LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6096 13.311413 13.311413 8906.2059 -388.29546 0 100 -389.21508 -389.21508 -69.972767 35.294004 35.293852 -280.50616 -389.21508 0 200 -389.26387 -389.26387 8.2044499 33.944162 33.835631 -43.166442 -389.26387 0 300 -389.27011 -389.27011 -14.434617 -12.04688 -12.333365 -18.923604 -389.27011 0 400 -389.27164 -389.27164 -7.1597603 0.76731272 8.9737037 -31.220297 -389.27164 0 500 -389.27181 -389.27181 -0.036399817 -0.043855711 -0.010736092 -0.054607648 -389.27181 0 600 -389.27181 -389.27181 -0.019129493 -0.041552944 -0.043192238 0.027356705 -389.27181 0 700 -389.27181 -389.27181 -0.02599764 -0.0099090837 -0.02004282 -0.048041018 -389.27181 0 800 -389.27181 -389.27181 8.6228258e-07 -6.5910214e-06 2.5185776e-07 8.9260114e-06 -389.27181 0 900 -389.27181 -389.27181 -1.4403197e-08 -2.4640985e-08 -2.6615083e-08 8.0464771e-09 -389.27181 0 1000 -389.27181 -389.27181 4.3260388e-09 3.3203068e-08 -2.0672245e-08 4.472936e-10 -389.27181 0 1100 -389.27181 -389.27181 3.3904468e-09 3.5297209e-09 1.1858093e-08 -5.216473e-09 -389.27181 0 1200 -389.27181 -389.27181 -4.0423666e-09 6.5811776e-09 -1.8591913e-10 -1.8522358e-08 -389.27181 0 1203 -389.27181 -389.27181 -5.7660373e-09 -7.0293906e-09 -5.9834076e-09 -4.2853136e-09 -389.27181 0 Loop time of 1.21631 on 1 procs for 1203 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 = -388.295458929 -389.271809185 -389.271809185 Force two-norm initial, final = 11.5078 1.25401e-11 Force max component initial, final = 10.5674 8.39436e-12 Final line search alpha, max atom move = 1 8.39436e-12 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74922 | 0.74922 | 0.74922 | 0.0 | 61.60 Neigh | 0.29823 | 0.29823 | 0.29823 | 0.0 | 24.52 Comm | 0.054841 | 0.054841 | 0.054841 | 0.0 | 4.51 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1138 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 392 Dangerous builds = 286 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -389.01122 -389.01122 -1763.2729 -1470.5251 -1447.2359 -2372.0578 -389.01122 0 1300 -389.61847 -389.61847 -86.525156 -153.48844 -24.363744 -81.723287 -389.61847 0 1400 -389.65337 -389.65337 -115.92135 117.12805 -466.42861 1.5365132 -389.65337 0 1500 -389.65791 -389.65791 23.52162 25.629084 29.194354 15.741421 -389.65791 0 1600 -389.65801 -389.65801 -0.43371302 -0.49687293 -0.2643126 -0.53995353 -389.65801 0 1700 -389.65801 -389.65801 1.3801212 1.8449726 0.71092587 1.5844652 -389.65801 0 1800 -389.65801 -389.65801 1.3578079 -0.44389593 2.4280351 2.0892846 -389.65801 0 1900 -389.65801 -389.65801 0.35831111 0.60678483 0.21443324 0.25371527 -389.65801 0 2000 -389.65801 -389.65801 -0.34620379 -0.98033408 -0.48224502 0.42396772 -389.65801 0 2100 -389.65801 -389.65801 -0.62798625 -0.18078034 -0.92135407 -0.78182432 -389.65801 0 2200 -389.65801 -389.65801 -0.28885206 -0.0078882122 -0.35075248 -0.5079155 -389.65801 0 2300 -389.65801 -389.65801 -0.37715225 0.18786827 -0.45462251 -0.86470251 -389.65801 0 2400 -389.65801 -389.65801 -0.11353357 -0.14108149 -0.16996139 -0.029557847 -389.65801 0 2500 -389.65801 -389.65801 -0.064209189 -0.050598188 0.10917278 -0.25120216 -389.65801 0 2600 -389.65801 -389.65801 -0.014981148 0.0009726186 -0.013400984 -0.03251508 -389.65801 0 2700 -389.65801 -389.65801 0.0073629277 -0.0047703333 0.019995031 0.0068640857 -389.65801 0 2800 -389.65801 -389.65801 0.0003839246 0.00045788304 -0.0013141015 0.0020079922 -389.65801 0 2900 -389.65801 -389.65801 0.00051315512 3.9448118e-05 0.0010795973 0.00042041994 -389.65801 0 3000 -389.65801 -389.65801 -8.0974416e-08 1.6442524e-06 -2.8958405e-07 -1.5975916e-06 -389.65801 0 3100 -389.65801 -389.65801 -7.3685466e-07 -6.6442187e-07 -7.3796955e-07 -8.0817255e-07 -389.65801 0 3200 -389.65801 -389.65801 -7.9799623e-09 1.8390759e-08 3.709873e-08 -7.9429375e-08 -389.65801 0 3300 -389.65801 -389.65801 2.9353155e-09 -6.5812269e-09 4.323289e-11 1.5343941e-08 -389.65801 0 3400 -389.65801 -389.65801 2.4608462e-08 6.0509316e-08 4.8430856e-08 -3.5114787e-08 -389.65801 0 3412 -389.65801 -389.65801 -1.4267116e-08 -1.9361235e-08 -1.9561503e-08 -3.8786087e-09 -389.65801 0 Loop time of 3.34408 on 1 procs for 2209 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 = -389.011224867 -389.658011733 -389.658011733 Force two-norm initial, final = 3.875 3.81718e-11 Force max component initial, final = 2.83128 2.32181e-11 Final line search alpha, max atom move = 1 2.32181e-11 Iterations, force evaluations = 2209 4417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6285 | 2.6285 | 2.6285 | 0.0 | 78.60 Neigh | 0.14628 | 0.14628 | 0.14628 | 0.0 | 4.37 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 3.93 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4373 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 234 Dangerous builds = 133 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -389.65801 -389.65801 -1.4267116e-08 -1.9361235e-08 -1.9561503e-08 -3.8786087e-09 -389.65801 0 3429 -389.65801 -389.65801 4.5951853e-09 1.1286641e-08 3.6398399e-09 -1.1409251e-09 -389.65801 0 Loop time of 0.026947 on 1 procs for 17 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.658011733 -389.658011733 -389.658011733 Force two-norm initial, final = 3.63033e-11 1.43595e-11 Force max component initial, final = 2.32207e-11 1.33979e-11 Final line search alpha, max atom move = 1 1.33979e-11 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02519 | 0.02519 | 0.02519 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001349 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3429 -389.64875 -389.64875 7.4569395 -77.285486 66.093872 33.562432 -389.64875 0 3500 -389.64877 -389.64877 1.0879458 1.5588448 -0.1201332 1.8251258 -389.64877 0 3600 -389.64877 -389.64877 0.22908142 -0.039038909 0.27766577 0.44861739 -389.64877 0 3700 -389.64877 -389.64877 0.067625771 0.0020868204 0.14331812 0.057472369 -389.64877 0 3800 -389.64877 -389.64877 0.0028839327 -0.014007569 0.034373317 -0.01171395 -389.64877 0 3898 -389.64877 -389.64877 -0.0020603555 -0.0049405464 -0.00080245886 -0.00043806122 -389.64877 0 Loop time of 0.651282 on 1 procs for 469 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648753952 -389.64877112 -389.64877112 Force two-norm initial, final = 0.127306 6.11036e-06 Force max component initial, final = 0.0917426 5.86549e-06 Final line search alpha, max atom move = 1 5.86549e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48202 | 0.48202 | 0.48202 | 0.0 | 74.01 Neigh | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.21 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 3.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.016705 | 0.016705 | 0.016705 | 0.0 | 2.56 Other | | 0.1271 | | | 19.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 3898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3898 -389.62604 -389.62604 15.306977 -107.03001 66.670044 86.2809 -389.62604 0 3900 -389.62606 -389.62606 -0.66633406 1.7456277 0.33956457 -4.0841944 -389.62606 0 4000 -389.6261 -389.6261 1.2828759 0.50138069 2.8028687 0.54437836 -389.6261 0 4100 -389.6261 -389.6261 1.233571 1.0239804 1.5441878 1.1325447 -389.6261 0 4200 -389.6261 -389.6261 0.42911853 0.16650817 0.73721663 0.38363078 -389.6261 0 4300 -389.6261 -389.6261 -0.14673837 -0.19154398 -0.26365175 0.014980617 -389.6261 0 4400 -389.6261 -389.6261 0.0080353241 0.0058417188 0.0072349355 0.011029318 -389.6261 0 4500 -389.6261 -389.6261 7.2828311e-06 6.4789599e-05 4.5970099e-05 -8.8911204e-05 -389.6261 0 4600 -389.6261 -389.6261 1.672443e-06 3.0154853e-06 1.8961562e-06 1.0568769e-07 -389.6261 0 4700 -389.6261 -389.6261 -1.1171819e-09 -3.62024e-09 3.9510723e-09 -3.6823779e-09 -389.6261 0 4766 -389.6261 -389.6261 4.7553e-09 6.1089553e-09 5.2559889e-09 2.9009559e-09 -389.6261 0 Loop time of 1.20377 on 1 procs for 868 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 = -389.626036828 -389.626102686 -389.626102686 Force two-norm initial, final = 0.182118 1.15475e-11 Force max component initial, final = 0.127052 7.25311e-12 Final line search alpha, max atom move = 1 7.25311e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99597 | 0.99597 | 0.99597 | 0.0 | 82.74 Neigh | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.19 Comm | 0.061507 | 0.061507 | 0.061507 | 0.0 | 5.11 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.1428 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 4766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4766 -389.59636 -389.59636 -19.556827 -194.54778 40.139598 95.737707 -389.59636 0 4800 -389.59644 -389.59644 0.076747462 -0.62773319 1.6706315 -0.81265594 -389.59644 0 4900 -389.59645 -389.59645 0.76431025 0.32380784 0.7495729 1.21955 -389.59645 0 5000 -389.59645 -389.59645 0.0054764542 0.0095459726 0.032507624 -0.025624234 -389.59645 0 5100 -389.59645 -389.59645 0.00016214827 0.00084708519 -0.00044680382 8.616345e-05 -389.59645 0 5200 -389.59645 -389.59645 -5.2543947e-07 -4.3644833e-07 -6.9194504e-07 -4.4792504e-07 -389.59645 0 5300 -389.59645 -389.59645 -1.4193101e-08 1.1033336e-07 -6.1480186e-08 -9.143248e-08 -389.59645 0 5354 -389.59645 -389.59645 -6.4400801e-09 9.4412458e-09 -1.498715e-08 -1.3774336e-08 -389.59645 0 Loop time of 0.839062 on 1 procs for 588 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 = -389.596363631 -389.596448351 -389.596448351 Force two-norm initial, final = 0.262097 2.86824e-11 Force max component initial, final = 0.230948 1.77896e-11 Final line search alpha, max atom move = 1 1.77896e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71204 | 0.71204 | 0.71204 | 0.0 | 84.86 Neigh | 0.0042772 | 0.0042772 | 0.0042772 | 0.0 | 0.51 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 1.77 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.1071 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5354 -389.56448 -389.56448 -45.201784 -241.01346 0.62418861 104.78392 -389.56448 0 5400 -389.56458 -389.56458 9.1772054 10.353019 7.5036436 9.6749533 -389.56458 0 5500 -389.56458 -389.56458 0.047011953 0.21414475 -0.09134472 0.018235829 -389.56458 0 5600 -389.56458 -389.56458 -0.0072576182 -0.019566499 -0.0040607425 0.0018543871 -389.56458 0 5700 -389.56458 -389.56458 -0.006731205 -0.0050614525 -0.0062319983 -0.0089001643 -389.56458 0 5800 -389.56458 -389.56458 -1.2894528e-07 -1.2012784e-06 1.3757436e-06 -5.6130107e-07 -389.56458 0 5900 -389.56458 -389.56458 -7.6361037e-08 -8.3832437e-08 -3.4490641e-08 -1.1076003e-07 -389.56458 0 6000 -389.56458 -389.56458 -1.5935228e-08 -7.689282e-09 -2.4995525e-08 -1.5120878e-08 -389.56458 0 6048 -389.56458 -389.56458 -1.6192599e-10 1.27829e-11 -1.226983e-09 7.2842217e-10 -389.56458 0 Loop time of 0.971184 on 1 procs for 694 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 = -389.564484613 -389.564583521 -389.564583521 Force two-norm initial, final = 0.312213 2.51236e-12 Force max component initial, final = 0.286103 1.45639e-12 Final line search alpha, max atom move = 1 1.45639e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78008 | 0.78008 | 0.78008 | 0.0 | 80.32 Neigh | 0.0088179 | 0.0088179 | 0.0088179 | 0.0 | 0.91 Comm | 0.0604 | 0.0604 | 0.0604 | 0.0 | 6.22 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.121 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 6048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6048 -389.53187 -389.53187 -30.471134 -201.51635 -36.335173 146.43812 -389.53187 0 6100 -389.532 -389.532 -0.92171913 -1.4829897 -1.2237746 -0.058393109 -389.532 0 6200 -389.532 -389.532 -0.91346776 -0.70725459 -1.7200093 -0.31313942 -389.532 0 6300 -389.53201 -389.53201 -1.1478628 -0.51315405 -2.2033455 -0.72708894 -389.53201 0 6400 -389.53201 -389.53201 -0.33574188 -0.74939519 1.8847683 -2.1425987 -389.53201 0 6500 -389.53201 -389.53201 -0.14781798 -0.15090098 -0.31224417 0.019691218 -389.53201 0 6600 -389.53201 -389.53201 -0.017179972 0.0054753349 -0.087689712 0.030674461 -389.53201 0 6700 -389.53201 -389.53201 -0.034699404 0.041270164 -0.06775461 -0.077613767 -389.53201 0 6800 -389.53201 -389.53201 8.0605664e-05 -0.00084297989 7.4875242e-05 0.0010099216 -389.53201 0 6900 -389.53201 -389.53201 3.0521536e-05 1.1237218e-05 4.5071755e-05 3.5255636e-05 -389.53201 0 7000 -389.53201 -389.53201 -2.0513168e-09 5.9948245e-08 1.8138898e-08 -8.4241094e-08 -389.53201 0 7100 -389.53201 -389.53201 7.924663e-10 9.7763401e-09 7.8951136e-09 -1.5294055e-08 -389.53201 0 7109 -389.53201 -389.53201 7.0567725e-09 1.4080577e-08 -3.0763074e-09 1.0166048e-08 -389.53201 0 Loop time of 1.1653 on 1 procs for 1061 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531865155 -389.532006254 -389.532006254 Force two-norm initial, final = 0.299404 2.52323e-11 Force max component initial, final = 0.239205 1.67174e-11 Final line search alpha, max atom move = 1 1.67174e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 86.02 Neigh | 0.0080919 | 0.0080919 | 0.0080919 | 0.0 | 0.69 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 3.39 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.10 Other | | 0.1139 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 7109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7109 -389.50155 -389.50155 25.24458 -37.691505 -63.06668 176.49193 -389.50155 0 7200 -389.50172 -389.50172 0.24508777 15.120703 0.71399494 -15.099435 -389.50172 0 7300 -389.50172 -389.50172 -0.19059109 -0.17347639 -0.2349505 -0.16334636 -389.50172 0 7400 -389.50172 -389.50172 -0.0032894286 0.0089100639 -0.013187694 -0.0055906556 -389.50172 0 7500 -389.50172 -389.50172 -0.022841664 -0.057859336 -0.0090200346 -0.001645621 -389.50172 0 7600 -389.50172 -389.50172 -0.00011181732 -0.0014277447 0.0008886788 0.00020361393 -389.50172 0 7700 -389.50172 -389.50172 -4.2682344e-05 -9.9502438e-05 -3.9121413e-05 1.0576819e-05 -389.50172 0 7800 -389.50172 -389.50172 -2.0580585e-06 -2.5582471e-06 -1.7683348e-06 -1.8475937e-06 -389.50172 0 7900 -389.50172 -389.50172 -4.4598284e-08 -6.8274735e-08 -3.914162e-08 -2.6378497e-08 -389.50172 0 7951 -389.50172 -389.50172 -2.9083948e-09 -2.0358109e-09 -3.9498736e-09 -2.7394998e-09 -389.50172 0 Loop time of 0.914678 on 1 procs for 842 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 = -389.50155273 -389.501722907 -389.501722907 Force two-norm initial, final = 0.228258 1.77668e-11 Force max component initial, final = 0.209494 4.73419e-12 Final line search alpha, max atom move = 1 4.73419e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75476 | 0.75476 | 0.75476 | 0.0 | 82.52 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 2.07 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 2.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.1171 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 7951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7951 -389.47908 -389.47908 142.65065 217.6809 -25.580917 235.85196 -389.47908 0 8000 -389.47941 -389.47941 1.5363601 1.2693709 0.66017909 2.6795302 -389.47941 0 8100 -389.47944 -389.47944 2.2505231 2.8444577 1.2699981 2.6371136 -389.47944 0 8200 -389.47944 -389.47944 0.018093622 0.026621846 0.010217316 0.017441705 -389.47944 0 8300 -389.47944 -389.47944 -0.0075368589 -0.030007505 0.0139414 -0.006544472 -389.47944 0 8400 -389.47944 -389.47944 0.00067986742 0.00069057979 0.0006193183 0.00072970416 -389.47944 0 8500 -389.47944 -389.47944 -4.4922151e-06 -1.0661741e-05 8.5652255e-06 -1.138013e-05 -389.47944 0 8600 -389.47944 -389.47944 2.8054924e-07 2.3796139e-07 3.5085599e-07 2.5283034e-07 -389.47944 0 8700 -389.47944 -389.47944 4.8048254e-09 2.2302227e-09 8.0973733e-09 4.0868801e-09 -389.47944 0 8800 -389.47944 -389.47944 -6.4913763e-10 -1.2721983e-09 -1.0326316e-09 3.5741703e-10 -389.47944 0 8829 -389.47944 -389.47944 -3.0579743e-10 1.5440951e-09 1.0056069e-09 -3.4670942e-09 -389.47944 0 Loop time of 1.47239 on 1 procs for 878 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479083966 -389.479442098 -389.479442098 Force two-norm initial, final = 0.384273 4.74325e-12 Force max component initial, final = 0.279965 4.11565e-12 Final line search alpha, max atom move = 1 4.11565e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 84.51 Neigh | 0.046448 | 0.046448 | 0.046448 | 0.0 | 3.15 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.46 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1591 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 8829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8829 -389.46425 -389.46425 25.695194 -34.723518 -27.558384 139.36748 -389.46425 0 8900 -389.46437 -389.46437 13.780725 15.128095 21.380123 4.833958 -389.46437 0 9000 -389.46437 -389.46437 0.35260762 0.64187203 1.4183725 -1.0024217 -389.46437 0 9100 -389.46437 -389.46437 -0.017317326 -0.079179501 0.10007856 -0.072851035 -389.46437 0 9200 -389.46437 -389.46437 0.0050182021 -0.13289379 0.058867046 0.089081351 -389.46437 0 9300 -389.46437 -389.46437 0.0016127104 -0.009444856 0.010251661 0.0040313261 -389.46437 0 9400 -389.46437 -389.46437 8.4232972e-05 0.00010143012 2.6182712e-06 0.00014865052 -389.46437 0 9500 -389.46437 -389.46437 3.6102597e-06 3.3397106e-06 1.0864832e-06 6.4045855e-06 -389.46437 0 9600 -389.46437 -389.46437 -6.5924834e-08 3.4720054e-09 -3.1409828e-07 1.1285177e-07 -389.46437 0 9700 -389.46437 -389.46437 4.7805253e-09 -1.304268e-08 5.0763637e-08 -2.3379381e-08 -389.46437 0 9800 -389.46437 -389.46437 -1.3386805e-08 -2.5447306e-08 -6.6900705e-09 -8.0230376e-09 -389.46437 0 9811 -389.46437 -389.46437 -2.1097027e-08 -2.9311348e-08 -2.4812329e-08 -9.1674042e-09 -389.46437 0 Loop time of 1.53791 on 1 procs for 982 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 = -389.464245884 -389.464373774 -389.464373774 Force two-norm initial, final = 0.174467 4.71654e-11 Force max component initial, final = 0.165466 3.48044e-11 Final line search alpha, max atom move = 1 3.48044e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 81.91 Neigh | 0.028947 | 0.028947 | 0.028947 | 0.0 | 1.88 Comm | 0.055297 | 0.055297 | 0.055297 | 0.0 | 3.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.08 Other | | 0.1925 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 52 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 : 9811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9811 -389.44833 -389.44833 33.051125 38.288582 -20.635858 81.500651 -389.44833 0 9900 -389.44839 -389.44839 0.19511736 0.37826967 0.22156442 -0.014482026 -389.44839 0 10000 -389.44839 -389.44839 -0.043969815 -0.049507754 0.0057660532 -0.088167746 -389.44839 0 10100 -389.44839 -389.44839 -0.090977717 -0.070494392 -0.13708464 -0.065354124 -389.44839 0 10200 -389.44839 -389.44839 0.0051462123 0.0048276405 -0.051706613 0.06231761 -389.44839 0 10300 -389.44839 -389.44839 0.0010507919 0.0010991242 0.00055306438 0.0015001872 -389.44839 0 10400 -389.44839 -389.44839 4.927189e-07 -6.9413723e-08 8.6062522e-08 1.4615079e-06 -389.44839 0 10500 -389.44839 -389.44839 5.5584516e-08 2.1085e-07 -7.2965984e-08 2.8869534e-08 -389.44839 0 10600 -389.44839 -389.44839 -5.9476147e-09 -3.1745995e-09 -1.3146525e-08 -1.5217193e-09 -389.44839 0 10700 -389.44839 -389.44839 -8.1373314e-09 -6.7671627e-09 -5.1732786e-09 -1.2471553e-08 -389.44839 0 10768 -389.44839 -389.44839 -1.8369849e-09 -5.5508962e-09 -1.2715111e-09 1.3114525e-09 -389.44839 0 Loop time of 1.5028 on 1 procs for 957 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 = -389.448326998 -389.448392324 -389.448392324 Force two-norm initial, final = 0.110515 8.79889e-12 Force max component initial, final = 0.0967686 6.59107e-12 Final line search alpha, max atom move = 1 6.59107e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 83.10 Neigh | 0.005599 | 0.005599 | 0.005599 | 0.0 | 0.37 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 1.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.08 Other | | 0.2213 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10768 -389.43614 -389.43614 -80.949481 -218.35472 -20.243459 -4.2502615 -389.43614 0 10800 -389.43618 -389.43618 -0.22632354 -0.20645384 -0.43289752 -0.039619258 -389.43618 0 10900 -389.43618 -389.43618 -0.26464371 -0.23921358 -0.54642618 -0.0082913758 -389.43618 0 11000 -389.43618 -389.43618 -0.19691335 -0.42900776 -0.10073692 -0.060995387 -389.43618 0 11100 -389.43618 -389.43618 -0.06979157 0.0027940649 -0.11201568 -0.1001531 -389.43618 0 11200 -389.43618 -389.43618 -6.9258037e-06 -1.9317165e-06 -3.9738042e-05 2.0892348e-05 -389.43618 0 11300 -389.43618 -389.43618 5.1586277e-05 4.8335076e-05 5.0189031e-05 5.6234724e-05 -389.43618 0 11400 -389.43618 -389.43618 -4.1313357e-09 -1.5873098e-08 -1.2381861e-08 1.5860952e-08 -389.43618 0 11479 -389.43618 -389.43618 -7.1812738e-09 -4.2169136e-09 -7.3860517e-09 -9.9408562e-09 -389.43618 0 Loop time of 1.09554 on 1 procs for 711 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 = -389.436142626 -389.436180361 -389.436180361 Force two-norm initial, final = 0.260629 1.67628e-11 Force max component initial, final = 0.259279 1.18019e-11 Final line search alpha, max atom move = 1 1.18019e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90113 | 0.90113 | 0.90113 | 0.0 | 82.25 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.15 Comm | 0.057181 | 0.057181 | 0.057181 | 0.0 | 5.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.07 Other | | 0.1346 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 11479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11479 -389.43465 -389.43465 17.256158 -72.835226 41.22419 83.379511 -389.43465 0 11500 -389.4347 -389.4347 1.4286668 -3.4759089 3.6622937 4.0996154 -389.4347 0 11600 -389.43471 -389.43471 -0.37797442 -0.58297634 -0.3704857 -0.18046122 -389.43471 0 11700 -389.43471 -389.43471 -0.49957809 -0.8007844 -0.63545338 -0.062496497 -389.43471 0 11800 -389.43471 -389.43471 -0.41764804 -0.60994484 -0.26236094 -0.38063833 -389.43471 0 11900 -389.43471 -389.43471 -0.012372203 0.064401177 -0.047117169 -0.054400617 -389.43471 0 12000 -389.43471 -389.43471 -0.0011301441 -0.001844387 9.6271473e-05 -0.0016423168 -389.43471 0 12100 -389.43471 -389.43471 -1.6061234e-05 -2.7822182e-05 2.2762701e-05 -4.312422e-05 -389.43471 0 12200 -389.43471 -389.43471 -1.1291385e-06 6.7116137e-08 -6.3731195e-07 -2.8172196e-06 -389.43471 0 12300 -389.43471 -389.43471 -1.4763966e-08 -1.2388861e-08 -1.7648276e-08 -1.4254761e-08 -389.43471 0 12310 -389.43471 -389.43471 -2.4926225e-09 1.3213459e-09 -8.3163216e-09 -4.8289182e-10 -389.43471 0 Loop time of 1.35346 on 1 procs for 831 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 = -389.434653215 -389.434713181 -389.434713181 Force two-norm initial, final = 0.140661 1.47867e-11 Force max component initial, final = 0.0989966 9.87416e-12 Final line search alpha, max atom move = 1 9.87416e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 83.54 Neigh | 0.0085993 | 0.0085993 | 0.0085993 | 0.0 | 0.64 Comm | 0.062487 | 0.062487 | 0.062487 | 0.0 | 4.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.07 Other | | 0.1505 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 12310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12310 -389.43863 -389.43863 105.88823 120.49397 52.98878 144.18193 -389.43863 0 12400 -389.43884 -389.43884 -3.8448094 -2.7433739 -3.6685166 -5.1225378 -389.43884 0 12500 -389.43885 -389.43885 -0.51035444 -0.58916519 -0.57750487 -0.36439325 -389.43885 0 12600 -389.43885 -389.43885 -0.11211992 -0.14597179 -0.11271114 -0.077676841 -389.43885 0 12700 -389.43885 -389.43885 0.0062381113 0.072273185 0.011816479 -0.065375331 -389.43885 0 12800 -389.43885 -389.43885 0.00049333881 -0.00053838962 0.0041671215 -0.0021487155 -389.43885 0 12900 -389.43885 -389.43885 3.8961113e-05 8.36554e-05 1.8025663e-06 3.1425371e-05 -389.43885 0 13000 -389.43885 -389.43885 7.1481723e-06 1.1607217e-05 5.3878858e-06 4.4494139e-06 -389.43885 0 13006 -389.43885 -389.43885 3.8183958e-06 3.1598575e-05 -2.2648812e-06 -1.7878506e-05 -389.43885 0 Loop time of 1.09488 on 1 procs for 696 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438633215 -389.438850648 -389.438850648 Force two-norm initial, final = 0.233196 4.34157e-08 Force max component initial, final = 0.171196 3.75235e-08 Final line search alpha, max atom move = 1 3.75235e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81403 | 0.81403 | 0.81403 | 0.0 | 74.35 Neigh | 0.078552 | 0.078552 | 0.078552 | 0.0 | 7.17 Comm | 0.064061 | 0.064061 | 0.064061 | 0.0 | 5.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.1374 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 13006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13006 -389.44515 -389.44515 154.13141 222.34444 25.174625 214.87517 -389.44515 0 13100 -389.44568 -389.44568 1.771115 2.5506039 2.028904 0.73383707 -389.44568 0 13200 -389.44568 -389.44568 -0.048059049 0.02614012 -0.09090418 -0.079413087 -389.44568 0 13300 -389.44568 -389.44568 -0.068232396 -0.22221468 -0.03698293 0.054500425 -389.44568 0 13400 -389.44568 -389.44568 -0.117247 -0.25807988 0.13665027 -0.23031138 -389.44568 0 13500 -389.44568 -389.44568 -0.033468366 -0.0025901018 0.014989699 -0.1128047 -389.44568 0 13600 -389.44568 -389.44568 -0.044381985 -0.043213019 -0.034572141 -0.055360794 -389.44568 0 13679 -389.44568 -389.44568 0.0032474723 0.0033491594 0.0031639793 0.0032292783 -389.44568 0 Loop time of 0.944001 on 1 procs for 673 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 = -389.445150918 -389.445681726 -389.445681726 Force two-norm initial, final = 0.370134 8.37115e-06 Force max component initial, final = 0.264054 3.97802e-06 Final line search alpha, max atom move = 1 3.97802e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.758 | 0.758 | 0.758 | 0.0 | 80.30 Neigh | 0.045719 | 0.045719 | 0.045719 | 0.0 | 4.84 Comm | 0.042114 | 0.042114 | 0.042114 | 0.0 | 4.46 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.08 Other | | 0.09733 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 13679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13679 -389.45417 -389.45417 146.51233 182.67356 -0.789609 257.65304 -389.45417 0 13700 -389.45469 -389.45469 120.82536 199.20284 93.172867 70.100375 -389.45469 0 13800 -389.455 -389.455 -6.4071183 6.337687 -5.2784182 -20.280624 -389.455 0 13900 -389.45501 -389.45501 -0.14687945 -0.32928815 -0.13456772 0.023217527 -389.45501 0 14000 -389.45501 -389.45501 -0.47981544 -0.65087415 -0.38583699 -0.4027352 -389.45501 0 14100 -389.45501 -389.45501 -0.10504662 -0.10359654 -0.21026692 -0.001276411 -389.45501 0 14200 -389.45501 -389.45501 -0.091989545 -0.19537895 -0.03565637 -0.044933317 -389.45501 0 14300 -389.45501 -389.45501 -0.075579502 -0.061289308 -0.13869645 -0.026752746 -389.45501 0 14400 -389.45501 -389.45501 -0.0099283057 -0.011851785 -0.0063388297 -0.011594303 -389.45501 0 14500 -389.45501 -389.45501 6.0304647e-05 -0.0001109052 -0.00012696206 0.0004187812 -389.45501 0 14600 -389.45501 -389.45501 -8.3495456e-06 -9.1563497e-05 5.6751226e-05 9.7636338e-06 -389.45501 0 14670 -389.45501 -389.45501 -1.1247709e-07 -4.0198889e-07 -6.0724018e-07 6.717978e-07 -389.45501 0 Loop time of 0.969996 on 1 procs for 991 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 = -389.454172643 -389.455009278 -389.455009278 Force two-norm initial, final = 0.376777 2.11338e-09 Force max component initial, final = 0.306081 7.97956e-10 Final line search alpha, max atom move = 1 7.97956e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78791 | 0.78791 | 0.78791 | 0.0 | 81.23 Neigh | 0.047831 | 0.047831 | 0.047831 | 0.0 | 4.93 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 3.68 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.09736 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 14670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14670 -389.46401 -389.46401 156.08377 112.69459 9.945325 345.61141 -389.46401 0 14700 -389.46477 -389.46477 -0.3091306 21.65017 -15.753954 -6.823608 -389.46477 0 14800 -389.46502 -389.46502 -4.4200925 -13.627395 2.9691316 -2.6020138 -389.46502 0 14900 -389.46503 -389.46503 -1.3972058 -0.65624899 -2.3317811 -1.2035872 -389.46503 0 15000 -389.46503 -389.46503 -0.32034567 0.064018204 -0.63362766 -0.39142757 -389.46503 0 15100 -389.46503 -389.46503 -0.25134408 -0.2054941 -0.39616119 -0.15237695 -389.46503 0 15148 -389.46503 -389.46503 -0.0036031086 -0.0046332704 -0.0044715145 -0.0017045409 -389.46503 0 Loop time of 0.51207 on 1 procs for 478 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 = -389.464013622 -389.465028356 -389.465028356 Force two-norm initial, final = 0.434093 2.24293e-05 Force max component initial, final = 0.410731 5.50802e-06 Final line search alpha, max atom move = 1 5.50802e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36801 | 0.36801 | 0.36801 | 0.0 | 71.87 Neigh | 0.075576 | 0.075576 | 0.075576 | 0.0 | 14.76 Comm | 0.029898 | 0.029898 | 0.029898 | 0.0 | 5.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.03799 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15148 -389.47243 -389.47243 207.50498 90.881261 45.441581 486.1921 -389.47243 0 15200 -389.47355 -389.47355 -29.576018 -27.774077 -6.9655506 -53.988426 -389.47355 0 15300 -389.47362 -389.47362 0.16936779 0.13968799 0.17260224 0.19581315 -389.47362 0 15400 -389.47362 -389.47362 0.57407605 0.3671881 0.56010878 0.79493127 -389.47362 0 15500 -389.47362 -389.47362 0.075218704 0.0085781117 -0.44629927 0.66337727 -389.47362 0 15600 -389.47362 -389.47362 0.30460723 0.19472756 0.032420089 0.68667403 -389.47362 0 15700 -389.47362 -389.47362 0.11868613 0.33537987 -0.030556602 0.051235123 -389.47362 0 15800 -389.47362 -389.47362 0.034765271 0.034248018 0.043253714 0.02679408 -389.47362 0 15900 -389.47362 -389.47362 0.0001611226 -4.239533e-05 -0.000236329 0.00076209212 -389.47362 0 16000 -389.47362 -389.47362 -4.3824552e-05 0.00032950391 -0.00081318786 0.00035221029 -389.47362 0 16100 -389.47362 -389.47362 -1.5590215e-05 8.0731062e-06 -5.0669503e-05 -4.1742477e-06 -389.47362 0 16200 -389.47362 -389.47362 -2.3375632e-09 3.8596271e-08 6.9185221e-09 -5.2527483e-08 -389.47362 0 16300 -389.47362 -389.47362 -4.8848204e-11 8.1087713e-09 7.9364087e-09 -1.6191725e-08 -389.47362 0 16325 -389.47362 -389.47362 1.1486997e-08 1.7039286e-08 1.9703812e-08 -2.2821076e-09 -389.47362 0 Loop time of 1.53025 on 1 procs for 1177 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 = -389.472428209 -389.473617822 -389.473617822 Force two-norm initial, final = 0.593202 3.60039e-11 Force max component initial, final = 0.57799 2.34338e-11 Final line search alpha, max atom move = 1 2.34338e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 83.10 Neigh | 0.037943 | 0.037943 | 0.037943 | 0.0 | 2.48 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 3.05 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.08 Other | | 0.1725 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 82 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 : 16325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16325 -389.47037 -389.47037 -15.811957 -39.772279 30.39601 -38.059601 -389.47037 0 16400 -389.47038 -389.47038 2.5849054 3.8935514 1.2956166 2.5655483 -389.47038 0 16500 -389.47038 -389.47038 0.065896206 0.079561313 0.05489245 0.063234856 -389.47038 0 16600 -389.47038 -389.47038 0.11853497 0.031975258 0.21872372 0.10490593 -389.47038 0 16700 -389.47038 -389.47038 0.0366043 0.043622653 0.030205438 0.035984807 -389.47038 0 16800 -389.47038 -389.47038 0.00019317066 -0.00038862861 0.00067108246 0.00029705811 -389.47038 0 16900 -389.47038 -389.47038 7.3668207e-06 5.0651196e-06 4.5343147e-06 1.2501028e-05 -389.47038 0 17000 -389.47038 -389.47038 4.4508084e-07 1.4554273e-06 -1.4616314e-06 1.3414467e-06 -389.47038 0 17100 -389.47038 -389.47038 9.1538687e-08 5.4733854e-08 7.7792108e-08 1.420901e-07 -389.47038 0 17101 -389.47038 -389.47038 -7.6870821e-08 -1.7633758e-07 -1.2312254e-07 6.8847655e-08 -389.47038 0 Loop time of 1.09908 on 1 procs for 776 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470372356 -389.470381527 -389.470381527 Force two-norm initial, final = 0.0749138 2.92004e-10 Force max component initial, final = 0.0472947 2.09694e-10 Final line search alpha, max atom move = 1 2.09694e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 86.98 Neigh | 0.006577 | 0.006577 | 0.006577 | 0.0 | 0.60 Comm | 0.042612 | 0.042612 | 0.042612 | 0.0 | 3.88 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.08 Other | | 0.09283 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 17101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17101 -389.45183 -389.45183 -192.07304 -143.31525 14.036258 -446.94014 -389.45183 0 17200 -389.45306 -389.45306 -4.8591879 -8.3346041 -5.0622472 -1.1807124 -389.45306 0 17300 -389.45307 -389.45307 -0.62345921 3.2957588 -1.0894583 -4.0766782 -389.45307 0 17400 -389.45308 -389.45308 -0.095931791 -0.22274153 -0.060049822 -0.0050040238 -389.45308 0 17500 -389.45308 -389.45308 0.0032601792 0.016565075 0.0029971149 -0.0097816527 -389.45308 0 17553 -389.45308 -389.45308 -0.016199697 -0.018686166 -0.017037433 -0.012875493 -389.45308 0 Loop time of 0.853113 on 1 procs for 452 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451832106 -389.453076204 -389.453076204 Force two-norm initial, final = 0.560604 3.80566e-05 Force max component initial, final = 0.531461 2.22122e-05 Final line search alpha, max atom move = 1 2.22122e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63946 | 0.63946 | 0.63946 | 0.0 | 74.96 Neigh | 0.08761 | 0.08761 | 0.08761 | 0.0 | 10.27 Comm | 0.031843 | 0.031843 | 0.031843 | 0.0 | 3.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.09358 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17553 -389.41761 -389.41761 -131.09268 -139.29589 14.124179 -268.10633 -389.41761 0 17600 -389.41797 -389.41797 7.3953111 7.8440874 5.0378684 9.3039774 -389.41797 0 17700 -389.41801 -389.41801 -0.21162141 -0.5936041 -0.6313504 0.59009027 -389.41801 0 17800 -389.41801 -389.41801 0.027651646 -0.054887191 0.095845328 0.041996801 -389.41801 0 17900 -389.41801 -389.41801 0.007317628 0.0048120438 0.018249483 -0.0011086432 -389.41801 0 18000 -389.41801 -389.41801 -0.0014998961 -0.015063673 -0.0024381409 0.013002125 -389.41801 0 18100 -389.41801 -389.41801 -2.2709665e-05 7.2659333e-05 0.00016233502 -0.00030312335 -389.41801 0 18200 -389.41801 -389.41801 1.7179427e-06 -3.3918359e-06 -1.2730066e-05 2.127573e-05 -389.41801 0 18300 -389.41801 -389.41801 3.6069374e-07 3.0261057e-08 3.4888292e-07 7.0293724e-07 -389.41801 0 18339 -389.41801 -389.41801 -5.3501006e-08 -6.0315201e-08 -4.9101286e-08 -5.1086532e-08 -389.41801 0 Loop time of 1.24261 on 1 procs for 786 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 = -389.417613924 -389.418008629 -389.418008629 Force two-norm initial, final = 0.361658 1.2519e-10 Force max component initial, final = 0.318699 7.16875e-11 Final line search alpha, max atom move = 1 7.16875e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99023 | 0.99023 | 0.99023 | 0.0 | 79.69 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 2.34 Comm | 0.080979 | 0.080979 | 0.080979 | 0.0 | 6.52 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.1412 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 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 : 18339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18339 -389.35794 -389.35794 -19.024435 -96.747722 10.569509 29.104908 -389.35794 0 18400 -389.35858 -389.35858 0.26937522 0.076513202 0.29188821 0.43972425 -389.35858 0 18500 -389.35858 -389.35858 0.024585821 0.037576835 0.023998901 0.012181725 -389.35858 0 18600 -389.35858 -389.35858 0.0042609427 0.0071293214 0.040461083 -0.034807576 -389.35858 0 18700 -389.35858 -389.35858 0.00022814506 0.00055020696 -0.00093944142 0.0010736696 -389.35858 0 18800 -389.35858 -389.35858 4.9088212e-05 -0.00023406983 0.00050839181 -0.00012705734 -389.35858 0 18806 -389.35858 -389.35858 0.00020304081 -0.00014697623 0.00080173543 -4.5636766e-05 -389.35858 0 Loop time of 0.710272 on 1 procs for 467 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 = -389.357936043 -389.358575332 -389.358575332 Force two-norm initial, final = 0.157075 1.01096e-06 Force max component initial, final = 0.114982 9.52739e-07 Final line search alpha, max atom move = 1 9.52739e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60595 | 0.60595 | 0.60595 | 0.0 | 85.31 Neigh | 0.024671 | 0.024671 | 0.024671 | 0.0 | 3.47 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.08 Other | | 0.05748 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18806 -389.2717 -389.2717 110.04551 -15.295719 10.0311 335.40114 -389.2717 0 18900 -389.27427 -389.27427 4.7667423 4.6051233 -2.7047931 12.399897 -389.27427 0 19000 -389.27428 -389.27428 1.3233429 2.2270849 0.042122896 1.7008208 -389.27428 0 19100 -389.27428 -389.27428 0.21503356 0.1915687 0.486231 -0.032699024 -389.27428 0 19200 -389.27428 -389.27428 -0.0089824122 -0.011702131 -0.038789461 0.023544355 -389.27428 0 19300 -389.27428 -389.27428 0.016215761 0.019142173 0.016097964 0.013407147 -389.27428 0 19400 -389.27428 -389.27428 -0.0028514496 -0.0013824208 0.0035127496 -0.010684678 -389.27428 0 19500 -389.27428 -389.27428 -0.00011469382 -0.0003061486 -0.00013806442 0.00010013158 -389.27428 0 19600 -389.27428 -389.27428 -2.7309947e-06 -3.501762e-06 -2.0904293e-06 -2.6007928e-06 -389.27428 0 19700 -389.27428 -389.27428 6.7642611e-08 1.2180582e-07 -7.4027697e-09 8.8524783e-08 -389.27428 0 19800 -389.27428 -389.27428 4.2419411e-09 2.0302948e-08 1.8383077e-09 -9.4154324e-09 -389.27428 0 19803 -389.27428 -389.27428 9.5895782e-09 7.2289197e-09 1.0378287e-08 1.1161528e-08 -389.27428 0 Loop time of 1.49549 on 1 procs for 997 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 = -389.271698648 -389.274276826 -389.274276826 Force two-norm initial, final = 0.442679 2.05756e-11 Force max component initial, final = 0.398611 1.32634e-11 Final line search alpha, max atom move = 1 1.32634e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 79.85 Neigh | 0.028315 | 0.028315 | 0.028315 | 0.0 | 1.89 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 4.47 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.07 Other | | 0.2049 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 19803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19803 -389.16592 -389.16592 226.5819 84.778809 31.743917 563.22296 -389.16592 0 19900 -389.17082 -389.17082 -1.6590363 -2.1192369 -1.3672072 -1.4906648 -389.17082 0 20000 -389.17086 -389.17086 -0.63240469 -0.88005767 -0.41647445 -0.60068194 -389.17086 0 20100 -389.17086 -389.17086 -0.0065639391 -0.025996409 0.044150742 -0.037846151 -389.17086 0 20124 -389.17086 -389.17086 -0.072274024 -0.062784941 -0.073521016 -0.080516116 -389.17086 0 Loop time of 0.543383 on 1 procs for 321 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 = -389.165922393 -389.17085554 -389.17085554 Force two-norm initial, final = 0.726458 0.000151972 Force max component initial, final = 0.669465 9.56959e-05 Final line search alpha, max atom move = 1 9.56959e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41551 | 0.41551 | 0.41551 | 0.0 | 76.47 Neigh | 0.066134 | 0.066134 | 0.066134 | 0.0 | 12.17 Comm | 0.010081 | 0.010081 | 0.010081 | 0.0 | 1.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.07 Other | | 0.0512 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 62 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 : 20124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20124 -389.05113 -389.05113 364.19397 240.99911 98.057238 753.52556 -389.05113 0 20200 -389.05865 -389.05865 -5.6937674 -22.463858 1.6798493 3.7027068 -389.05865 0 20300 -389.05869 -389.05869 -2.1457097 2.2114493 -2.9548712 -5.6937072 -389.05869 0 20400 -389.05869 -389.05869 0.05684119 -0.0025832562 0.14758503 0.025521801 -389.05869 0 20500 -389.05869 -389.05869 -0.017170171 -0.034554325 -0.026883774 0.0099275842 -389.05869 0 20600 -389.05869 -389.05869 -0.0037926233 -0.0032324417 -0.0063589301 -0.0017864981 -389.05869 0 20700 -389.05869 -389.05869 -0.0010114539 -0.0018301852 0.00027302533 -0.001477202 -389.05869 0 20800 -389.05869 -389.05869 -0.00028618148 -0.00038421964 -0.00021243835 -0.00026188647 -389.05869 0 20900 -389.05869 -389.05869 5.9452587e-06 1.1445983e-05 3.1506513e-06 3.2391415e-06 -389.05869 0 20941 -389.05869 -389.05869 9.5533226e-09 5.7194622e-08 -1.4373832e-07 1.1520366e-07 -389.05869 0 Loop time of 1.28378 on 1 procs for 817 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 = -389.051126903 -389.058690788 -389.058690788 Force two-norm initial, final = 0.9994 2.30755e-10 Force max component initial, final = 0.895932 1.70974e-10 Final line search alpha, max atom move = 1 1.70974e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 77.93 Neigh | 0.031669 | 0.031669 | 0.031669 | 0.0 | 2.47 Comm | 0.052436 | 0.052436 | 0.052436 | 0.0 | 4.08 Output | 0.0093446 | 0.0093446 | 0.0093446 | 0.0 | 0.73 Modify | 0.011523 | 0.011523 | 0.011523 | 0.0 | 0.90 Other | | 0.1784 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14351 Ave neighs/atom = 123.716 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20941 -388.93916 -388.93916 501.2261 420.96827 181.29538 901.41464 -388.93916 0 21000 -388.949 -388.949 -19.401476 -21.868994 -13.183542 -23.151891 -388.949 0 21100 -388.94922 -388.94922 0.61595161 1.0528553 -0.028678992 0.82367855 -388.94922 0 21200 -388.94922 -388.94922 -0.58613377 -1.1904346 -0.75956 0.19159325 -388.94922 0 21300 -388.94922 -388.94922 0.73219005 0.78890729 0.76285241 0.64481045 -388.94922 0 21400 -388.94922 -388.94922 -0.080124651 -0.0045985407 -0.10543483 -0.13034058 -388.94922 0 21500 -388.94922 -388.94922 -0.017948478 -0.022350473 -0.013024712 -0.018470248 -388.94922 0 21600 -388.94922 -388.94922 -0.029246141 -0.035435306 -0.031302488 -0.021000628 -388.94922 0 21700 -388.94922 -388.94922 -0.010035042 -0.013571901 -0.0095113433 -0.0070218804 -388.94922 0 21800 -388.94922 -388.94922 -0.00075247575 -0.0017485726 -0.00020866352 -0.00030019112 -388.94922 0 21900 -388.94922 -388.94922 -9.2440451e-06 -9.3550381e-06 -9.8679671e-06 -8.5091302e-06 -388.94922 0 22000 -388.94922 -388.94922 -2.2979643e-06 -5.1114974e-06 -2.3279882e-06 5.4559285e-07 -388.94922 0 22100 -388.94922 -388.94922 1.9645632e-08 2.4720445e-08 2.3630433e-08 1.058602e-08 -388.94922 0 22200 -388.94922 -388.94922 2.3159317e-08 2.279408e-08 3.0269019e-08 1.6414852e-08 -388.94922 0 22201 -388.94922 -388.94922 -1.6283482e-09 -2.7736068e-09 6.1656737e-09 -8.2771113e-09 -388.94922 0 Loop time of 1.87488 on 1 procs for 1260 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 = -388.939162812 -388.94922363 -388.94922363 Force two-norm initial, final = 1.2543 1.33455e-11 Force max component initial, final = 1.0723 9.84751e-12 Final line search alpha, max atom move = 1 9.84751e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 80.11 Neigh | 0.055721 | 0.055721 | 0.055721 | 0.0 | 2.97 Comm | 0.051745 | 0.051745 | 0.051745 | 0.0 | 2.76 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.07 Other | | 0.2639 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 22201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22201 -388.83365 -388.83365 366.90038 202.248 63.245542 835.20762 -388.83365 0 22300 -388.8425 -388.8425 -1.1307724 1.2294447 -3.7286029 -0.89315906 -388.8425 0 22400 -388.8426 -388.8426 0.39954491 1.6690729 -0.2181072 -0.25233097 -388.8426 0 22500 -388.8426 -388.8426 0.48538159 -0.9143027 0.62337965 1.7470678 -388.8426 0 22600 -388.8426 -388.8426 0.15798688 0.18381409 0.16598681 0.12415973 -388.8426 0 22700 -388.8426 -388.8426 -0.070029699 0.0052805693 -0.069383277 -0.14598639 -388.8426 0 22800 -388.8426 -388.8426 -0.0011205526 0.00099307925 -0.0039723491 -0.00038238781 -388.8426 0 22900 -388.8426 -388.8426 -0.00013116441 -0.00014144782 -0.00010306042 -0.00014898498 -388.8426 0 23000 -388.8426 -388.8426 -4.2498748e-07 -3.3904985e-07 -7.9579706e-07 -1.4011554e-07 -388.8426 0 23100 -388.8426 -388.8426 -1.7774356e-08 -1.1021575e-08 -3.317612e-08 -9.1253738e-09 -388.8426 0 23200 -388.8426 -388.8426 8.9150013e-09 7.9747833e-09 1.6443743e-08 2.3264778e-09 -388.8426 0 23248 -388.8426 -388.8426 3.2070265e-09 8.4823363e-10 7.7124541e-09 1.0603918e-09 -388.8426 0 Loop time of 1.47945 on 1 procs for 1047 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833650317 -388.842601649 -388.842601649 Force two-norm initial, final = 1.0753 9.78985e-12 Force max component initial, final = 0.994201 9.18575e-12 Final line search alpha, max atom move = 1 9.18575e-12 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 81.47 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 3.78 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 1.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1922 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 82 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 : 23248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23248 -388.73193 -388.73193 430.52888 311.61545 98.592905 881.37829 -388.73193 0 23300 -388.74256 -388.74256 62.832235 90.052089 41.8545 56.590117 -388.74256 0 23400 -388.74292 -388.74292 -8.937472 17.391022 -17.701831 -26.501607 -388.74292 0 23500 -388.74294 -388.74294 0.55340143 0.18826815 0.78104647 0.69088968 -388.74294 0 23600 -388.74294 -388.74294 0.20403562 -0.60793632 -0.49842118 1.7184644 -388.74294 0 23700 -388.74294 -388.74294 0.071843894 -0.00032076256 0.29852877 -0.082676331 -388.74294 0 23800 -388.74294 -388.74294 -0.062079078 -0.048009845 -0.11688129 -0.021346099 -388.74294 0 23900 -388.74294 -388.74294 0.010182131 0.01407244 0.0008774498 0.015596504 -388.74294 0 24000 -388.74294 -388.74294 -1.1072055e-05 -2.8531585e-05 -3.1120139e-05 2.643556e-05 -388.74294 0 24100 -388.74294 -388.74294 2.7595438e-06 1.0417526e-05 7.8117215e-06 -9.9506163e-06 -388.74294 0 24200 -388.74294 -388.74294 5.1411745e-09 -7.9979939e-08 7.4369405e-08 2.1034057e-08 -388.74294 0 24269 -388.74294 -388.74294 6.539381e-10 6.5024137e-10 6.6727546e-10 6.4429748e-10 -388.74294 0 Loop time of 0.693301 on 1 procs for 1021 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 = -388.731926209 -388.742937514 -388.742937514 Force two-norm initial, final = 1.1668 2.83471e-12 Force max component initial, final = 1.04973 7.95386e-13 Final line search alpha, max atom move = 1 7.95386e-13 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56943 | 0.56943 | 0.56943 | 0.0 | 82.13 Neigh | 0.025209 | 0.025209 | 0.025209 | 0.0 | 3.64 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 3.51 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.14 Other | | 0.07315 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24269 -388.64876 -388.64876 495.93575 433.58733 172.40231 881.81761 -388.64876 0 24300 -388.66115 -388.66115 11.825358 24.243661 -4.3756094 15.608023 -388.66115 0 24400 -388.66346 -388.66346 -28.405106 -10.68038 -31.793612 -42.741327 -388.66346 0 24500 -388.66367 -388.66367 -1.6294031 -0.76821626 -0.47506925 -3.6449239 -388.66367 0 24600 -388.66367 -388.66367 0.015555451 0.13806477 -0.0042610933 -0.087137327 -388.66367 0 24700 -388.66367 -388.66367 -0.41206181 -0.49061604 -0.3546709 -0.39089848 -388.66367 0 24800 -388.66367 -388.66367 1.5235697e-05 -0.00011142035 4.9315191e-05 0.00010781224 -388.66367 0 24850 -388.66367 -388.66367 4.8206424e-05 0.00065412881 0.00022517755 -0.00073468709 -388.66367 0 Loop time of 0.798765 on 1 procs for 581 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.64876034 -388.663670131 -388.663670131 Force two-norm initial, final = 1.23216 1.23618e-06 Force max component initial, final = 1.05105 8.75573e-07 Final line search alpha, max atom move = 1 8.75573e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66059 | 0.66059 | 0.66059 | 0.0 | 82.70 Neigh | 0.051571 | 0.051571 | 0.051571 | 0.0 | 6.46 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 2.94 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.06 Other | | 0.06252 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 131 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24850 -388.59965 -388.59965 427.92233 426.69971 223.05236 634.0149 -388.59965 0 24900 -388.61299 -388.61299 -129.66765 -131.94956 -117.42845 -139.62493 -388.61299 0 25000 -388.62083 -388.62083 -55.939139 -100.35182 19.569266 -87.034861 -388.62083 0 25100 -388.62168 -388.62168 -34.199108 -64.39073 -18.587094 -19.6195 -388.62168 0 25200 -388.6217 -388.6217 4.6878013 2.2503317 6.6129822 5.2000901 -388.6217 0 25300 -388.62172 -388.62172 -1.7772165 -2.4258677 -1.3771408 -1.5286409 -388.62172 0 25400 -388.62172 -388.62172 -0.072989526 -0.08181907 -0.084398111 -0.052751396 -388.62172 0 25424 -388.62172 -388.62172 -0.028201315 -0.037987591 -0.026749479 -0.019866873 -388.62172 0 Loop time of 0.436437 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599645953 -388.621720263 -388.621720263 Force two-norm initial, final = 0.982672 0.000105868 Force max component initial, final = 0.756619 4.54603e-05 Final line search alpha, max atom move = 1 4.54603e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30635 | 0.30635 | 0.30635 | 0.0 | 70.19 Neigh | 0.071512 | 0.071512 | 0.071512 | 0.0 | 16.39 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 4.05 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.04025 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25424 -388.60213 -388.60213 503.7687 455.68636 255.44987 800.16987 -388.60213 0 25500 -388.61662 -388.61662 -15.711462 -24.384259 10.666738 -33.416864 -388.61662 0 25600 -388.61803 -388.61803 -44.423909 -43.498691 -78.144959 -11.628076 -388.61803 0 25700 -388.61831 -388.61831 -4.4249312 -5.089802 -2.6533765 -5.5316149 -388.61831 0 25800 -388.61831 -388.61831 -0.46065937 -0.24687327 -0.93348506 -0.20161979 -388.61831 0 25900 -388.61831 -388.61831 0.41898376 0.31687692 0.31049829 0.62957607 -388.61831 0 26000 -388.61831 -388.61831 0.10683635 -0.073705664 0.2793016 0.11491311 -388.61831 0 26100 -388.61831 -388.61831 0.042057996 0.11915089 0.069587551 -0.062564452 -388.61831 0 26200 -388.61831 -388.61831 -0.012610111 -0.037562805 0.018429535 -0.018697063 -388.61831 0 26300 -388.61831 -388.61831 -0.0017685543 -0.0023503094 -0.0044973451 0.0015419915 -388.61831 0 26400 -388.61831 -388.61831 -0.0026377467 -0.0035911575 7.3109499e-05 -0.004395192 -388.61831 0 26500 -388.61831 -388.61831 -2.386039e-07 -2.9404259e-05 2.9967631e-05 -1.2791844e-06 -388.61831 0 26600 -388.61831 -388.61831 8.0292253e-06 7.4825813e-06 1.5051574e-05 1.5535204e-06 -388.61831 0 26700 -388.61831 -388.61831 4.6696541e-09 5.818697e-09 4.9315068e-09 3.2587586e-09 -388.61831 0 26800 -388.61831 -388.61831 -1.1479338e-09 -1.1058336e-09 -1.4418139e-09 -8.9615398e-10 -388.61831 0 26834 -388.61831 -388.61831 2.226124e-09 3.0011485e-09 2.1631203e-10 3.4609115e-09 -388.61831 0 Loop time of 1.03272 on 1 procs for 1410 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 = -388.60213093 -388.618313653 -388.618313653 Force two-norm initial, final = 1.1649 5.88459e-12 Force max component initial, final = 0.957248 4.14023e-12 Final line search alpha, max atom move = 1 4.14023e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82769 | 0.82769 | 0.82769 | 0.0 | 80.15 Neigh | 0.065362 | 0.065362 | 0.065362 | 0.0 | 6.33 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 3.37 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.12 Other | | 0.1034 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26834 -388.63258 -388.63258 467.88743 573.64067 79.3908 750.63082 -388.63258 0 26900 -388.64217 -388.64217 0.29926445 -9.628359 -7.5015947 18.027747 -388.64217 0 27000 -388.643 -388.643 -2.3663175 -12.402711 8.2687389 -2.9649802 -388.643 0 27100 -388.64301 -388.64301 1.7799043 0.27565181 2.6282755 2.4357857 -388.64301 0 27200 -388.64301 -388.64301 3.8850594 5.4558831 1.8856068 4.3136884 -388.64301 0 27300 -388.64301 -388.64301 -0.046323806 0.016029665 -0.090170729 -0.064830355 -388.64301 0 27400 -388.64301 -388.64301 -0.0036784695 -0.05977266 0.055779076 -0.0070418243 -388.64301 0 27500 -388.64301 -388.64301 0.010039383 -0.02727695 0.011713063 0.045682036 -388.64301 0 27600 -388.64301 -388.64301 2.1298982e-05 -1.822668e-05 2.2302122e-05 5.9821503e-05 -388.64301 0 27700 -388.64301 -388.64301 3.6508322e-05 8.3239472e-05 -1.485812e-05 4.1143615e-05 -388.64301 0 27800 -388.64301 -388.64301 -5.7712471e-08 -6.0127319e-08 -5.0987917e-08 -6.2022178e-08 -388.64301 0 27900 -388.64301 -388.64301 2.8606674e-09 2.5549009e-09 2.6184142e-09 3.4086871e-09 -388.64301 0 27926 -388.64301 -388.64301 4.3870327e-10 -1.0448405e-09 8.5519532e-10 1.505755e-09 -388.64301 0 Loop time of 1.07652 on 1 procs for 1092 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 = -388.63257903 -388.643012033 -388.643012033 Force two-norm initial, final = 1.14899 4.22774e-12 Force max component initial, final = 0.899779 1.80532e-12 Final line search alpha, max atom move = 1 1.80532e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84409 | 0.84409 | 0.84409 | 0.0 | 78.41 Neigh | 0.085772 | 0.085772 | 0.085772 | 0.0 | 7.97 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.45 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.119 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27926 -388.66526 -388.66526 204.52163 236.99433 71.952801 304.61776 -388.66526 0 28000 -388.66681 -388.66681 37.146016 11.295302 54.949772 45.192974 -388.66681 0 28100 -388.6669 -388.6669 2.0573328 0.47560286 2.8475521 2.8488435 -388.6669 0 28200 -388.6669 -388.6669 0.045298223 -0.17827694 0.31935471 -0.0051830924 -388.6669 0 28300 -388.6669 -388.6669 -0.0040766407 -0.045925231 0.0086197185 0.02507559 -388.6669 0 28400 -388.6669 -388.6669 -0.060035479 -0.1235559 -0.012594265 -0.043956271 -388.6669 0 28500 -388.6669 -388.6669 -0.055934218 0.062774029 -0.19043632 -0.040140368 -388.6669 0 28600 -388.6669 -388.6669 -0.019866281 -0.073786962 0.025819087 -0.011630969 -388.6669 0 28666 -388.6669 -388.6669 -0.015884917 -0.015974881 -0.01764137 -0.014038501 -388.6669 0 Loop time of 0.598945 on 1 procs for 740 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 = -388.665264978 -388.66690169 -388.66690169 Force two-norm initial, final = 0.478398 3.73415e-05 Force max component initial, final = 0.36562 2.11856e-05 Final line search alpha, max atom move = 1 2.11856e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4782 | 0.4782 | 0.4782 | 0.0 | 79.84 Neigh | 0.04894 | 0.04894 | 0.04894 | 0.0 | 8.17 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.08 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.05252 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 28666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28666 -388.68052 -388.68052 127.27483 149.32205 45.041519 187.4609 -388.68052 0 28700 -388.681 -388.681 -7.946327 -8.0464864 -8.0321355 -7.7603592 -388.681 0 28800 -388.6811 -388.6811 -0.97551163 -1.3315096 -0.52751 -1.0675153 -388.6811 0 28900 -388.6811 -388.6811 -0.085281239 -0.05920876 -0.051009842 -0.14562512 -388.6811 0 29000 -388.6811 -388.6811 -0.47029022 -0.44043803 -0.087984641 -0.88244798 -388.6811 0 29100 -388.6811 -388.6811 -0.023680233 -0.02402237 -0.023788131 -0.023230197 -388.6811 0 29200 -388.6811 -388.6811 -0.00036466972 0.0062206595 -0.0025418248 -0.0047728438 -388.6811 0 29300 -388.6811 -388.6811 -2.0166171e-05 4.4446208e-05 -0.00026616144 0.00016121672 -388.6811 0 29400 -388.6811 -388.6811 1.4924441e-05 1.3058708e-05 1.7274103e-05 1.4440513e-05 -388.6811 0 29500 -388.6811 -388.6811 -2.6310233e-08 -9.2731501e-08 3.6305e-09 1.0170303e-08 -388.6811 0 29579 -388.6811 -388.6811 5.5771371e-09 -1.059325e-08 1.1266575e-09 2.6198004e-08 -388.6811 0 Loop time of 0.732858 on 1 procs for 913 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 = -388.680520638 -388.681096655 -388.681096655 Force two-norm initial, final = 0.297085 3.40845e-11 Force max component initial, final = 0.225109 3.14618e-11 Final line search alpha, max atom move = 1 3.14618e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57182 | 0.57182 | 0.57182 | 0.0 | 78.03 Neigh | 0.02453 | 0.02453 | 0.02453 | 0.0 | 3.35 Comm | 0.063107 | 0.063107 | 0.063107 | 0.0 | 8.61 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.12 Other | | 0.07239 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 29579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29579 -388.68265 -388.68265 13.947367 16.458569 4.9560713 20.427461 -388.68265 0 29600 -388.68266 -388.68266 -1.0804013 -1.0670525 -2.0005793 -0.17357207 -388.68266 0 29700 -388.68266 -388.68266 -0.79268088 -0.63307101 -0.95936759 -0.78560403 -388.68266 0 29800 -388.68266 -388.68266 -0.093048477 -0.23163027 0.027172659 -0.074687822 -388.68266 0 29900 -388.68266 -388.68266 -0.23249198 -0.022014021 -0.40325407 -0.27220787 -388.68266 0 30000 -388.68266 -388.68266 0.010456091 0.0062083427 0.020058646 0.0051012827 -388.68266 0 30100 -388.68266 -388.68266 0.00021339534 0.0016883289 -0.00031614458 -0.00073199826 -388.68266 0 30200 -388.68266 -388.68266 -7.7349561e-06 -1.059423e-05 -2.3071059e-06 -1.0303533e-05 -388.68266 0 30300 -388.68266 -388.68266 -3.000414e-08 -3.1307417e-07 5.2063927e-08 1.7099782e-07 -388.68266 0 30400 -388.68266 -388.68266 1.3036732e-09 5.8434859e-09 -2.7267904e-09 7.9432413e-10 -388.68266 0 30500 -388.68266 -388.68266 4.8964605e-10 4.0389904e-10 7.3124934e-10 3.3378978e-10 -388.68266 0 30518 -388.68266 -388.68266 1.3622273e-09 1.3776894e-09 1.277705e-09 1.4312877e-09 -388.68266 0 Loop time of 0.71809 on 1 procs for 939 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 = -388.682650681 -388.682657316 -388.682657316 Force two-norm initial, final = 0.0325218 3.27199e-12 Force max component initial, final = 0.0245368 1.71923e-12 Final line search alpha, max atom move = 1 1.71923e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61253 | 0.61253 | 0.61253 | 0.0 | 85.30 Neigh | 0.0023038 | 0.0023038 | 0.0023038 | 0.0 | 0.32 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 4.91 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.06695 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 30518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30518 -388.67097 -388.67097 -101.23811 -120.01325 -35.965305 -147.73577 -388.67097 0 30600 -388.67131 -388.67131 -3.2980701 -3.7515272 -8.795071 2.6523881 -388.67131 0 30700 -388.67132 -388.67132 1.7363542 1.2651447 1.8000862 2.1438315 -388.67132 0 30800 -388.67133 -388.67133 0.18603844 0.17415777 0.194179 0.18977854 -388.67133 0 30900 -388.67133 -388.67133 -0.018028682 -0.030184217 -0.016567665 -0.0073341648 -388.67133 0 31000 -388.67133 -388.67133 -0.0079572395 0.0034659309 -0.021447429 -0.0058902206 -388.67133 0 31100 -388.67133 -388.67133 -0.00097662328 -0.0012230529 -0.00086626465 -0.00084055233 -388.67133 0 31200 -388.67133 -388.67133 -8.1904212e-06 -1.8552026e-05 1.676427e-06 -7.6956649e-06 -388.67133 0 31300 -388.67133 -388.67133 8.1742333e-08 -3.0540448e-06 2.1320515e-06 1.1672203e-06 -388.67133 0 31400 -388.67133 -388.67133 9.6958414e-09 1.0691866e-08 1.0371856e-08 8.0238025e-09 -388.67133 0 31464 -388.67133 -388.67133 1.5592711e-09 2.3818769e-09 1.7236293e-09 5.7230705e-10 -388.67133 0 Loop time of 0.681915 on 1 procs for 946 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 = -388.670966956 -388.671325107 -388.671325107 Force two-norm initial, final = 0.235953 4.55038e-12 Force max component initial, final = 0.177461 2.86075e-12 Final line search alpha, max atom move = 1 2.86075e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57359 | 0.57359 | 0.57359 | 0.0 | 84.11 Neigh | 0.019883 | 0.019883 | 0.019883 | 0.0 | 2.92 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 3.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.13 Other | | 0.06603 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 31464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31464 -388.64813 -388.64813 -171.4576 -204.09077 -61.827553 -248.45448 -388.64813 0 31500 -388.6491 -388.6491 18.971426 -20.558397 61.053431 16.419246 -388.6491 0 31600 -388.6493 -388.6493 -1.6479333 -15.257104 0.63658549 9.6767189 -388.6493 0 31700 -388.64931 -388.64931 -0.60441572 -0.25160581 -1.0330899 -0.52855144 -388.64931 0 31800 -388.64931 -388.64931 -0.40733893 -0.68852903 -0.12879441 -0.40469333 -388.64931 0 31900 -388.64931 -388.64931 -0.035173011 -0.070187119 -0.016745366 -0.018586546 -388.64931 0 32000 -388.64931 -388.64931 0.01252727 0.029717603 -0.0054202096 0.013284417 -388.64931 0 32100 -388.64931 -388.64931 9.2443542e-06 -2.1435853e-05 3.2004726e-05 1.716419e-05 -388.64931 0 32200 -388.64931 -388.64931 3.6017493e-06 4.1485942e-06 3.2252934e-06 3.4313602e-06 -388.64931 0 32300 -388.64931 -388.64931 8.5985814e-09 1.1190149e-08 8.3873907e-09 6.2182043e-09 -388.64931 0 32400 -388.64931 -388.64931 7.2627692e-09 8.2314674e-09 7.2852887e-09 6.2715515e-09 -388.64931 0 32500 -388.64931 -388.64931 2.6520172e-10 4.3175808e-10 2.9375977e-10 7.0087313e-11 -388.64931 0 32514 -388.64931 -388.64931 2.3646641e-12 4.8995945e-10 3.0223384e-10 -7.850993e-10 -388.64931 0 Loop time of 1.12147 on 1 procs for 1050 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 = -388.648133317 -388.649313547 -388.649313547 Force two-norm initial, final = 0.398708 1.68716e-12 Force max component initial, final = 0.298378 9.42748e-13 Final line search alpha, max atom move = 1 9.42748e-13 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90656 | 0.90656 | 0.90656 | 0.0 | 80.84 Neigh | 0.029493 | 0.029493 | 0.029493 | 0.0 | 2.63 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 6.58 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.016665 | 0.016665 | 0.016665 | 0.0 | 1.49 Other | | 0.09478 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 32514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32514 -388.61962 -388.61962 -264.19849 -350.21042 -77.934343 -364.45071 -388.61962 0 32600 -388.62294 -388.62294 38.154882 10.482937 35.598172 68.383538 -388.62294 0 32700 -388.62299 -388.62299 1.7413189 1.094372 2.8880688 1.2415159 -388.62299 0 32800 -388.62299 -388.62299 -0.18536095 -1.5420294 -0.2199468 1.2058933 -388.62299 0 32900 -388.623 -388.623 -0.28335755 -0.066130755 0.095789297 -0.8797312 -388.623 0 33000 -388.623 -388.623 -0.0043602854 -0.012104418 -0.006607499 0.0056310608 -388.623 0 33058 -388.623 -388.623 -0.00072925451 0.0013289755 -0.00023543532 -0.0032813037 -388.623 0 Loop time of 0.390272 on 1 procs for 544 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 = -388.619623624 -388.622995106 -388.622995106 Force two-norm initial, final = 0.621768 4.33215e-06 Force max component initial, final = 0.437493 3.93795e-06 Final line search alpha, max atom move = 1 3.93795e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3023 | 0.3023 | 0.3023 | 0.0 | 77.46 Neigh | 0.026612 | 0.026612 | 0.026612 | 0.0 | 6.82 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.0479 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 33058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33058 -388.60046 -388.60046 -346.39761 -481.41805 -80.957248 -476.81753 -388.60046 0 33100 -388.60609 -388.60609 17.656235 43.642028 -8.8037685 18.130446 -388.60609 0 33200 -388.60984 -388.60984 22.08409 71.133664 -66.763781 61.882387 -388.60984 0 33300 -388.61266 -388.61266 -23.336421 -31.413186 -15.848707 -22.747371 -388.61266 0 33400 -388.61274 -388.61274 4.3645777 0.51410606 5.7997057 6.7799212 -388.61274 0 33500 -388.61277 -388.61277 5.2622013 2.980686 4.4170318 8.3888861 -388.61277 0 33600 -388.61277 -388.61277 -0.025660623 -0.034291993 -0.034644985 -0.0080448922 -388.61277 0 33700 -388.61277 -388.61277 0.042737073 0.027710796 0.046884643 0.05361578 -388.61277 0 33800 -388.61277 -388.61277 -0.0046005805 -0.0010836761 -0.0055650565 -0.0071530089 -388.61277 0 33900 -388.61277 -388.61277 -3.2318201e-06 4.7992849e-06 -3.7306494e-06 -1.0764096e-05 -388.61277 0 34000 -388.61277 -388.61277 1.0833975e-07 7.8474011e-07 -3.3293828e-07 -1.2678257e-07 -388.61277 0 34100 -388.61277 -388.61277 -6.8450165e-08 1.3302088e-08 6.6124053e-09 -2.2526499e-07 -388.61277 0 34200 -388.61277 -388.61277 1.5290806e-08 2.4422617e-08 -3.8785786e-08 6.0235586e-08 -388.61277 0 34300 -388.61277 -388.61277 -3.1982026e-10 2.966756e-10 -5.632705e-10 -6.9286589e-10 -388.61277 0 34358 -388.61277 -388.61277 -6.5668422e-10 -1.3295437e-09 -9.9920863e-12 -6.3051689e-10 -388.61277 0 Loop time of 1.37543 on 1 procs for 1300 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 = -388.600455113 -388.612771545 -388.612771545 Force two-norm initial, final = 0.829445 2.1625e-12 Force max component initial, final = 0.577428 1.5899e-12 Final line search alpha, max atom move = 1 1.5899e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 78.94 Neigh | 0.083895 | 0.083895 | 0.083895 | 0.0 | 6.10 Comm | 0.050975 | 0.050975 | 0.050975 | 0.0 | 3.71 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.09 Other | | 0.1533 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 244 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34358 -388.63586 -388.63586 -490.13918 -406.07206 -282.14735 -782.19813 -388.63586 0 34400 -388.65176 -388.65176 -11.100067 13.809918 27.252893 -74.363012 -388.65176 0 34500 -388.65447 -388.65447 -1.3686248 14.952944 -19.592956 0.53413769 -388.65447 0 34600 -388.65458 -388.65458 -12.259665 -16.738327 -5.761348 -14.279322 -388.65458 0 34700 -388.65461 -388.65461 -0.049061821 0.096574723 -0.19866847 -0.045091715 -388.65461 0 34800 -388.65461 -388.65461 -0.11553606 0.34022454 -0.46872623 -0.21810647 -388.65461 0 34900 -388.65461 -388.65461 -0.014110842 0.034118753 -0.062507008 -0.013944272 -388.65461 0 35000 -388.65461 -388.65461 -1.2891064e-05 -1.7236937e-05 -7.5403059e-06 -1.3895951e-05 -388.65461 0 35100 -388.65461 -388.65461 1.1986047e-06 -4.4140952e-05 6.2617727e-05 -1.4880961e-05 -388.65461 0 35200 -388.65461 -388.65461 2.0100076e-08 1.4277451e-08 4.2837822e-08 3.1849559e-09 -388.65461 0 35300 -388.65461 -388.65461 -3.8209986e-08 -4.5177488e-08 -3.4673367e-08 -3.4779102e-08 -388.65461 0 35390 -388.65461 -388.65461 1.2398682e-09 6.4595757e-10 7.9584815e-10 2.2777988e-09 -388.65461 0 Loop time of 1.07216 on 1 procs for 1032 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 = -388.635856446 -388.654609152 -388.654609152 Force two-norm initial, final = 1.12997 5.17122e-12 Force max component initial, final = 0.935371 2.72378e-12 Final line search alpha, max atom move = 1 2.72378e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82846 | 0.82846 | 0.82846 | 0.0 | 77.27 Neigh | 0.1168 | 0.1168 | 0.1168 | 0.0 | 10.89 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 2.61 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.09 Other | | 0.09773 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 183 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35390 -388.71054 -388.71054 -485.06894 -408.84822 -218.77871 -827.5799 -388.71054 0 35400 -388.7189 -388.7189 86.048087 29.020496 -316.48018 545.60395 -388.7189 0 35500 -388.72528 -388.72528 18.561509 17.785883 21.474806 16.423837 -388.72528 0 35600 -388.72559 -388.72559 -0.031662325 -0.29764022 -0.21896166 0.42161491 -388.72559 0 35700 -388.72559 -388.72559 -0.16346315 -0.12630737 -0.21384161 -0.15024047 -388.72559 0 35800 -388.72559 -388.72559 0.098656232 0.1477151 0.0084287583 0.13982484 -388.72559 0 35900 -388.72559 -388.72559 -0.0016564788 -0.0031108747 -0.011202709 0.009344147 -388.72559 0 36000 -388.72559 -388.72559 9.1935623e-06 1.6438781e-05 -8.2583463e-07 1.196774e-05 -388.72559 0 36100 -388.72559 -388.72559 -5.9745055e-06 6.8824647e-06 -9.792474e-06 -1.5013507e-05 -388.72559 0 36200 -388.72559 -388.72559 9.1118462e-09 1.7011804e-09 -6.9785125e-09 3.2612871e-08 -388.72559 0 36211 -388.72559 -388.72559 -3.3479652e-08 -1.7914743e-08 -5.0526002e-08 -3.1998211e-08 -388.72559 0 Loop time of 1.00137 on 1 procs for 821 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.710538003 -388.725593654 -388.725593654 Force two-norm initial, final = 1.16164 7.62924e-11 Force max component initial, final = 0.988113 6.02485e-11 Final line search alpha, max atom move = 1 6.02485e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82945 | 0.82945 | 0.82945 | 0.0 | 82.83 Neigh | 0.080713 | 0.080713 | 0.080713 | 0.0 | 8.06 Comm | 0.032979 | 0.032979 | 0.032979 | 0.0 | 3.29 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.08 Other | | 0.05727 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 Neighbor list builds = 142 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 : 36211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36211 -388.80951 -388.80951 -350.95227 -298.6465 -151.9502 -602.26012 -388.80951 0 36300 -388.81981 -388.81981 -50.244298 -40.512907 -42.636226 -67.583761 -388.81981 0 36400 -388.82008 -388.82008 -5.1532842 -5.3443758 -8.3196802 -1.7957966 -388.82008 0 36500 -388.82008 -388.82008 -3.5483333 -3.4549969 -5.1506882 -2.0393147 -388.82008 0 36600 -388.82008 -388.82008 -0.40322251 -0.23878217 -0.66411123 -0.30677413 -388.82008 0 36700 -388.82008 -388.82008 0.00014801186 0.0027486302 0.0056806483 -0.0079852429 -388.82008 0 36800 -388.82008 -388.82008 -1.4892078e-05 0.0001723101 -4.9711005e-05 -0.00016727533 -388.82008 0 36882 -388.82008 -388.82008 2.7213161e-06 -2.0806495e-06 1.4596675e-06 8.7849305e-06 -388.82008 0 Loop time of 0.527468 on 1 procs for 671 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 = -388.809506361 -388.820077768 -388.820077768 Force two-norm initial, final = 0.861615 1.11269e-08 Force max component initial, final = 0.71819 1.04766e-08 Final line search alpha, max atom move = 1 1.04766e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 75.55 Neigh | 0.060514 | 0.060514 | 0.060514 | 0.0 | 11.47 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 3.63 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.04851 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36882 -388.91763 -388.91763 -330.15841 -195.98973 -88.152388 -706.33311 -388.91763 0 36900 -388.92676 -388.92676 -34.570379 -17.260132 -24.323566 -62.12744 -388.92676 0 37000 -388.92993 -388.92993 -35.070102 -21.848167 -25.680495 -57.681645 -388.92993 0 37100 -388.93027 -388.93027 -2.996201 -13.69998 1.0482566 3.6631205 -388.93027 0 37200 -388.93039 -388.93039 0.19140943 0.28360547 0.038070038 0.25255279 -388.93039 0 37300 -388.93039 -388.93039 0.32711078 0.12681548 0.65070277 0.20381409 -388.93039 0 37400 -388.93039 -388.93039 -0.002912258 0.0039412199 -0.0072524608 -0.0054255332 -388.93039 0 37500 -388.93039 -388.93039 -0.0016243733 -0.0072413519 0.00091830563 0.0014499263 -388.93039 0 37600 -388.93039 -388.93039 1.0233612e-05 -3.2699226e-05 1.4901393e-05 4.8498668e-05 -388.93039 0 37700 -388.93039 -388.93039 -3.1794729e-05 -3.0627487e-05 -3.5420667e-05 -2.9336034e-05 -388.93039 0 37800 -388.93039 -388.93039 1.2688136e-06 1.3580965e-06 1.3771068e-06 1.0712376e-06 -388.93039 0 37900 -388.93039 -388.93039 2.3546241e-07 -7.3479714e-07 2.8846714e-07 1.1527172e-06 -388.93039 0 38000 -388.93039 -388.93039 2.5164369e-08 3.1571147e-08 1.317725e-07 -8.7850537e-08 -388.93039 0 38014 -388.93039 -388.93039 1.1006993e-08 9.9604927e-09 1.0870601e-08 1.2189886e-08 -388.93039 0 Loop time of 1.07294 on 1 procs for 1132 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 = -388.917633785 -388.930386248 -388.930386248 Force two-norm initial, final = 0.919412 3.89407e-11 Force max component initial, final = 0.841581 1.45297e-11 Final line search alpha, max atom move = 1 1.45297e-11 Iterations, force evaluations = 1132 2263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81376 | 0.81376 | 0.81376 | 0.0 | 75.84 Neigh | 0.091431 | 0.091431 | 0.091431 | 0.0 | 8.52 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 4.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.1176 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14359 ave 14359 max 14359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14359 Ave neighs/atom = 123.784 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38014 -389.04425 -389.04425 -410.71789 -257.28531 -128.36348 -846.5049 -389.04425 0 38100 -389.05683 -389.05683 -0.45574561 -14.035283 15.285 -2.6169536 -389.05683 0 38200 -389.05725 -389.05725 0.36859889 2.9863084 -5.4360025 3.5554908 -389.05725 0 38300 -389.05726 -389.05726 -2.3550242 -2.492801 -2.1641109 -2.4081606 -389.05726 0 38400 -389.05726 -389.05726 0.03502154 0.53081091 -0.46014663 0.034400339 -389.05726 0 38500 -389.05726 -389.05726 0.01677119 0.020658634 0.014603358 0.015051577 -389.05726 0 38600 -389.05726 -389.05726 0.00022987346 0.00044233072 9.5472435e-05 0.00015181722 -389.05726 0 38700 -389.05726 -389.05726 4.3434695e-07 3.7272997e-06 -2.9823947e-06 5.5813585e-07 -389.05726 0 38800 -389.05726 -389.05726 2.812811e-09 -1.4862901e-09 1.4684584e-08 -4.7598605e-09 -389.05726 0 38900 -389.05726 -389.05726 2.0443323e-08 1.5355673e-08 4.0716452e-08 5.2578449e-09 -389.05726 0 38927 -389.05726 -389.05726 2.098814e-09 -1.5552245e-09 5.3503136e-10 7.316635e-09 -389.05726 0 Loop time of 0.701125 on 1 procs for 913 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 = -389.0442516 -389.057264941 -389.057264941 Force two-norm initial, final = 1.10748 1.30982e-11 Force max component initial, final = 1.00759 8.71045e-12 Final line search alpha, max atom move = 1 8.71045e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 79.95 Neigh | 0.037381 | 0.037381 | 0.037381 | 0.0 | 5.33 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 3.23 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.07952 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38927 -389.18616 -389.18616 -370.23057 -217.40466 -126.69834 -766.58869 -389.18616 0 39000 -389.19592 -389.19592 -7.1135882 -6.2737533 -5.9721136 -9.0948978 -389.19592 0 39100 -389.19608 -389.19608 -1.6927537 -0.027405636 -8.4931427 3.4422872 -389.19608 0 39200 -389.19608 -389.19608 -0.29534946 -0.27680719 -0.27088956 -0.33835163 -389.19608 0 39300 -389.19609 -389.19609 0.10325092 0.15749887 0.079722701 0.072531196 -389.19609 0 39400 -389.19609 -389.19609 0.01032128 0.0048361673 0.01093077 0.015196903 -389.19609 0 39500 -389.19609 -389.19609 0.0065849717 0.013916827 0.0077172766 -0.0018791884 -389.19609 0 39600 -389.19609 -389.19609 0.004164471 0.0011059667 0.00076118568 0.010626261 -389.19609 0 39700 -389.19609 -389.19609 3.7758555e-06 6.687784e-05 -6.5400934e-05 9.8506606e-06 -389.19609 0 39800 -389.19609 -389.19609 -1.199319e-08 -6.6580186e-09 -1.8424168e-08 -1.0897384e-08 -389.19609 0 39900 -389.19609 -389.19609 -5.8050129e-11 -1.4967246e-09 2.9417009e-10 1.0284042e-09 -389.19609 0 39929 -389.19609 -389.19609 -5.5504771e-09 -4.3853503e-09 -1.1203875e-08 -1.0622063e-09 -389.19609 0 Loop time of 1.04129 on 1 procs for 1002 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 = -389.186157952 -389.196085282 -389.196085282 Force two-norm initial, final = 1.00889 1.50387e-11 Force max component initial, final = 0.911601 1.33147e-11 Final line search alpha, max atom move = 1 1.33147e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84746 | 0.84746 | 0.84746 | 0.0 | 81.39 Neigh | 0.053037 | 0.053037 | 0.053037 | 0.0 | 5.09 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 4.05 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.09 Other | | 0.09741 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 105 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 : 39929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39929 -389.32481 -389.32481 -238.8595 -42.219605 -47.709334 -626.64955 -389.32481 0 40000 -389.33165 -389.33165 -6.7604487 1.6865308 6.3287248 -28.296602 -389.33165 0 40100 -389.33182 -389.33182 -0.39817623 2.5992967 0.43699464 -4.23082 -389.33182 0 40200 -389.33183 -389.33183 -0.12568566 -0.14954401 -1.5351973 1.3076843 -389.33183 0 40300 -389.33183 -389.33183 -0.066077681 0.050255777 -0.29617506 0.047686235 -389.33183 0 40400 -389.33183 -389.33183 -0.18147328 -0.1803133 -0.13619842 -0.22790811 -389.33183 0 40500 -389.33183 -389.33183 0.0033744243 -0.038235912 0.10575109 -0.057391904 -389.33183 0 40600 -389.33183 -389.33183 -0.07859585 -0.13842799 -0.080675327 -0.016684231 -389.33183 0 40700 -389.33183 -389.33183 -0.0085240732 -0.015407616 -0.0059226537 -0.0042419498 -389.33183 0 40735 -389.33183 -389.33183 0.00075631784 -0.001077056 0.00023762712 0.0031083824 -389.33183 0 Loop time of 1.13303 on 1 procs for 806 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324809871 -389.331829641 -389.331829641 Force two-norm initial, final = 0.797949 3.96323e-06 Force max component initial, final = 0.744688 3.6948e-06 Final line search alpha, max atom move = 1 3.6948e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86631 | 0.86631 | 0.86631 | 0.0 | 76.46 Neigh | 0.10685 | 0.10685 | 0.10685 | 0.0 | 9.43 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 1.70 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.1397 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 40735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40735 -389.44778 -389.44778 -131.83138 85.023807 -3.6950437 -476.82289 -389.44778 0 40800 -389.45238 -389.45238 -21.807239 3.2941395 -10.152357 -58.563499 -389.45238 0 40900 -389.45246 -389.45246 1.2607657 2.1930441 -1.2346841 2.8239371 -389.45246 0 41000 -389.45247 -389.45247 0.4100385 0.71131728 0.3437159 0.17508233 -389.45247 0 41100 -389.45247 -389.45247 -0.1126179 -0.11721081 -0.11751159 -0.10313129 -389.45247 0 41200 -389.45247 -389.45247 0.31353168 0.14375204 0.45597662 0.34086639 -389.45247 0 41300 -389.45247 -389.45247 0.027676832 0.038446498 0.01425568 0.030328319 -389.45247 0 41400 -389.45247 -389.45247 0.0055950063 -0.00020825969 0.011636444 0.0053568347 -389.45247 0 41500 -389.45247 -389.45247 0.00043694271 -0.0096727524 0.0082748203 0.0027087602 -389.45247 0 41600 -389.45247 -389.45247 3.9534851e-06 -9.9348385e-07 -4.0345032e-05 5.3198971e-05 -389.45247 0 41700 -389.45247 -389.45247 -2.2603535e-06 -1.8442741e-06 -3.2140012e-06 -1.7227851e-06 -389.45247 0 41791 -389.45247 -389.45247 -4.5165548e-08 1.0183691e-08 -5.9365651e-08 -8.6314683e-08 -389.45247 0 Loop time of 1.4132 on 1 procs for 1056 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447781269 -389.452466837 -389.452466837 Force two-norm initial, final = 0.619041 1.25842e-10 Force max component initial, final = 0.566394 1.02562e-10 Final line search alpha, max atom move = 1 1.02562e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 83.34 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 1.49 Comm | 0.051464 | 0.051464 | 0.051464 | 0.0 | 3.64 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.07 Other | | 0.1618 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 41791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41791 -389.54593 -389.54593 -104.72057 94.893081 16.11501 -425.16982 -389.54593 0 41800 -389.54806 -389.54806 90.031814 145.68381 161.60237 -37.190732 -389.54806 0 41900 -389.54869 -389.54869 -1.6905446 0.67926464 -1.2804443 -4.4704541 -389.54869 0 42000 -389.5487 -389.5487 0.55813046 0.74074887 0.86851753 0.065124972 -389.5487 0 42100 -389.5487 -389.5487 0.48961776 0.59544762 0.78915778 0.084247863 -389.5487 0 42200 -389.5487 -389.5487 0.11340705 0.1187046 0.17448741 0.047029157 -389.5487 0 42300 -389.5487 -389.5487 0.06529853 0.046708968 0.051203838 0.097982784 -389.5487 0 42400 -389.5487 -389.5487 0.091294623 0.040283172 0.1066826 0.12691809 -389.5487 0 42500 -389.5487 -389.5487 0.0020770962 0.070565441 0.0091166275 -0.073450779 -389.5487 0 42600 -389.5487 -389.5487 -0.00028425907 -0.0047367212 0.016579185 -0.012695241 -389.5487 0 42700 -389.5487 -389.5487 0.001136211 0.0012838601 0.00041976484 0.001705008 -389.5487 0 42723 -389.5487 -389.5487 -0.00016235123 0.0022433439 -0.00088837146 -0.0018420262 -389.5487 0 Loop time of 1.3261 on 1 procs for 932 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 = -389.545926774 -389.548702351 -389.548702351 Force two-norm initial, final = 0.546942 3.6794e-06 Force max component initial, final = 0.5049 2.6628e-06 Final line search alpha, max atom move = 1 2.6628e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 79.78 Neigh | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.47 Comm | 0.063366 | 0.063366 | 0.063366 | 0.0 | 4.78 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.07 Other | | 0.1577 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 42723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42723 -389.61192 -389.61192 -117.15068 6.2957553 32.566194 -390.314 -389.61192 0 42800 -389.61354 -389.61354 23.585606 17.86872 8.4566039 44.431493 -389.61354 0 42900 -389.61355 -389.61355 -1.0767874 -1.3102922 -1.6187419 -0.30132808 -389.61355 0 43000 -389.61355 -389.61355 -0.31024684 -0.14972334 -0.36200964 -0.41900755 -389.61355 0 43100 -389.61355 -389.61355 0.15182982 0.1682561 0.15708541 0.13014794 -389.61355 0 43200 -389.61355 -389.61355 -0.014613871 -0.012721033 -0.016216239 -0.014904342 -389.61355 0 43300 -389.61355 -389.61355 -6.8000206e-05 -2.6887825e-06 -0.00013781268 -6.3499154e-05 -389.61355 0 43400 -389.61355 -389.61355 -3.5906386e-08 -4.8116211e-08 2.2719447e-07 -2.8679742e-07 -389.61355 0 43500 -389.61355 -389.61355 -1.2205461e-09 -4.9686471e-10 -1.6041445e-09 -1.5606292e-09 -389.61355 0 43546 -389.61355 -389.61355 7.7956635e-09 -6.4964864e-09 7.9824616e-09 2.1901015e-08 -389.61355 0 Loop time of 0.852876 on 1 procs for 823 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 = -389.611918185 -389.613552538 -389.613552538 Force two-norm initial, final = 0.47935 3.00959e-11 Force max component initial, final = 0.463444 2.60115e-11 Final line search alpha, max atom move = 1 2.60115e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66661 | 0.66661 | 0.66661 | 0.0 | 78.16 Neigh | 0.062679 | 0.062679 | 0.062679 | 0.0 | 7.35 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 3.49 Output | 0.011271 | 0.011271 | 0.011271 | 0.0 | 1.32 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.08177 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 43546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43546 -389.64802 -389.64802 -57.617622 -46.418013 42.386938 -168.82179 -389.64802 0 43600 -389.64829 -389.64829 1.8008479 2.2164791 1.4160733 1.7699914 -389.64829 0 43700 -389.6483 -389.6483 0.25722042 0.28085487 0.095587326 0.39521907 -389.6483 0 43800 -389.6483 -389.6483 -0.0052797104 -0.0058013104 -0.0062471746 -0.0037906462 -389.6483 0 43900 -389.6483 -389.6483 -7.50192e-07 -0.0002482778 0.000303518 -5.749078e-05 -389.6483 0 44000 -389.6483 -389.6483 2.4169212e-06 -1.3580187e-05 1.2203744e-05 8.6272062e-06 -389.6483 0 44100 -389.6483 -389.6483 -1.7083591e-08 -1.2978934e-08 -1.9414181e-08 -1.8857657e-08 -389.6483 0 44200 -389.6483 -389.6483 -3.7097783e-09 -2.8039337e-09 -5.6652221e-09 -2.660179e-09 -389.6483 0 44247 -389.6483 -389.6483 -3.2244377e-10 -3.1712352e-10 -2.6556605e-10 -3.8464173e-10 -389.6483 0 Loop time of 0.935876 on 1 procs for 701 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648015369 -389.648297313 -389.648297313 Force two-norm initial, final = 0.218743 1.27494e-12 Force max component initial, final = 0.20042 4.56683e-13 Final line search alpha, max atom move = 1 4.56683e-13 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80242 | 0.80242 | 0.80242 | 0.0 | 85.74 Neigh | 0.01413 | 0.01413 | 0.01413 | 0.0 | 1.51 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 3.53 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.08542 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 44247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44247 -389.65794 -389.65794 -11.708709 -55.982331 58.853964 -37.99776 -389.65794 0 44300 -389.65796 -389.65796 1.7548904 2.9636516 1.3348399 0.96617967 -389.65796 0 44400 -389.65796 -389.65796 0.25784677 -0.27356743 0.61823948 0.42886825 -389.65796 0 44500 -389.65796 -389.65796 0.28776407 -0.20641905 0.88020783 0.18950344 -389.65796 0 44600 -389.65796 -389.65796 0.771664 0.345441 1.4799208 0.48963015 -389.65796 0 44700 -389.65796 -389.65796 -0.0054201284 -0.0013239998 -0.0080349703 -0.006901415 -389.65796 0 44800 -389.65796 -389.65796 -5.8872787e-06 -5.407993e-05 7.6615187e-05 -4.0197093e-05 -389.65796 0 44900 -389.65796 -389.65796 -1.0112042e-06 -1.3432336e-06 -1.7364592e-06 4.6080115e-08 -389.65796 0 45000 -389.65796 -389.65796 -1.5931883e-08 3.4799503e-08 -4.1764081e-08 -4.0831072e-08 -389.65796 0 45100 -389.65796 -389.65796 -4.2755272e-09 -4.0612128e-09 -4.3283393e-09 -4.4370294e-09 -389.65796 0 45200 -389.65796 -389.65796 1.4261846e-09 4.5297031e-09 1.1173328e-09 -1.3684823e-09 -389.65796 0 45274 -389.65796 -389.65796 1.2185359e-10 1.2799033e-10 1.4753895e-11 2.2281655e-10 -389.65796 0 Loop time of 1.08641 on 1 procs for 1027 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657942851 -389.657960755 -389.657960755 Force two-norm initial, final = 0.106835 9.17944e-13 Force max component initial, final = 0.0698643 2.64508e-13 Final line search alpha, max atom move = 1 2.64508e-13 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95028 | 0.95028 | 0.95028 | 0.0 | 87.47 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.34 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 2.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.09 Other | | 0.1083 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 45274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45274 -389.65443 -389.65443 3.5302613 1.2711354 -3.9055387 13.225187 -389.65443 0 45300 -389.65443 -389.65443 0.04782502 0.21449352 0.36504883 -0.43606729 -389.65443 0 45400 -389.65443 -389.65443 0.0045757081 0.0060418631 0.0054037998 0.0022814613 -389.65443 0 45500 -389.65443 -389.65443 7.5465135e-06 1.0062918e-05 2.6327016e-05 -1.3750394e-05 -389.65443 0 45600 -389.65443 -389.65443 1.3037739e-05 2.5650205e-05 2.7047639e-05 -1.3584628e-05 -389.65443 0 45700 -389.65443 -389.65443 2.2603491e-09 2.6605325e-07 -1.3323563e-07 -1.2603658e-07 -389.65443 0 45800 -389.65443 -389.65443 1.7595988e-09 2.8030179e-09 1.6953104e-09 7.8046803e-10 -389.65443 0 45900 -389.65443 -389.65443 -4.1294442e-10 -8.4568239e-10 -2.4052009e-09 2.0120501e-09 -389.65443 0 46000 -389.65443 -389.65443 2.4771989e-10 5.4929651e-10 4.5976522e-10 -2.6590205e-10 -389.65443 0 46037 -389.65443 -389.65443 -7.0852754e-10 -8.4084823e-10 -2.3300991e-10 -1.0517245e-09 -389.65443 0 Loop time of 1.08599 on 1 procs for 763 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654429172 -389.654430581 -389.654430581 Force two-norm initial, final = 0.0167037 2.04662e-12 Force max component initial, final = 0.0156991 1.24845e-12 Final line search alpha, max atom move = 1 1.24845e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9146 | 0.9146 | 0.9146 | 0.0 | 84.22 Neigh | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.13 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.61 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.1409 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46037 -389.64307 -389.64307 12.506963 -76.368222 69.683923 44.205188 -389.64307 0 46100 -389.64309 -389.64309 -1.1811254 -1.9784946 -1.4025194 -0.16236227 -389.64309 0 46200 -389.64309 -389.64309 -0.33956244 -0.36480765 -0.12292413 -0.53095552 -389.64309 0 46300 -389.64309 -389.64309 -0.53661448 -0.74589 0.068709456 -0.9326629 -389.64309 0 46400 -389.64309 -389.64309 0.068441694 0.044237138 0.037350319 0.12373763 -389.64309 0 46500 -389.64309 -389.64309 -0.01089336 -0.012037982 -0.016685758 -0.0039563397 -389.64309 0 Loop time of 0.603123 on 1 procs for 463 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 = -389.643067774 -389.643092619 -389.643092619 Force two-norm initial, final = 0.133848 3.10264e-05 Force max component initial, final = 0.0906541 1.98057e-05 Final line search alpha, max atom move = 1 1.98057e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53337 | 0.53337 | 0.53337 | 0.0 | 88.43 Neigh | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.24 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 1.67 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.05774 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 46500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46500 -389.61886 -389.61886 13.575604 -113.60784 62.662249 91.672403 -389.61886 0 46600 -389.61893 -389.61893 0.17303175 0.98381424 -0.98704309 0.52232409 -389.61893 0 46700 -389.61893 -389.61893 0.0082839286 0.031043135 0.0029641215 -0.0091554711 -389.61893 0 46800 -389.61893 -389.61893 0.0029241061 -0.00070444412 0.0033113345 0.006165428 -389.61893 0 46900 -389.61893 -389.61893 -2.031897e-06 3.0831505e-06 1.0310444e-06 -1.0209886e-05 -389.61893 0 47000 -389.61893 -389.61893 -2.3257977e-09 1.4405676e-08 -1.1856405e-07 9.7180979e-08 -389.61893 0 47100 -389.61893 -389.61893 3.9512553e-08 4.416642e-08 3.8436684e-08 3.5934555e-08 -389.61893 0 47155 -389.61893 -389.61893 5.0609167e-09 4.6385995e-09 3.5534919e-09 6.9906587e-09 -389.61893 0 Loop time of 0.970313 on 1 procs for 655 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618856198 -389.618929881 -389.618929881 Force two-norm initial, final = 0.18943 1.20972e-11 Force max component initial, final = 0.134862 8.29773e-12 Final line search alpha, max atom move = 1 8.29773e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88692 | 0.88692 | 0.88692 | 0.0 | 91.41 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 1.45 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 1.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.05452 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 47155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47155 -389.58803 -389.58803 -11.479705 -199.5319 42.68272 122.41007 -389.58803 0 47200 -389.58815 -389.58815 4.0331879 -4.2164444 13.172244 3.1437641 -389.58815 0 47300 -389.58816 -389.58816 -0.55371137 0.14675403 -0.80843228 -0.99945584 -389.58816 0 47400 -389.58816 -389.58816 -0.46474596 -0.97682847 0.11264031 -0.53004972 -389.58816 0 47500 -389.58816 -389.58816 -0.42073315 -0.041346043 -0.93989972 -0.2809537 -389.58816 0 47600 -389.58816 -389.58816 0.020805867 0.031053556 0.02097704 0.010387007 -389.58816 0 47700 -389.58816 -389.58816 -0.0096605724 -0.0068942789 -0.0028164122 -0.019271026 -389.58816 0 47800 -389.58816 -389.58816 -0.00091998628 -0.0035668023 -0.0028920803 0.0036989238 -389.58816 0 47900 -389.58816 -389.58816 -0.0002140666 -5.4281198e-05 -0.00017410576 -0.00041381284 -389.58816 0 48000 -389.58816 -389.58816 -3.7380916e-07 -3.1960194e-07 -4.8188471e-07 -3.1994084e-07 -389.58816 0 48100 -389.58816 -389.58816 -2.6951309e-09 5.0297667e-10 -2.6837113e-09 -5.9046582e-09 -389.58816 0 48119 -389.58816 -389.58816 -2.7510066e-08 -1.7783353e-08 -2.0275813e-08 -4.4471031e-08 -389.58816 0 Loop time of 1.34373 on 1 procs for 964 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 = -389.588031136 -389.588158845 -389.588158845 Force two-norm initial, final = 0.283255 6.19032e-11 Force max component initial, final = 0.236867 5.2782e-11 Final line search alpha, max atom move = 1 5.2782e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 78.22 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 1.64 Comm | 0.09589 | 0.09589 | 0.09589 | 0.0 | 7.14 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.08 Other | | 0.1735 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 48119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48119 -389.55508 -389.55508 -32.071185 -240.59084 5.0179579 139.35932 -389.55508 0 48200 -389.55523 -389.55523 -0.48331661 3.4584766 -4.1610259 -0.7474005 -389.55523 0 48300 -389.55523 -389.55523 0.084670749 0.1450787 -0.056964063 0.16589761 -389.55523 0 48400 -389.55523 -389.55523 0.35677445 0.51168472 -0.10457122 0.66320985 -389.55523 0 48500 -389.55523 -389.55523 -0.0020960413 -0.00081696156 -0.0096469681 0.0041758059 -389.55523 0 48600 -389.55523 -389.55523 -0.00066905463 -0.01178002 0.0048186325 0.0049542234 -389.55523 0 48700 -389.55523 -389.55523 -0.00014451342 -0.00011936488 -0.00017045805 -0.00014371733 -389.55523 0 48800 -389.55523 -389.55523 -1.2929463e-07 -1.2985309e-07 2.5239773e-07 -5.1042854e-07 -389.55523 0 48885 -389.55523 -389.55523 2.3866509e-08 1.0708802e-07 -5.3006846e-08 1.7518359e-08 -389.55523 0 Loop time of 1.05061 on 1 procs for 766 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 = -389.555079931 -389.555232522 -389.555232522 Force two-norm initial, final = 0.330764 1.5165e-10 Force max component initial, final = 0.285606 1.27157e-10 Final line search alpha, max atom move = 1 1.27157e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85156 | 0.85156 | 0.85156 | 0.0 | 81.05 Neigh | 0.00529 | 0.00529 | 0.00529 | 0.0 | 0.50 Comm | 0.030376 | 0.030376 | 0.030376 | 0.0 | 2.89 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.1624 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 48885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48885 -389.5216 -389.5216 -22.266399 -188.40153 -37.418961 159.0213 -389.5216 0 48900 -389.52173 -389.52173 5.0707575 24.04165 2.0525194 -10.881897 -389.52173 0 49000 -389.52176 -389.52176 -3.4579782 -3.1081485 -2.1763146 -5.0894715 -389.52176 0 49100 -389.52176 -389.52176 -2.4224374 -2.7230178 -3.4395576 -1.1047368 -389.52176 0 49200 -389.52177 -389.52177 -1.2670676 -0.97330956 -1.213352 -1.6145412 -389.52177 0 49300 -389.52177 -389.52177 -0.14071309 0.018264525 -0.23749492 -0.20290888 -389.52177 0 49346 -389.52177 -389.52177 -0.021837481 -0.041717787 -0.0026903154 -0.02110434 -389.52177 0 Loop time of 0.66818 on 1 procs for 461 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 = -389.521604746 -389.52176799 -389.52176799 Force two-norm initial, final = 0.296873 5.69954e-05 Force max component initial, final = 0.223645 4.95314e-05 Final line search alpha, max atom move = 1 4.95314e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49652 | 0.49652 | 0.49652 | 0.0 | 74.31 Neigh | 0.011299 | 0.011299 | 0.011299 | 0.0 | 1.69 Comm | 0.074591 | 0.074591 | 0.074591 | 0.0 | 11.16 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.08519 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 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 : 49346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49346 -389.4914 -389.4914 23.202018 -9.7417434 -63.928968 143.27677 -389.4914 0 49400 -389.49154 -389.49154 -0.66453457 0.45303483 -3.5412346 1.0945961 -389.49154 0 49500 -389.49155 -389.49155 -0.1886975 -0.067973388 -0.46426889 -0.03385023 -389.49155 0 49600 -389.49155 -389.49155 -0.33031675 -0.56078803 -0.49837958 0.068217358 -389.49155 0 49700 -389.49155 -389.49155 -0.28162161 -1.0582339 0.18814892 0.0252202 -389.49155 0 49787 -389.49155 -389.49155 0.018014786 0.023089993 -0.0032471717 0.034201536 -389.49155 0 Loop time of 0.688916 on 1 procs for 441 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491399601 -389.491547414 -389.491547414 Force two-norm initial, final = 0.188114 6.343e-05 Force max component initial, final = 0.170076 4.0593e-05 Final line search alpha, max atom move = 1 4.0593e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56284 | 0.56284 | 0.56284 | 0.0 | 81.70 Neigh | 0.051611 | 0.051611 | 0.051611 | 0.0 | 7.49 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 3.95 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.07 Other | | 0.04676 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 49787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49787 -389.47016 -389.47016 96.513506 217.59603 -57.648068 129.59256 -389.47016 0 49800 -389.4703 -389.4703 -17.61622 -24.517741 -9.482151 -18.848768 -389.4703 0 49900 -389.47034 -389.47034 -0.033760256 -0.2944746 0.57441839 -0.38122456 -389.47034 0 50000 -389.47034 -389.47034 -0.19457653 -0.62532927 -0.065481169 0.10708086 -389.47034 0 50100 -389.47034 -389.47034 -0.2321901 -0.21952593 -0.083646093 -0.39339828 -389.47034 0 50200 -389.47034 -389.47034 -0.022433913 -0.0045125484 0.075244914 -0.1380341 -389.47034 0 50300 -389.47034 -389.47034 -0.005809325 -0.0066460683 -0.0051038495 -0.005678057 -389.47034 0 50400 -389.47034 -389.47034 -0.00089960235 -0.00093350056 -0.00055481871 -0.0012104878 -389.47034 0 50500 -389.47034 -389.47034 -7.368487e-07 -9.3936789e-06 -6.5535487e-06 1.3736682e-05 -389.47034 0 50600 -389.47034 -389.47034 2.1499158e-08 3.039866e-07 4.2892229e-08 -2.8238136e-07 -389.47034 0 50700 -389.47034 -389.47034 -1.005109e-08 -8.0356624e-09 -5.207096e-09 -1.6910511e-08 -389.47034 0 50800 -389.47034 -389.47034 -2.008064e-09 -3.3086243e-09 -8.5844959e-10 -1.8571181e-09 -389.47034 0 50815 -389.47034 -389.47034 -1.6949885e-09 -2.6286322e-09 -3.9096732e-10 -2.065366e-09 -389.47034 0 Loop time of 1.28722 on 1 procs for 1028 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 = -389.470158253 -389.470338013 -389.470338013 Force two-norm initial, final = 0.309618 4.13842e-12 Force max component initial, final = 0.258309 3.1201e-12 Final line search alpha, max atom move = 1 3.1201e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 86.88 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 1.89 Comm | 0.029187 | 0.029187 | 0.029187 | 0.0 | 2.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.08 Other | | 0.1142 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 50815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50815 -389.45558 -389.45558 5.2293469 -33.767479 -42.038525 91.494045 -389.45558 0 50900 -389.45563 -389.45563 1.3395179 0.92575043 1.8423559 1.2504474 -389.45563 0 51000 -389.45563 -389.45563 -0.56651023 -0.48817762 -0.55598425 -0.65536881 -389.45563 0 51100 -389.45563 -389.45563 -0.033192143 -0.024339011 -0.037495094 -0.037742323 -389.45563 0 51200 -389.45563 -389.45563 0.0010202141 0.0092999105 0.0073224752 -0.013561743 -389.45563 0 51239 -389.45563 -389.45563 -0.0051779569 -0.0053857827 -0.0049748717 -0.0051732164 -389.45563 0 Loop time of 0.362843 on 1 procs for 424 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 = -389.455582954 -389.45563349 -389.45563349 Force two-norm initial, final = 0.126572 1.0673e-05 Force max component initial, final = 0.108628 6.39476e-06 Final line search alpha, max atom move = 1 6.39476e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30725 | 0.30725 | 0.30725 | 0.0 | 84.68 Neigh | 0.0048072 | 0.0048072 | 0.0048072 | 0.0 | 1.32 Comm | 0.0094306 | 0.0094306 | 0.0094306 | 0.0 | 2.60 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.11 Other | | 0.0409 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 51239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51239 -389.44024 -389.44024 57.07207 40.038405 1.158263 130.01954 -389.44024 0 51300 -389.44034 -389.44034 -0.880779 -1.3231352 -1.0210926 -0.29810916 -389.44034 0 51400 -389.44035 -389.44035 0.26991873 0.2346712 0.6151782 -0.040093226 -389.44035 0 51500 -389.44035 -389.44035 0.07944722 0.092349839 0.14933622 -0.0033444025 -389.44035 0 51600 -389.44035 -389.44035 -0.96309199 -0.96883586 -1.3567889 -0.56365121 -389.44035 0 51700 -389.44035 -389.44035 0.0036216912 0.0030289373 0.0088734898 -0.0010373535 -389.44035 0 51800 -389.44035 -389.44035 0.0034968506 0.0057864818 -0.0037970655 0.0085011356 -389.44035 0 51900 -389.44035 -389.44035 0.0012115376 0.0011523403 0.0017462911 0.00073598125 -389.44035 0 52000 -389.44035 -389.44035 -4.3540903e-05 -4.4254307e-05 -4.501639e-05 -4.1352012e-05 -389.44035 0 52058 -389.44035 -389.44035 -5.5859154e-07 -5.2729567e-07 -5.5625973e-07 -5.9221922e-07 -389.44035 0 Loop time of 0.994491 on 1 procs for 819 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440241175 -389.440345114 -389.440345114 Force two-norm initial, final = 0.162674 1.18318e-09 Force max component initial, final = 0.154372 7.03102e-10 Final line search alpha, max atom move = 1 7.03102e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83675 | 0.83675 | 0.83675 | 0.0 | 84.14 Neigh | 0.02042 | 0.02042 | 0.02042 | 0.0 | 2.05 Comm | 0.034362 | 0.034362 | 0.034362 | 0.0 | 3.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.1021 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 52058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52058 -389.42953 -389.42953 -39.318515 -221.27382 15.67531 87.642971 -389.42953 0 52100 -389.42961 -389.42961 -1.2468094 4.7980333 -8.1707703 -0.36769118 -389.42961 0 52200 -389.42961 -389.42961 -0.07180912 -0.099045712 -0.069628196 -0.046753452 -389.42961 0 52300 -389.42961 -389.42961 0.033018018 0.051449216 0.026973503 0.020631335 -389.42961 0 52400 -389.42961 -389.42961 0.071274097 0.071987871 0.071569156 0.070265265 -389.42961 0 52500 -389.42961 -389.42961 0.00026743454 -0.0010113018 0.0028446325 -0.0010310271 -389.42961 0 52600 -389.42961 -389.42961 2.8364737e-06 -3.4350745e-05 -6.2864043e-06 4.9146571e-05 -389.42961 0 52700 -389.42961 -389.42961 4.100822e-07 7.1094728e-07 -1.0576598e-07 6.2506531e-07 -389.42961 0 52800 -389.42961 -389.42961 -1.5177873e-08 -2.9286426e-08 1.0736103e-08 -2.6983295e-08 -389.42961 0 52817 -389.42961 -389.42961 2.9211262e-08 4.4021187e-08 1.9650665e-08 2.3961933e-08 -389.42961 0 Loop time of 0.976143 on 1 procs for 759 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429529326 -389.429609842 -389.429609842 Force two-norm initial, final = 0.283499 1.05424e-10 Force max component initial, final = 0.26274 5.2283e-11 Final line search alpha, max atom move = 1 5.2283e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 80.77 Neigh | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.26 Comm | 0.032268 | 0.032268 | 0.032268 | 0.0 | 3.31 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.152 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 52817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52817 -389.42906 -389.42906 36.001104 -68.954092 51.437852 125.51955 -389.42906 0 52900 -389.42915 -389.42915 -0.23953132 -0.466063 -0.21807464 -0.034456333 -389.42915 0 53000 -389.42915 -389.42915 0.015679515 0.013811714 0.053373253 -0.020146422 -389.42915 0 53100 -389.42915 -389.42915 -0.011635249 -0.013790743 -0.0093049045 -0.011810099 -389.42915 0 53181 -389.42915 -389.42915 0.00025139078 0.0021112379 -0.003254361 0.0018972954 -389.42915 0 Loop time of 0.488444 on 1 procs for 364 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 = -389.429061656 -389.429151092 -389.429151092 Force two-norm initial, final = 0.181292 5.4469e-06 Force max component initial, final = 0.149036 3.86419e-06 Final line search alpha, max atom move = 1 3.86419e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41355 | 0.41355 | 0.41355 | 0.0 | 84.67 Neigh | 0.027615 | 0.027615 | 0.027615 | 0.0 | 5.65 Comm | 0.0085006 | 0.0085006 | 0.0085006 | 0.0 | 1.74 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.07 Other | | 0.0384 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 53181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53181 -389.4342 -389.4342 110.27152 124.12863 49.776434 156.9095 -389.4342 0 53200 -389.43433 -389.43433 58.47632 96.770356 69.534237 9.1243675 -389.43433 0 53300 -389.43438 -389.43438 5.0782655 4.1474056 0.74880789 10.338583 -389.43438 0 53400 -389.43439 -389.43439 1.4080059 1.5867529 1.0177571 1.6195076 -389.43439 0 53500 -389.43439 -389.43439 0.80738647 0.49636275 0.99823824 0.92755844 -389.43439 0 53600 -389.43439 -389.43439 0.053727148 -0.12802713 0.44152346 -0.15231489 -389.43439 0 53700 -389.43439 -389.43439 -0.0015915718 0.0044593046 0.029598991 -0.038833011 -389.43439 0 53800 -389.43439 -389.43439 0.0024483871 0.0028377415 0.0034153016 0.0010921183 -389.43439 0 53900 -389.43439 -389.43439 -8.0389233e-07 2.0587353e-05 6.5523379e-06 -2.9551368e-05 -389.43439 0 54000 -389.43439 -389.43439 1.6614213e-08 -4.9279578e-08 7.3814221e-08 2.5307994e-08 -389.43439 0 54068 -389.43439 -389.43439 -1.0770803e-08 -2.26429e-08 -8.0683857e-09 -1.6011224e-09 -389.43439 0 Loop time of 1.21265 on 1 procs for 887 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 = -389.43419627 -389.434387553 -389.434387553 Force two-norm initial, final = 0.245786 3.16125e-11 Force max component initial, final = 0.186318 2.68891e-11 Final line search alpha, max atom move = 1 2.68891e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 86.70 Neigh | 0.039517 | 0.039517 | 0.039517 | 0.0 | 3.26 Comm | 0.036669 | 0.036669 | 0.036669 | 0.0 | 3.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.08405 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54068 -389.44172 -389.44172 163.71515 223.27693 32.225261 235.64325 -389.44172 0 54100 -389.44213 -389.44213 -13.290881 -5.6965831 -11.659472 -22.516587 -389.44213 0 54200 -389.44224 -389.44224 -0.42091816 -0.31679854 -0.30043594 -0.64551999 -389.44224 0 54300 -389.44224 -389.44224 -0.014559868 -0.016657822 -0.073589632 0.046567849 -389.44224 0 54400 -389.44224 -389.44224 -0.0041229083 0.0051692527 -0.018066837 0.00052885882 -389.44224 0 54500 -389.44224 -389.44224 0.00010259516 0.00010556393 0.00010221489 0.00010000665 -389.44224 0 54600 -389.44224 -389.44224 5.4859319e-05 2.9285758e-05 5.3493141e-05 8.1799058e-05 -389.44224 0 54608 -389.44224 -389.44224 1.3670768e-06 1.2249317e-06 1.0925773e-06 1.7837214e-06 -389.44224 0 Loop time of 0.809051 on 1 procs for 540 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 = -389.441723435 -389.442244365 -389.442244365 Force two-norm initial, final = 0.389148 4.19087e-09 Force max component initial, final = 0.279856 2.11841e-09 Final line search alpha, max atom move = 1 2.11841e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63586 | 0.63586 | 0.63586 | 0.0 | 78.59 Neigh | 0.046137 | 0.046137 | 0.046137 | 0.0 | 5.70 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.07 Other | | 0.1065 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 54608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54608 -389.45162 -389.45162 160.65191 179.40377 13.064198 289.48777 -389.45162 0 54700 -389.45226 -389.45226 7.9918173 4.3083076 5.7288282 13.938316 -389.45226 0 54800 -389.45228 -389.45228 -3.0010996 -2.7076531 -2.4612182 -3.8344274 -389.45228 0 54900 -389.45228 -389.45228 -0.92067344 -1.4811487 -0.32388941 -0.95698221 -389.45228 0 55000 -389.45228 -389.45228 -0.13717733 -0.47253664 0.026750816 0.03425382 -389.45228 0 55100 -389.45228 -389.45228 -0.0034516383 0.0033613516 -0.038229746 0.02451348 -389.45228 0 55200 -389.45228 -389.45228 -8.9575666e-05 -0.0014807344 0.00038443919 0.00082756819 -389.45228 0 55300 -389.45228 -389.45228 9.9273522e-05 8.2051131e-05 0.00019174408 2.4025353e-05 -389.45228 0 55316 -389.45228 -389.45228 1.5506816e-07 1.3218986e-07 1.9452603e-07 1.384886e-07 -389.45228 0 Loop time of 0.965185 on 1 procs for 708 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 = -389.451621533 -389.45227851 -389.45227851 Force two-norm initial, final = 0.406625 5.30458e-09 Force max component initial, final = 0.343898 1.21581e-09 Final line search alpha, max atom move = 0.5 6.07907e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77931 | 0.77931 | 0.77931 | 0.0 | 80.74 Neigh | 0.052261 | 0.052261 | 0.052261 | 0.0 | 5.41 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 2.67 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.107 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 55316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55316 -389.46158 -389.46158 156.24766 111.85707 10.740885 346.14504 -389.46158 0 55400 -389.46253 -389.46253 -8.2831946 -1.0820948 -5.9702329 -17.797256 -389.46253 0 55500 -389.46257 -389.46257 -1.4114347 -1.4018612 -1.5349185 -1.2975244 -389.46257 0 55600 -389.46257 -389.46257 -0.32897742 -0.15631979 -0.51595968 -0.31465279 -389.46257 0 55700 -389.46258 -389.46258 0.023976944 0.041668948 0.0093974892 0.020864394 -389.46258 0 55800 -389.46258 -389.46258 0.015455775 0.016790792 0.015984179 0.013592355 -389.46258 0 55900 -389.46258 -389.46258 0.0009892708 0.0016314457 -0.0030910107 0.0044273773 -389.46258 0 56000 -389.46258 -389.46258 0.0027867818 0.0040073092 0.0021282292 0.0022248072 -389.46258 0 56100 -389.46258 -389.46258 4.1338462e-06 5.6075412e-06 4.3118734e-06 2.482124e-06 -389.46258 0 56200 -389.46258 -389.46258 3.6857577e-07 4.7666248e-07 3.1733301e-07 3.1173181e-07 -389.46258 0 56300 -389.46258 -389.46258 1.1668176e-08 1.8924018e-08 1.9934683e-08 -3.8541737e-09 -389.46258 0 56373 -389.46258 -389.46258 -1.9374217e-09 -1.9635435e-09 -1.5362992e-09 -2.3124225e-09 -389.46258 0 Loop time of 1.40871 on 1 procs for 1057 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 = -389.461578382 -389.462575297 -389.462575297 Force two-norm initial, final = 0.434365 5.63333e-12 Force max component initial, final = 0.411323 2.74727e-12 Final line search alpha, max atom move = 1 2.74727e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 83.38 Neigh | 0.069212 | 0.069212 | 0.069212 | 0.0 | 4.91 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 1.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.07 Other | | 0.139 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 78 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 : 56373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56373 -389.46986 -389.46986 175.31603 78.062701 37.576623 410.30878 -389.46986 0 56400 -389.47077 -389.47077 -71.939237 -101.88446 -110.61431 -3.3189473 -389.47077 0 56500 -389.47104 -389.47104 -1.2858717 -0.90383884 -1.2393006 -1.7144757 -389.47104 0 56600 -389.47105 -389.47105 -0.34256525 -1.0127502 -1.5782525 1.563307 -389.47105 0 56700 -389.47105 -389.47105 0.032068305 0.02854134 0.10407058 -0.036407009 -389.47105 0 Loop time of 0.473861 on 1 procs for 327 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 = -389.469856068 -389.471049138 -389.471049138 Force two-norm initial, final = 0.500771 0.00014115 Force max component initial, final = 0.487743 0.00012377 Final line search alpha, max atom move = 1 0.00012377 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38932 | 0.38932 | 0.38932 | 0.0 | 82.16 Neigh | 0.05172 | 0.05172 | 0.05172 | 0.0 | 10.91 Comm | 0.0092971 | 0.0092971 | 0.0092971 | 0.0 | 1.96 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.06 Other | | 0.02317 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56700 -389.46784 -389.46784 -51.981736 -59.816191 27.803651 -123.93267 -389.46784 0 56800 -389.46793 -389.46793 3.1123551 5.9445525 -1.9699423 5.3624551 -389.46793 0 56900 -389.46793 -389.46793 -0.88320035 -2.066037 0.50878597 -1.0923501 -389.46793 0 57000 -389.46794 -389.46794 -0.012537799 0.004296764 -0.1130849 0.071174734 -389.46794 0 57100 -389.46794 -389.46794 -0.046627171 0.01224852 -0.15800649 0.0058764607 -389.46794 0 57200 -389.46794 -389.46794 -0.00037907881 -0.0015772673 0.001693767 -0.0012537362 -389.46794 0 57300 -389.46794 -389.46794 0.00012781811 -3.4326675e-05 0.00016299854 0.00025478246 -389.46794 0 57400 -389.46794 -389.46794 -4.0540345e-05 -3.6189861e-05 -4.3628836e-05 -4.1802339e-05 -389.46794 0 57406 -389.46794 -389.46794 1.6315462e-08 1.8761218e-07 -4.9706103e-07 3.5839524e-07 -389.46794 0 Loop time of 0.914547 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.467843639 -389.467936322 -389.467936322 Force two-norm initial, final = 0.167537 1.87915e-09 Force max component initial, final = 0.147372 5.90963e-10 Final line search alpha, max atom move = 0.5 2.95482e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75342 | 0.75342 | 0.75342 | 0.0 | 82.38 Neigh | 0.015508 | 0.015508 | 0.015508 | 0.0 | 1.70 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 3.04 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.117 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 57406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57406 -389.44959 -389.44959 -174.81151 -136.8443 13.571668 -401.16188 -389.44959 0 57500 -389.45094 -389.45094 -1.9225653 -0.82530608 -2.7141305 -2.2282595 -389.45094 0 57600 -389.45097 -389.45097 -0.026867039 -0.028885694 -0.12128895 0.069573531 -389.45097 0 57700 -389.45098 -389.45098 1.5206524 1.3352054 2.1197054 1.1070465 -389.45098 0 57800 -389.45098 -389.45098 0.063228706 0.0053316633 0.070023184 0.11433127 -389.45098 0 57900 -389.45098 -389.45098 0.00053962675 -0.0023559877 0.0046961224 -0.00072125446 -389.45098 0 58000 -389.45098 -389.45098 -8.3429509e-05 -5.5110734e-05 -8.5751164e-05 -0.00010942663 -389.45098 0 58100 -389.45098 -389.45098 -1.8870012e-06 2.7980101e-06 -9.2939637e-06 8.3494998e-07 -389.45098 0 58200 -389.45098 -389.45098 -4.527604e-08 -4.4934206e-08 -4.6896459e-08 -4.3997454e-08 -389.45098 0 58300 -389.45098 -389.45098 -6.316986e-08 -8.1552903e-08 -4.8272814e-08 -5.9683861e-08 -389.45098 0 58400 -389.45098 -389.45098 -1.2659607e-10 5.1978166e-09 -7.6058353e-10 -4.8170213e-09 -389.45098 0 58456 -389.45098 -389.45098 -1.8685686e-09 -2.276486e-09 -1.7348353e-09 -1.5943845e-09 -389.45098 0 Loop time of 1.19893 on 1 procs for 1050 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 = -389.449586874 -389.450975543 -389.450975543 Force two-norm initial, final = 0.50625 4.10582e-12 Force max component initial, final = 0.47699 2.70545e-12 Final line search alpha, max atom move = 1 2.70545e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96136 | 0.96136 | 0.96136 | 0.0 | 80.19 Neigh | 0.058055 | 0.058055 | 0.058055 | 0.0 | 4.84 Comm | 0.074569 | 0.074569 | 0.074569 | 0.0 | 6.22 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.09 Other | | 0.1037 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58456 -389.4151 -389.4151 -113.19412 -133.70831 15.938616 -221.81266 -389.4151 0 58500 -389.4154 -389.4154 1.654594 -1.5027853 3.8859398 2.5806273 -389.4154 0 58600 -389.41543 -389.41543 0.96170877 1.0321953 1.4364917 0.41643934 -389.41543 0 58700 -389.41543 -389.41543 0.4735236 0.41028355 0.2361155 0.77417175 -389.41543 0 58800 -389.41543 -389.41543 0.51165013 0.43677539 0.058634571 1.0395404 -389.41543 0 58900 -389.41543 -389.41543 -0.1125914 -0.19896853 -0.15422379 0.015418123 -389.41543 0 59000 -389.41543 -389.41543 -0.47469147 -0.79152486 -0.3025241 -0.33002546 -389.41543 0 59100 -389.41543 -389.41543 -0.22788656 -0.13900585 -0.43242945 -0.11222439 -389.41543 0 59200 -389.41543 -389.41543 0.091368153 0.077894621 0.04626927 0.14994057 -389.41543 0 59276 -389.41543 -389.41543 0.0003531973 -0.010326092 0.0015555046 0.0098301789 -389.41543 0 Loop time of 0.8367 on 1 procs for 820 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 = -389.41510252 -389.415432915 -389.415432915 Force two-norm initial, final = 0.31072 1.76803e-05 Force max component initial, final = 0.26363 1.2271e-05 Final line search alpha, max atom move = 1 1.2271e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 87.08 Neigh | 0.0091455 | 0.0091455 | 0.0091455 | 0.0 | 1.09 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 1.97 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.08159 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59276 -389.35348 -389.35348 11.418633 -85.196344 9.8407619 109.61148 -389.35348 0 59300 -389.35437 -389.35437 7.466306 2.5265705 11.677245 8.1951028 -389.35437 0 59400 -389.3544 -389.3544 -0.16124107 -0.22845963 -0.091019567 -0.164244 -389.3544 0 59500 -389.3544 -389.3544 0.11148205 0.13033758 0.12347852 0.080630058 -389.3544 0 59600 -389.3544 -389.3544 0.015766237 -0.0065133199 0.034954058 0.018857974 -389.3544 0 59700 -389.3544 -389.3544 -0.0031492152 0.00077308588 0.0069127649 -0.017133496 -389.3544 0 59800 -389.3544 -389.3544 -0.0017317253 -0.002375893 -0.0016174497 -0.001201833 -389.3544 0 59900 -389.3544 -389.3544 -7.9564191e-05 -6.686159e-05 -7.6934994e-05 -9.4895988e-05 -389.3544 0 60000 -389.3544 -389.3544 1.2293241e-07 -8.8823474e-07 -2.2778621e-06 3.534894e-06 -389.3544 0 60100 -389.3544 -389.3544 -3.9862849e-09 -2.4307816e-09 -5.9769326e-09 -3.5511405e-09 -389.3544 0 60127 -389.3544 -389.3544 -2.5272525e-09 -2.488705e-09 -4.0638265e-09 -1.0292259e-09 -389.3544 0 Loop time of 1.03545 on 1 procs for 851 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 = -389.353481654 -389.354401904 -389.354401904 Force two-norm initial, final = 0.200979 6.36787e-12 Force max component initial, final = 0.130251 4.82886e-12 Final line search alpha, max atom move = 1 4.82886e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83448 | 0.83448 | 0.83448 | 0.0 | 80.59 Neigh | 0.0093055 | 0.0093055 | 0.0093055 | 0.0 | 0.90 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 2.96 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.017174 | 0.017174 | 0.017174 | 0.0 | 1.66 Other | | 0.1437 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 60127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60127 -389.26548 -389.26548 145.10446 -6.8990029 21.144322 421.06805 -389.26548 0 60200 -389.26879 -389.26879 1.6235792 0.62218943 -2.7778078 7.0263559 -389.26879 0 60300 -389.26882 -389.26882 1.3224951 1.3534855 1.2175836 1.3964161 -389.26882 0 60400 -389.26882 -389.26882 0.1981856 -0.26988011 0.53019862 0.3342383 -389.26882 0 60500 -389.26882 -389.26882 0.0083942978 0.046221462 -0.020599756 -0.00043881295 -389.26882 0 60600 -389.26882 -389.26882 0.055158915 0.053969397 0.068476511 0.043030838 -389.26882 0 60700 -389.26882 -389.26882 -0.00051047738 0.0046046476 0.0084681519 -0.014604232 -389.26882 0 60748 -389.26882 -389.26882 0.048941114 0.067031445 0.058584366 0.02120753 -389.26882 0 Loop time of 0.901053 on 1 procs for 621 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265480243 -389.268824217 -389.268824217 Force two-norm initial, final = 0.541115 0.000111495 Force max component initial, final = 0.500381 7.96949e-05 Final line search alpha, max atom move = 1 7.96949e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7203 | 0.7203 | 0.7203 | 0.0 | 79.94 Neigh | 0.068933 | 0.068933 | 0.068933 | 0.0 | 7.65 Comm | 0.031515 | 0.031515 | 0.031515 | 0.0 | 3.50 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.07962 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60748 -389.15997 -389.15997 237.64691 98.675608 36.721084 577.54403 -389.15997 0 60800 -389.16502 -389.16502 21.869369 -4.0941386 62.709873 6.9923733 -389.16502 0 60900 -389.16508 -389.16508 -1.5714363 3.8050041 -5.5675753 -2.9517376 -389.16508 0 61000 -389.16508 -389.16508 0.71411064 1.4975611 0.1137363 0.53103457 -389.16508 0 61100 -389.16508 -389.16508 0.031846134 -0.12883735 0.16491794 0.059457815 -389.16508 0 61200 -389.16508 -389.16508 -0.00021260521 -0.020916562 0.018269633 0.0020091132 -389.16508 0 61300 -389.16508 -389.16508 4.8347893e-05 -6.3354751e-05 0.00069045863 -0.0004820602 -389.16508 0 61400 -389.16508 -389.16508 6.0851015e-05 8.4392249e-06 0.00011641827 5.7695547e-05 -389.16508 0 61500 -389.16508 -389.16508 -1.1288423e-07 -1.0345132e-07 -1.3285664e-07 -1.0234474e-07 -389.16508 0 61600 -389.16508 -389.16508 -7.5101231e-09 -1.5153426e-08 -2.9344064e-09 -4.4425366e-09 -389.16508 0 61700 -389.16508 -389.16508 2.353554e-09 2.2784657e-09 4.7452902e-09 3.6906075e-11 -389.16508 0 61708 -389.16508 -389.16508 -4.8895384e-09 -4.0642815e-09 -9.1619622e-09 -1.4423716e-09 -389.16508 0 Loop time of 1.43939 on 1 procs for 960 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159965585 -389.165081197 -389.165081197 Force two-norm initial, final = 0.746522 1.31185e-11 Force max component initial, final = 0.686488 1.0893e-11 Final line search alpha, max atom move = 1 1.0893e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 78.24 Neigh | 0.051145 | 0.051145 | 0.051145 | 0.0 | 3.55 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 7.18 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.07 Other | | 0.1575 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 61708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61708 -389.04549 -389.04549 373.7576 253.31742 104.25066 763.70472 -389.04549 0 61800 -389.05317 -389.05317 38.998848 58.942757 -7.007395 65.06118 -389.05317 0 61900 -389.05323 -389.05323 2.351127 5.3612403 0.18030734 1.5118333 -389.05323 0 62000 -389.05323 -389.05323 -0.56248847 -0.22328845 -0.4700953 -0.99408166 -389.05323 0 62100 -389.05323 -389.05323 0.0094367149 0.15791236 -0.23343463 0.10383242 -389.05323 0 62200 -389.05323 -389.05323 -0.0025307132 0.0078724663 -0.0093866637 -0.0060779423 -389.05323 0 62209 -389.05323 -389.05323 -0.048750005 -0.061460233 -0.017029233 -0.06776055 -389.05323 0 Loop time of 1.0383 on 1 procs for 501 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045492357 -389.053230389 -389.053230389 Force two-norm initial, final = 1.01632 0.000110825 Force max component initial, final = 0.90805 8.05722e-05 Final line search alpha, max atom move = 1 8.05722e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76406 | 0.76406 | 0.76406 | 0.0 | 73.59 Neigh | 0.10441 | 0.10441 | 0.10441 | 0.0 | 10.06 Comm | 0.04707 | 0.04707 | 0.04707 | 0.0 | 4.53 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.05 Other | | 0.1222 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 62209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62209 -388.93397 -388.93397 458.05523 353.21591 145.45447 875.4953 -388.93397 0 62300 -388.94352 -388.94352 -3.3597797 -1.4590699 -5.4659219 -3.1543474 -388.94352 0 62400 -388.94358 -388.94358 -0.69163802 -2.3397667 2.7536246 -2.488772 -388.94358 0 62500 -388.94358 -388.94358 -0.16797543 -0.25337802 -0.18928751 -0.061260743 -388.94358 0 62600 -388.94358 -388.94358 -0.033220452 0.12703768 -0.39452395 0.16782491 -388.94358 0 62700 -388.94358 -388.94358 0.026614603 -0.010659234 0.038658661 0.051844382 -388.94358 0 62800 -388.94358 -388.94358 0.010564231 0.0222614 -0.02154003 0.030971324 -388.94358 0 62900 -388.94358 -388.94358 0.0009561898 -0.0044283601 0.0028333295 0.0044636 -388.94358 0 63000 -388.94358 -388.94358 2.8530509e-05 1.3770993e-05 -3.6698235e-05 0.00010851877 -388.94358 0 63096 -388.94358 -388.94358 3.678193e-09 9.1126073e-11 -7.0877667e-09 1.803122e-08 -388.94358 0 Loop time of 1.62825 on 1 procs for 887 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933969136 -388.943582185 -388.943582185 Force two-norm initial, final = 1.18785 2.72585e-10 Force max component initial, final = 1.0415 6.44433e-11 Final line search alpha, max atom move = 1 6.44433e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 83.61 Neigh | 0.055491 | 0.055491 | 0.055491 | 0.0 | 3.41 Comm | 0.049435 | 0.049435 | 0.049435 | 0.0 | 3.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1609 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63096 -388.82801 -388.82801 378.27928 219.98927 70.632198 844.21636 -388.82801 0 63100 -388.82993 -388.82993 -221.77591 -539.00059 -682.91948 556.59234 -388.82993 0 63200 -388.83711 -388.83711 -18.074696 -35.719995 -22.1095 3.6054085 -388.83711 0 63300 -388.83717 -388.83717 -0.31255527 2.5841984 0.38264421 -3.9045084 -388.83717 0 63400 -388.83718 -388.83718 0.3397683 0.40549706 0.40044465 0.21336318 -388.83718 0 63500 -388.83718 -388.83718 0.0011531227 0.0059790066 0.0032361262 -0.0057557647 -388.83718 0 63600 -388.83718 -388.83718 0.0010325591 0.0025317488 0.036220023 -0.035654095 -388.83718 0 63656 -388.83718 -388.83718 0.0054252033 -0.023542954 -0.019091569 0.058910133 -388.83718 0 Loop time of 0.980917 on 1 procs for 560 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828014447 -388.837175823 -388.837175823 Force two-norm initial, final = 1.09149 8.07898e-05 Force max component initial, final = 1.00493 7.01174e-05 Final line search alpha, max atom move = 1 7.01174e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8002 | 0.8002 | 0.8002 | 0.0 | 81.58 Neigh | 0.075575 | 0.075575 | 0.075575 | 0.0 | 7.70 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 1.55 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.08929 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63656 -388.72734 -388.72734 441.92051 322.07527 115.23274 888.45353 -388.72734 0 63700 -388.73814 -388.73814 26.917851 16.431654 40.590614 23.731285 -388.73814 0 63800 -388.73871 -388.73871 3.5793517 4.6987005 2.5751708 3.4641837 -388.73871 0 63900 -388.73871 -388.73871 -2.0338299 -4.3894605 -1.951037 0.23900763 -388.73871 0 64000 -388.73872 -388.73872 0.16995728 0.1613242 0.061085019 0.28746261 -388.73872 0 64100 -388.73872 -388.73872 0.0008897466 0.00067853041 0.0016103617 0.00038034772 -388.73872 0 64200 -388.73872 -388.73872 0.00074584535 0.00028852053 0.00089541632 0.0010535992 -388.73872 0 64300 -388.73872 -388.73872 -5.5811171e-06 -1.5775548e-05 -4.5721005e-06 3.6042967e-06 -388.73872 0 64400 -388.73872 -388.73872 9.6147768e-10 1.3450627e-08 2.7670912e-08 -3.8237105e-08 -388.73872 0 64500 -388.73872 -388.73872 -8.3739746e-09 -9.8323033e-09 -9.0811997e-09 -6.2084208e-09 -388.73872 0 64512 -388.73872 -388.73872 3.2513937e-09 6.2453128e-10 6.763678e-09 2.3659717e-09 -388.73872 0 Loop time of 1.58706 on 1 procs for 856 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727337634 -388.738715412 -388.738715412 Force two-norm initial, final = 1.18101 8.96873e-12 Force max component initial, final = 1.05819 8.06264e-12 Final line search alpha, max atom move = 1 8.06264e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 85.34 Neigh | 0.039317 | 0.039317 | 0.039317 | 0.0 | 2.48 Comm | 0.043611 | 0.043611 | 0.043611 | 0.0 | 2.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.05 Other | | 0.1488 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 64512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64512 -388.64671 -388.64671 489.40003 429.68994 175.87441 862.63574 -388.64671 0 64600 -388.66089 -388.66089 -98.684803 -130.29444 -110.79799 -54.961978 -388.66089 0 64700 -388.66163 -388.66163 -2.9704401 -17.514466 -5.116847 13.719993 -388.66163 0 64800 -388.66164 -388.66164 1.2444731 -0.19555153 2.1131117 1.8158591 -388.66164 0 64900 -388.66165 -388.66165 -0.058277069 -0.17162836 0.27726573 -0.28046858 -388.66165 0 65000 -388.66165 -388.66165 0.015149848 0.011360624 0.0046568978 0.029432023 -388.66165 0 65100 -388.66165 -388.66165 -0.03644841 -0.035301311 -0.04426614 -0.02977778 -388.66165 0 65200 -388.66165 -388.66165 0.0056079365 -0.0037140959 0.0033492398 0.017188666 -388.66165 0 65300 -388.66165 -388.66165 -0.00061013459 -0.00062510551 -0.00066585494 -0.00053944332 -388.66165 0 65400 -388.66165 -388.66165 1.2330051e-06 3.7051818e-06 1.3034946e-06 -1.3096609e-06 -388.66165 0 65500 -388.66165 -388.66165 2.9850302e-08 1.1220924e-07 -1.2826072e-07 1.0560238e-07 -388.66165 0 65600 -388.66165 -388.66165 1.7918048e-07 1.3458257e-07 1.4014639e-07 2.628125e-07 -388.66165 0 65620 -388.66165 -388.66165 -1.6986002e-09 6.9111558e-08 -1.9973236e-08 -5.4234123e-08 -388.66165 0 Loop time of 1.98065 on 1 procs for 1108 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646711559 -388.661649807 -388.661649807 Force two-norm initial, final = 1.20988 1.14734e-10 Force max component initial, final = 1.02826 8.24899e-11 Final line search alpha, max atom move = 1 8.24899e-11 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5791 | 1.5791 | 1.5791 | 0.0 | 79.73 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 5.71 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 1.62 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.2552 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65620 -388.60041 -388.60041 417.97811 419.02423 224.88881 610.0213 -388.60041 0 65700 -388.62002 -388.62002 94.957504 202.9454 6.0258209 75.901292 -388.62002 0 65800 -388.62195 -388.62195 -2.7639893 13.53968 -10.850114 -10.981533 -388.62195 0 65900 -388.62217 -388.62217 -5.6663846 -2.1965334 -11.856594 -2.9460265 -388.62217 0 66000 -388.62218 -388.62218 1.4806882 1.6250109 1.5685337 1.2485199 -388.62218 0 66100 -388.62218 -388.62218 0.31007303 0.23598989 0.66202306 0.032206141 -388.62218 0 66200 -388.62218 -388.62218 -0.17547879 -0.10372814 -0.27211756 -0.15059067 -388.62218 0 66300 -388.62218 -388.62218 -0.023608599 -0.085965062 0.068296651 -0.053157387 -388.62218 0 66400 -388.62218 -388.62218 0.00043891999 0.012490146 -0.0068538522 -0.0043195334 -388.62218 0 66500 -388.62218 -388.62218 4.0695935e-05 6.907486e-05 -6.1395678e-05 0.00011440862 -388.62218 0 66600 -388.62218 -388.62218 3.1279071e-07 7.1893051e-07 6.3895436e-07 -4.1951275e-07 -388.62218 0 66649 -388.62218 -388.62218 -2.2561369e-07 3.0559002e-07 -6.6369441e-07 -3.1873667e-07 -388.62218 0 Loop time of 1.70967 on 1 procs for 1029 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600406687 -388.622183169 -388.622183169 Force two-norm initial, final = 0.955111 9.65453e-10 Force max component initial, final = 0.728071 7.9405e-10 Final line search alpha, max atom move = 1 7.9405e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 72.79 Neigh | 0.15221 | 0.15221 | 0.15221 | 0.0 | 8.90 Comm | 0.063159 | 0.063159 | 0.063159 | 0.0 | 3.69 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.06 Other | | 0.2486 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 192 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66649 -388.60212 -388.60212 432.85134 433.77027 166.17418 698.60958 -388.60212 0 66700 -388.61399 -388.61399 128.90875 213.9176 16.457413 156.35124 -388.61399 0 66800 -388.61794 -388.61794 -10.511457 1.7074336 -13.401577 -19.840228 -388.61794 0 66900 -388.61821 -388.61821 3.5754587 2.8412847 5.8850279 2.0000636 -388.61821 0 67000 -388.61825 -388.61825 0.39227967 0.59613201 0.10656546 0.47414153 -388.61825 0 67100 -388.61825 -388.61825 -0.050121402 0.47357224 0.20184752 -0.82578397 -388.61825 0 67200 -388.61825 -388.61825 -0.018407077 0.067249038 0.002810041 -0.12528031 -388.61825 0 67300 -388.61825 -388.61825 0.000147009 0.027011253 0.026879459 -0.053449685 -388.61825 0 67400 -388.61825 -388.61825 0.0027613117 0.028447167 0.002062579 -0.02222581 -388.61825 0 67500 -388.61825 -388.61825 0.00028956212 -5.0494901e-05 0.00054291917 0.00037626208 -388.61825 0 67564 -388.61825 -388.61825 -6.1335419e-05 -1.5127849e-05 -8.1241045e-05 -8.7637361e-05 -388.61825 0 Loop time of 1.88971 on 1 procs for 915 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602118527 -388.61825105 -388.61825105 Force two-norm initial, final = 1.02453 3.38771e-07 Force max component initial, final = 0.835772 1.04842e-07 Final line search alpha, max atom move = 1 1.04842e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 77.93 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 6.61 Comm | 0.097387 | 0.097387 | 0.097387 | 0.0 | 5.15 Output | 0.012952 | 0.012952 | 0.012952 | 0.0 | 0.69 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.1808 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67564 -388.63489 -388.63489 453.85437 574.08915 79.682488 707.79146 -388.63489 0 67600 -388.64216 -388.64216 -133.79624 -209.92211 -39.376407 -152.09021 -388.64216 0 67700 -388.6432 -388.6432 -2.7565396 -2.3352039 -4.7244817 -1.2099333 -388.6432 0 67800 -388.64321 -388.64321 -0.2086881 -0.080425037 -0.15759465 -0.38804463 -388.64321 0 67900 -388.64321 -388.64321 -0.3395199 -0.53373608 -0.53672938 0.051905773 -388.64321 0 68000 -388.64321 -388.64321 0.0066065791 0.15225765 -0.020264878 -0.11217303 -388.64321 0 68100 -388.64321 -388.64321 -0.054762642 -0.060029194 -0.047129222 -0.057129509 -388.64321 0 68200 -388.64321 -388.64321 -0.0061597368 -0.0028454965 -0.010093177 -0.0055405369 -388.64321 0 68300 -388.64321 -388.64321 2.4921041e-05 0.0016885839 -0.00066351887 -0.00095030193 -388.64321 0 68400 -388.64321 -388.64321 2.6524382e-05 2.6659792e-05 2.7340276e-05 2.5573078e-05 -388.64321 0 68500 -388.64321 -388.64321 7.6991395e-08 5.6237854e-08 1.2394439e-07 5.0791944e-08 -388.64321 0 68518 -388.64321 -388.64321 9.8364776e-09 8.0079311e-10 3.5386039e-08 -6.6773998e-09 -388.64321 0 Loop time of 1.73115 on 1 procs for 954 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634886281 -388.643211892 -388.643211892 Force two-norm initial, final = 1.10876 4.51195e-11 Force max component initial, final = 0.848555 4.2483e-11 Final line search alpha, max atom move = 1 4.2483e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 79.51 Neigh | 0.046459 | 0.046459 | 0.046459 | 0.0 | 2.68 Comm | 0.085232 | 0.085232 | 0.085232 | 0.0 | 4.92 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.05 Other | | 0.2219 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68518 -388.66469 -388.66469 198.00886 229.78155 69.219176 295.02587 -388.66469 0 68600 -388.66621 -388.66621 -2.6111784 -2.8997237 -2.3234759 -2.6103354 -388.66621 0 68700 -388.66624 -388.66624 5.1752805 3.53023 6.8949514 5.1006601 -388.66624 0 68800 -388.66624 -388.66624 0.16436325 0.020848508 0.032666901 0.43957435 -388.66624 0 68900 -388.66624 -388.66624 0.027553018 0.29918062 0.023865558 -0.24038712 -388.66624 0 69000 -388.66624 -388.66624 0.00026907576 0.00072486827 -0.00052066843 0.00060302744 -388.66624 0 69064 -388.66624 -388.66624 0.00034691222 0.00070249648 0.00011487272 0.00022336747 -388.66624 0 Loop time of 1.08941 on 1 procs for 546 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664685922 -388.66623943 -388.66623943 Force two-norm initial, final = 0.463412 8.9975e-07 Force max component initial, final = 0.354108 8.43424e-07 Final line search alpha, max atom move = 1 8.43424e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90186 | 0.90186 | 0.90186 | 0.0 | 82.78 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 3.35 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 2.58 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1224 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 69064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69064 -388.67897 -388.67897 116.8074 137.22816 41.316189 171.87785 -388.67897 0 69100 -388.67941 -388.67941 -1.8602167 0.59222226 -4.6264524 -1.5464201 -388.67941 0 69200 -388.67945 -388.67945 -0.48417709 -0.072226933 0.72791774 -2.1082221 -388.67945 0 69300 -388.67946 -388.67946 0.32363538 0.099766284 0.74938827 0.12175157 -388.67946 0 69400 -388.67946 -388.67946 -0.00020475967 0.0010868763 -0.00022315413 -0.0014780012 -388.67946 0 69500 -388.67946 -388.67946 -4.648676e-06 -4.9663915e-05 4.1274605e-05 -5.5567182e-06 -388.67946 0 69505 -388.67946 -388.67946 0.00049845088 0.00028254531 0.00073938405 0.00047342329 -388.67946 0 Loop time of 0.605355 on 1 procs for 441 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678971009 -388.679456334 -388.679456334 Force two-norm initial, final = 0.272621 1.11505e-06 Force max component initial, final = 0.206395 8.88128e-07 Final line search alpha, max atom move = 1 8.88128e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50514 | 0.50514 | 0.50514 | 0.0 | 83.45 Neigh | 0.023253 | 0.023253 | 0.023253 | 0.0 | 3.84 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 6.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.06 Other | | 0.03963 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 69505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69505 -388.6801 -388.6801 5.7838555 6.8213951 2.0562718 8.4738995 -388.6801 0 69600 -388.6801 -388.6801 0.18686273 0.63444216 0.016471996 -0.09032597 -388.6801 0 69700 -388.6801 -388.6801 0.089957118 -0.094932155 0.34450891 0.020294598 -388.6801 0 69800 -388.6801 -388.6801 0.1990048 0.22888924 0.15664659 0.21147858 -388.6801 0 69900 -388.6801 -388.6801 -0.0035831539 -0.045891982 -0.041812482 0.076955002 -388.6801 0 70000 -388.6801 -388.6801 1.4449114e-05 -0.00019373262 -5.6384313e-06 0.00024271839 -388.6801 0 70100 -388.6801 -388.6801 5.2540302e-05 8.0357916e-05 -4.7624065e-05 0.00012488706 -388.6801 0 70187 -388.6801 -388.6801 1.8074901e-05 1.844635e-05 9.6450284e-06 2.6133324e-05 -388.6801 0 Loop time of 1.18691 on 1 procs for 682 steps with 116 atoms 35.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.680098479 -388.680099628 -388.680099628 Force two-norm initial, final = 0.0134865 4.33122e-08 Force max component initial, final = 0.0101783 3.13897e-08 Final line search alpha, max atom move = 1 3.13897e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 86.56 Neigh | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 2.75 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1252 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 70187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70187 -388.66766 -388.66766 -104.46933 -124.16585 -37.071327 -152.17082 -388.66766 0 70200 -388.66792 -388.66792 2.7290411 -9.079486 6.9486632 10.317946 -388.66792 0 70300 -388.66804 -388.66804 4.4805723 -0.7477055 9.4309415 4.7584809 -388.66804 0 70400 -388.66805 -388.66805 -5.6301316 -4.6984739 -5.4272397 -6.7646812 -388.66805 0 70500 -388.66805 -388.66805 -0.75527703 -0.61805814 -0.91841823 -0.72935472 -388.66805 0 70600 -388.66805 -388.66805 -0.3004501 -0.32578403 -0.24716829 -0.32839798 -388.66805 0 70700 -388.66805 -388.66805 0.0022754219 -0.00036972006 0.020978287 -0.013782301 -388.66805 0 70800 -388.66805 -388.66805 0.0075089817 0.003766582 0.0082901185 0.010470245 -388.66805 0 70900 -388.66805 -388.66805 -0.0013029713 -0.00027941703 -0.0017526237 -0.0018768733 -388.66805 0 70964 -388.66805 -388.66805 -6.7861238e-05 -0.00027567772 -0.00015209003 0.00022418404 -388.66805 0 Loop time of 1.19695 on 1 procs for 777 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667663725 -388.668050792 -388.668050792 Force two-norm initial, final = 0.243437 8.09676e-07 Force max component initial, final = 0.182779 3.31083e-07 Final line search alpha, max atom move = 1 3.31083e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 86.44 Neigh | 0.052332 | 0.052332 | 0.052332 | 0.0 | 4.37 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 1.50 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.09116 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70964 -388.64454 -388.64454 -175.15314 -208.14413 -62.638539 -254.67674 -388.64454 0 71000 -388.64569 -388.64569 -45.47742 -98.393698 -3.9065431 -34.132019 -388.64569 0 71100 -388.6458 -388.6458 -2.2963817 3.3599135 -5.0333721 -5.2156864 -388.6458 0 71200 -388.6458 -388.6458 -1.87474 -2.2741301 -0.82274532 -2.5273446 -388.6458 0 71300 -388.6458 -388.6458 -0.040764109 -1.1666139 0.70223125 0.3420903 -388.6458 0 71400 -388.6458 -388.6458 -0.0030598665 0.015019691 -0.011662131 -0.01253716 -388.6458 0 71500 -388.6458 -388.6458 -0.00012562794 -0.00019455807 -0.00057013562 0.00038780987 -388.6458 0 71600 -388.6458 -388.6458 -0.00016547032 -0.00013093398 -0.00016703529 -0.00019844167 -388.6458 0 71649 -388.6458 -388.6458 2.8207672e-07 6.9897577e-06 -1.0012945e-06 -5.1422331e-06 -388.6458 0 Loop time of 0.959159 on 1 procs for 685 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644539786 -388.645799325 -388.645799325 Force two-norm initial, final = 0.407748 1.3621e-08 Force max component initial, final = 0.305832 8.39143e-09 Final line search alpha, max atom move = 1 8.39143e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78078 | 0.78078 | 0.78078 | 0.0 | 81.40 Neigh | 0.049242 | 0.049242 | 0.049242 | 0.0 | 5.13 Comm | 0.064448 | 0.064448 | 0.064448 | 0.0 | 6.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.06393 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 71649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71649 -388.61644 -388.61644 -279.67231 -379.77404 -77.898498 -381.34438 -388.61644 0 71700 -388.61969 -388.61969 -83.163643 -213.71148 47.890447 -83.669895 -388.61969 0 71800 -388.62016 -388.62016 -2.955763 -9.2914125 -0.53262092 0.95674446 -388.62016 0 71900 -388.62017 -388.62017 -2.6038566 -2.4520459 -1.1448872 -4.2146367 -388.62017 0 72000 -388.62018 -388.62018 -2.6227659 -2.1633881 -3.111851 -2.5930587 -388.62018 0 72100 -388.62018 -388.62018 0.1432458 -0.43529698 0.65487257 0.21016182 -388.62018 0 72200 -388.62018 -388.62018 -0.076569866 -0.053410732 -0.095501125 -0.080797741 -388.62018 0 72287 -388.62018 -388.62018 0.0070298228 0.006380965 0.0067776005 0.007930903 -388.62018 0 Loop time of 0.903711 on 1 procs for 638 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616444834 -388.620180178 -388.620180178 Force two-norm initial, final = 0.660897 1.98361e-05 Force max component initial, final = 0.457738 9.51716e-06 Final line search alpha, max atom move = 1 9.51716e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69856 | 0.69856 | 0.69856 | 0.0 | 77.30 Neigh | 0.06863 | 0.06863 | 0.06863 | 0.0 | 7.59 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 1.77 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.1198 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 100 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 : 72287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72287 -388.59894 -388.59894 -343.46559 -472.05343 -80.07434 -478.26898 -388.59894 0 72300 -388.60282 -388.60282 -168.08417 -197.59127 -83.436794 -223.22446 -388.60282 0 72400 -388.6114 -388.6114 36.893274 46.424612 63.151727 1.103482 -388.6114 0 72500 -388.61675 -388.61675 -14.450699 4.4496409 -50.830059 3.0283204 -388.61675 0 72600 -388.61691 -388.61691 -0.57424269 -0.55772448 -0.81860759 -0.34639599 -388.61691 0 72700 -388.61693 -388.61693 0.50281437 0.7012546 0.92434258 -0.11715407 -388.61693 0 72800 -388.61693 -388.61693 0.48314582 0.40628764 0.76314074 0.28000907 -388.61693 0 72900 -388.61693 -388.61693 0.30538009 0.02267201 0.58341169 0.31005656 -388.61693 0 73000 -388.61693 -388.61693 -0.10170694 -0.070528005 0.11386804 -0.34846084 -388.61693 0 73100 -388.61693 -388.61693 -0.26862186 0.21377144 -0.31015023 -0.70948677 -388.61693 0 73200 -388.61693 -388.61693 -0.057933474 -0.10875716 -0.033267022 -0.031776243 -388.61693 0 73300 -388.61693 -388.61693 -0.069047727 -0.15963902 -0.0056987733 -0.041805389 -388.61693 0 73400 -388.61693 -388.61693 0.02185547 0.022755121 0.022466688 0.0203446 -388.61693 0 73500 -388.61693 -388.61693 0.00017257883 -0.0019388568 0.00050976668 0.0019468267 -388.61693 0 73511 -388.61693 -388.61693 2.9511142e-05 0.00020452047 2.8715615e-05 -0.00014470266 -388.61693 0 Loop time of 1.60639 on 1 procs for 1224 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 = -388.598942796 -388.616933312 -388.616933312 Force two-norm initial, final = 0.822862 8.62435e-07 Force max component initial, final = 0.573583 2.44509e-07 Final line search alpha, max atom move = 1 2.44509e-07 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 78.88 Neigh | 0.1364 | 0.1364 | 0.1364 | 0.0 | 8.49 Comm | 0.057642 | 0.057642 | 0.057642 | 0.0 | 3.59 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.07 Other | | 0.1438 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 259 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73511 -388.64343 -388.64343 -482.0275 -404.09647 -261.50476 -780.48126 -388.64343 0 73600 -388.66042 -388.66042 -39.842813 -5.6641903 -91.159217 -22.705032 -388.66042 0 73700 -388.66078 -388.66078 -1.0327872 -1.7210209 -1.4830126 0.10567194 -388.66078 0 73800 -388.66078 -388.66078 0.7200327 -1.2964215 1.6645436 1.791976 -388.66078 0 73900 -388.66079 -388.66079 0.067448731 -0.70103232 1.3140934 -0.4107149 -388.66079 0 74000 -388.66079 -388.66079 0.25202984 0.0050842377 0.70330531 0.047699974 -388.66079 0 74100 -388.66079 -388.66079 0.1999542 0.35713363 0.018148857 0.22458011 -388.66079 0 74200 -388.66079 -388.66079 0.22703474 0.095825915 0.67123626 -0.085957949 -388.66079 0 74300 -388.66079 -388.66079 -0.12152507 -0.084263387 -0.17598931 -0.10432252 -388.66079 0 74400 -388.66079 -388.66079 0.0046251437 -0.035398136 0.048019955 0.001253612 -388.66079 0 74500 -388.66079 -388.66079 -0.0093321517 -0.027252936 -0.020559716 0.019816197 -388.66079 0 74600 -388.66079 -388.66079 -0.003611828 -0.0025482883 -0.0055593107 -0.0027278849 -388.66079 0 74700 -388.66079 -388.66079 -0.0002707774 -0.00019616042 -0.00043758836 -0.00017858342 -388.66079 0 74800 -388.66079 -388.66079 -3.6038764e-05 -4.5807369e-05 -3.5508673e-05 -2.6800252e-05 -388.66079 0 74900 -388.66079 -388.66079 -1.1037764e-06 -5.9524513e-06 1.0227038e-06 1.6184182e-06 -388.66079 0 75000 -388.66079 -388.66079 -3.5803579e-08 -3.5484171e-08 -3.5460682e-08 -3.6465883e-08 -388.66079 0 75036 -388.66079 -388.66079 5.8613105e-09 1.4736988e-09 4.679323e-09 1.143091e-08 -388.66079 0 Loop time of 2.25089 on 1 procs for 1525 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643431571 -388.660786439 -388.660786439 Force two-norm initial, final = 1.1202 1.8843e-11 Force max component initial, final = 0.933148 1.36665e-11 Final line search alpha, max atom move = 1 1.36665e-11 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7937 | 1.7937 | 1.7937 | 0.0 | 79.69 Neigh | 0.072402 | 0.072402 | 0.072402 | 0.0 | 3.22 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 5.21 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.07 Other | | 0.2657 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75036 -388.7183 -388.7183 -484.6795 -408.25664 -215.11156 -830.6703 -388.7183 0 75100 -388.73301 -388.73301 -53.461761 -148.69814 -18.936766 7.2496185 -388.73301 0 75200 -388.7336 -388.7336 -2.1304039 -2.4060037 -0.52000543 -3.4652025 -388.7336 0 75300 -388.73361 -388.73361 -0.54477898 -0.42283227 -1.1467096 -0.064795101 -388.73361 0 75400 -388.73362 -388.73362 1.2688366 1.16907 1.6035758 1.0338641 -388.73362 0 75500 -388.73362 -388.73362 0.14628688 0.10679538 0.23275874 0.09930653 -388.73362 0 75600 -388.73362 -388.73362 0.011704368 0.02140093 0.0052567867 0.0084553883 -388.73362 0 75700 -388.73362 -388.73362 0.059098882 0.056113663 0.064858725 0.056324259 -388.73362 0 75800 -388.73362 -388.73362 0.17260846 0.10882768 0.24924008 0.15975762 -388.73362 0 75900 -388.73362 -388.73362 -0.007663812 -0.0016153105 -0.021657241 0.00028111549 -388.73362 0 76000 -388.73362 -388.73362 -1.2503399e-05 -8.1776612e-05 0.00052453256 -0.00048026615 -388.73362 0 76086 -388.73362 -388.73362 -4.2967872e-06 -3.4775058e-05 1.3879278e-05 8.0054177e-06 -388.73362 0 Loop time of 1.968 on 1 procs for 1050 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71830148 -388.733616521 -388.733616521 Force two-norm initial, final = 1.16377 4.5813e-08 Force max component initial, final = 0.991732 4.14649e-08 Final line search alpha, max atom move = 1 4.14649e-08 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6557 | 1.6557 | 1.6557 | 0.0 | 84.13 Neigh | 0.074132 | 0.074132 | 0.074132 | 0.0 | 3.77 Comm | 0.082461 | 0.082461 | 0.082461 | 0.0 | 4.19 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.1546 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 76086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76086 -388.81859 -388.81859 -341.34955 -285.95367 -151.37957 -586.71541 -388.81859 0 76100 -388.82615 -388.82615 -19.24742 -85.55167 -51.410999 79.22041 -388.82615 0 76200 -388.82888 -388.82888 5.0263862 2.0026627 7.3164572 5.7600386 -388.82888 0 76300 -388.82891 -388.82891 2.1248693 -1.1931939 4.7442172 2.8235845 -388.82891 0 76400 -388.82891 -388.82891 1.2200416 1.5289246 -0.037367338 2.1685676 -388.82891 0 76500 -388.82891 -388.82891 0.25255649 0.26856514 0.35467384 0.13443048 -388.82891 0 76600 -388.82891 -388.82891 0.81349891 0.3821359 0.95352402 1.1048368 -388.82891 0 76700 -388.82891 -388.82891 0.18812537 0.15519179 0.19965783 0.2095265 -388.82891 0 76800 -388.82892 -388.82892 -0.041953424 -0.2947247 -0.0096012236 0.17846565 -388.82892 0 76812 -388.82892 -388.82892 -0.061076733 -0.096761912 -0.047744754 -0.038723531 -388.82892 0 Loop time of 1.37951 on 1 procs for 726 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.818589366 -388.828915022 -388.828915022 Force two-norm initial, final = 0.839513 0.000150438 Force max component initial, final = 0.6996 0.000115278 Final line search alpha, max atom move = 1 0.000115278 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 76.17 Neigh | 0.086534 | 0.086534 | 0.086534 | 0.0 | 6.27 Comm | 0.091407 | 0.091407 | 0.091407 | 0.0 | 6.63 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.10 Other | | 0.1494 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 76812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76812 -388.92718 -388.92718 -346.98436 -199.12263 -91.969924 -749.86052 -388.92718 0 76900 -388.94019 -388.94019 -3.2603017 -7.3733586 -1.3166377 -1.0909087 -388.94019 0 77000 -388.94058 -388.94058 -1.9142727 -1.5493671 -1.7832826 -2.4101684 -388.94058 0 77100 -388.94059 -388.94059 -0.26974642 0.15959705 -0.96737643 -0.0014598795 -388.94059 0 77200 -388.94059 -388.94059 -0.068935366 -0.2456008 0.24036873 -0.20157403 -388.94059 0 77300 -388.94059 -388.94059 -0.081842754 -0.24773603 -0.053216652 0.055424425 -388.94059 0 77321 -388.94059 -388.94059 0.054641012 0.058770273 0.053390701 0.051762062 -388.94059 0 Loop time of 1.05793 on 1 procs for 509 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927184915 -388.940588419 -388.940588419 Force two-norm initial, final = 0.969635 0.000131564 Force max component initial, final = 0.893385 6.99325e-05 Final line search alpha, max atom move = 1 6.99325e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7656 | 0.7656 | 0.7656 | 0.0 | 72.37 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 9.47 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.58 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.1641 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 132 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77321 -389.05639 -389.05639 -417.64879 -271.87049 -133.58601 -847.48986 -389.05639 0 77400 -389.06899 -389.06899 -15.853092 -12.163829 -13.471021 -21.924427 -389.06899 0 77500 -389.06925 -389.06925 -3.2917923 -4.6154587 -5.1308456 -0.12907268 -389.06925 0 77600 -389.06928 -389.06928 1.2722229 1.1525512 1.1451789 1.5189387 -389.06928 0 77700 -389.06928 -389.06928 -0.11553477 -0.092047844 -0.14707345 -0.10748302 -389.06928 0 77800 -389.06928 -389.06928 -0.00065732597 -0.00074081459 -0.00061176523 -0.00061939811 -389.06928 0 77900 -389.06928 -389.06928 -4.0559822e-05 -0.00036088731 0.00025458362 -1.5375772e-05 -389.06928 0 78000 -389.06928 -389.06928 -2.2936641e-06 -4.5243853e-06 -5.3287212e-07 -1.8237348e-06 -389.06928 0 78100 -389.06928 -389.06928 -6.7198553e-08 5.4379144e-08 -3.8137127e-07 1.2539646e-07 -389.06928 0 78200 -389.06928 -389.06928 -1.2499152e-08 -1.142242e-08 -2.0069075e-08 -6.0059598e-09 -389.06928 0 78242 -389.06928 -389.06928 6.1100381e-10 1.261111e-08 5.0098605e-09 -1.5787959e-08 -389.06928 0 Loop time of 1.54538 on 1 procs for 921 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056392896 -389.069280093 -389.069280093 Force two-norm initial, final = 1.11522 2.52182e-11 Force max component initial, final = 1.00867 1.87934e-11 Final line search alpha, max atom move = 1 1.87934e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 78.21 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 6.56 Comm | 0.081734 | 0.081734 | 0.081734 | 0.0 | 5.29 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1526 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78242 -389.19819 -389.19819 -359.26322 -203.10497 -121.07756 -753.60713 -389.19819 0 78300 -389.20754 -389.20754 -32.356555 -9.5028425 -9.0837063 -78.483118 -389.20754 0 78400 -389.20781 -389.20781 -2.0261842 -0.74137406 -2.800792 -2.5363865 -389.20781 0 78500 -389.20782 -389.20782 -0.098311163 -0.13807076 -0.53114409 0.37428137 -389.20782 0 78600 -389.20782 -389.20782 -0.04125987 -0.076384134 0.012956328 -0.060351803 -389.20782 0 78676 -389.20782 -389.20782 -0.042464984 -0.042925627 -0.033143581 -0.051325743 -389.20782 0 Loop time of 0.870946 on 1 procs for 434 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198188144 -389.207818218 -389.207818218 Force two-norm initial, final = 0.988894 0.000106765 Force max component initial, final = 0.896099 6.10372e-05 Final line search alpha, max atom move = 1 6.10372e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65772 | 0.65772 | 0.65772 | 0.0 | 75.52 Neigh | 0.11945 | 0.11945 | 0.11945 | 0.0 | 13.72 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 1.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.05 Other | | 0.0811 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 78676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78676 -389.3354 -389.3354 -231.87592 -34.044673 -44.254887 -617.3282 -389.3354 0 78700 -389.34161 -389.34161 0.46855547 6.1674836 10.74313 -15.504947 -389.34161 0 78800 -389.34224 -389.34224 10.235742 31.429189 -1.1451785 0.42321664 -389.34224 0 78900 -389.34225 -389.34225 0.23042547 0.27707907 0.33868096 0.075516374 -389.34225 0 79000 -389.34225 -389.34225 0.3065141 -0.0080284041 0.64421549 0.28335522 -389.34225 0 79100 -389.34225 -389.34225 -0.17500265 -0.19516241 -0.16079589 -0.16904965 -389.34225 0 79200 -389.34225 -389.34225 -0.045137104 -0.054296097 -0.028701051 -0.052414163 -389.34225 0 79300 -389.34225 -389.34225 -0.032836649 -0.12594582 0.030379962 -0.0029440941 -389.34225 0 79400 -389.34225 -389.34225 -4.9147905e-05 0.000352083 0.00066217442 -0.0011617011 -389.34225 0 79500 -389.34225 -389.34225 0.0014151223 0.0055858011 0.0030244563 -0.0043648906 -389.34225 0 79600 -389.34225 -389.34225 -6.5664912e-05 -6.9718058e-05 -6.5551936e-05 -6.1724741e-05 -389.34225 0 79700 -389.34225 -389.34225 1.3399602e-06 1.2570406e-06 8.6166061e-07 1.9011792e-06 -389.34225 0 79800 -389.34225 -389.34225 5.1538564e-08 6.182525e-08 5.5423895e-08 3.7366546e-08 -389.34225 0 79824 -389.34225 -389.34225 5.2441204e-09 6.2763599e-09 4.0699755e-10 9.0490037e-09 -389.34225 0 Loop time of 2.1457 on 1 procs for 1148 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335404464 -389.342249045 -389.342249045 Force two-norm initial, final = 0.785701 1.6577e-11 Force max component initial, final = 0.733574 1.07557e-11 Final line search alpha, max atom move = 1 1.07557e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 79.97 Neigh | 0.10799 | 0.10799 | 0.10799 | 0.0 | 5.03 Comm | 0.040302 | 0.040302 | 0.040302 | 0.0 | 1.88 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.02462 | 0.02462 | 0.02462 | 0.0 | 1.15 Other | | 0.2566 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 79824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79824 -389.45631 -389.45631 -126.66955 84.94836 2.3421364 -467.29915 -389.45631 0 79900 -389.4607 -389.4607 4.5011119 1.9674602 2.4169454 9.1189301 -389.4607 0 80000 -389.46077 -389.46077 0.39319299 0.21698463 0.63159185 0.3310025 -389.46077 0 80100 -389.46077 -389.46077 0.64209753 0.80801164 -0.43102703 1.549308 -389.46077 0 80200 -389.46077 -389.46077 -0.52921595 -0.1205182 -0.88313622 -0.58399341 -389.46077 0 80300 -389.46077 -389.46077 -0.0024097368 -0.40992873 -0.057446093 0.46014561 -389.46077 0 80400 -389.46077 -389.46077 0.00070328544 0.00053557481 0.00048917491 0.0010851066 -389.46077 0 80500 -389.46077 -389.46077 0.0006804183 0.00091281583 0.00067816523 0.00045027383 -389.46077 0 80600 -389.46077 -389.46077 2.857682e-07 2.4225447e-07 3.1543413e-07 2.99616e-07 -389.46077 0 80700 -389.46077 -389.46077 -1.2946348e-08 -1.3538414e-08 -6.6867135e-09 -1.8613916e-08 -389.46077 0 80794 -389.46077 -389.46077 -1.4362958e-08 -2.6576939e-08 1.7571802e-09 -1.8269116e-08 -389.46077 0 Loop time of 1.41699 on 1 procs for 970 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456312651 -389.460770768 -389.460770768 Force two-norm initial, final = 0.607188 3.84336e-11 Force max component initial, final = 0.555059 3.15494e-11 Final line search alpha, max atom move = 1 3.15494e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 79.41 Neigh | 0.095591 | 0.095591 | 0.095591 | 0.0 | 6.75 Comm | 0.052969 | 0.052969 | 0.052969 | 0.0 | 3.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1422 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 80 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 : 80794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80794 -389.55137 -389.55137 -99.201527 94.902087 21.894072 -414.40074 -389.55137 0 80800 -389.5533 -389.5533 63.011519 77.347139 75.359636 36.327782 -389.5533 0 80900 -389.55396 -389.55396 -1.3447432 -1.1928055 -2.8853957 0.043971677 -389.55396 0 81000 -389.55397 -389.55397 -0.84259183 -1.4783552 -0.72812088 -0.32129946 -389.55397 0 81100 -389.55397 -389.55397 -1.3000112 0.2164323 -1.3505341 -2.7659319 -389.55397 0 81200 -389.55397 -389.55397 0.33518858 0.44683344 0.28464223 0.27409006 -389.55397 0 81300 -389.55397 -389.55397 0.017886933 -0.079306763 0.074833823 0.058133737 -389.55397 0 81400 -389.55397 -389.55397 0.00026088359 0.00018666123 0.00033568689 0.00026030263 -389.55397 0 81500 -389.55397 -389.55397 0.00031570782 0.00033208339 0.00033570717 0.00027933289 -389.55397 0 81558 -389.55397 -389.55397 7.3133197e-06 1.0951625e-05 4.7413897e-06 6.2469443e-06 -389.55397 0 Loop time of 1.38242 on 1 procs for 764 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551371743 -389.553974347 -389.553974347 Force two-norm initial, final = 0.533228 1.75118e-08 Force max component initial, final = 0.492101 1.29992e-08 Final line search alpha, max atom move = 1 1.29992e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 80.55 Neigh | 0.077312 | 0.077312 | 0.077312 | 0.0 | 5.59 Comm | 0.040872 | 0.040872 | 0.040872 | 0.0 | 2.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.1498 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 81558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81558 -389.61405 -389.61405 -112.43496 0.98897831 32.275567 -370.56944 -389.61405 0 81600 -389.61547 -389.61547 7.4762906 9.9620509 5.6978452 6.7689758 -389.61547 0 81700 -389.61553 -389.61553 0.5078521 0.20883576 0.25921178 1.0555088 -389.61553 0 81800 -389.61553 -389.61553 0.89766025 0.99516193 0.79776634 0.90005247 -389.61553 0 81900 -389.61553 -389.61553 0.0035930259 0.0022480551 -0.0013974587 0.0099284814 -389.61553 0 82000 -389.61553 -389.61553 -0.00025989647 -0.00024809107 -0.00022000978 -0.00031158858 -389.61553 0 82100 -389.61553 -389.61553 -9.2653793e-08 -8.5987109e-08 -1.007244e-07 -9.1249866e-08 -389.61553 0 82200 -389.61553 -389.61553 -3.0370001e-08 -1.9791969e-08 -2.268402e-08 -4.8634012e-08 -389.61553 0 82256 -389.61553 -389.61553 1.5311172e-09 1.9312226e-10 3.7245213e-09 6.7570798e-10 -389.61553 0 Loop time of 1.18598 on 1 procs for 698 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614049895 -389.615526671 -389.615526671 Force two-norm initial, final = 0.455027 5.71559e-12 Force max component initial, final = 0.439993 4.42114e-12 Final line search alpha, max atom move = 1 4.42114e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99939 | 0.99939 | 0.99939 | 0.0 | 84.27 Neigh | 0.038412 | 0.038412 | 0.038412 | 0.0 | 3.24 Comm | 0.045715 | 0.045715 | 0.045715 | 0.0 | 3.85 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.1017 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 70 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 : 82256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82256 -389.64702 -389.64702 -48.551712 -41.782807 45.273098 -149.14542 -389.64702 0 82300 -389.64722 -389.64722 3.5045697 3.3079256 3.9799117 3.2258719 -389.64722 0 82400 -389.64723 -389.64723 0.59046954 0.31617642 0.015575007 1.4396572 -389.64723 0 82500 -389.64723 -389.64723 0.32837376 0.224529 0.6165921 0.14400018 -389.64723 0 82600 -389.64723 -389.64723 0.13799798 0.012930716 0.018462305 0.38260092 -389.64723 0 82700 -389.64723 -389.64723 -0.0075342595 -0.020021442 -0.0041555774 0.0015742406 -389.64723 0 82782 -389.64723 -389.64723 -2.57588e-05 0.00064796237 -0.00079693832 7.1699543e-05 -389.64723 0 Loop time of 1.12933 on 1 procs for 526 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.647018047 -389.6472342 -389.6472342 Force two-norm initial, final = 0.195648 1.57061e-06 Force max component initial, final = 0.177059 9.45929e-07 Final line search alpha, max atom move = 1 9.45929e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88184 | 0.88184 | 0.88184 | 0.0 | 78.08 Neigh | 0.084345 | 0.084345 | 0.084345 | 0.0 | 7.47 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 3.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.1255 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 82782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82782 -389.6542 -389.6542 -6.8990789 -55.423095 61.144627 -26.418769 -389.6542 0 82800 -389.65421 -389.65421 1.7486064 1.3021951 0.99581283 2.9478112 -389.65421 0 82900 -389.65421 -389.65421 -0.014876231 0.32452021 -0.18732752 -0.18182139 -389.65421 0 83000 -389.65421 -389.65421 -0.47876943 -0.32866679 -0.55359751 -0.55404401 -389.65421 0 83100 -389.65421 -389.65421 -0.16816823 -0.2236805 -0.17448731 -0.10633687 -389.65421 0 83200 -389.65421 -389.65421 -0.029436011 -0.020715127 -0.028314061 -0.039278847 -389.65421 0 83300 -389.65421 -389.65421 2.3263227e-06 -6.9387728e-05 0.00014770499 -7.1338298e-05 -389.65421 0 83400 -389.65421 -389.65421 2.7555983e-07 3.8556444e-07 3.3836752e-07 1.0274753e-07 -389.65421 0 83500 -389.65421 -389.65421 -2.6407623e-09 -3.6451856e-08 8.5996985e-09 1.992987e-08 -389.65421 0 83600 -389.65421 -389.65421 1.5583232e-10 2.3199706e-10 9.7912972e-10 -7.436298e-10 -389.65421 0 83624 -389.65421 -389.65421 -3.877955e-08 -4.5865661e-08 -2.0010362e-08 -5.0462626e-08 -389.65421 0 Loop time of 1.68944 on 1 procs for 842 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654199154 -389.654210588 -389.654210588 Force two-norm initial, final = 0.103021 8.46806e-11 Force max component initial, final = 0.0725834 5.99043e-11 Final line search alpha, max atom move = 1 5.99043e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 85.85 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 1.34 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 3.11 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.05 Other | | 0.1627 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83624 -389.64361 -389.64361 12.508991 4.1424716 -8.3653054 41.749806 -389.64361 0 83700 -389.64362 -389.64362 -0.081920675 -0.34488486 -0.17710976 0.27623259 -389.64362 0 83800 -389.64362 -389.64362 0.12273675 0.14179094 0.10364294 0.12277638 -389.64362 0 83900 -389.64362 -389.64362 -0.0010345813 -9.3828103e-06 -0.0020308989 -0.0010634622 -389.64362 0 83926 -389.64362 -389.64362 -4.4338981e-06 1.2758103e-05 -2.7983458e-05 1.9236613e-06 -389.64362 0 Loop time of 0.423324 on 1 procs for 302 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 = -389.643605796 -389.64362058 -389.64362058 Force two-norm initial, final = 0.0517303 3.01974e-07 Force max component initial, final = 0.0495598 5.9132e-08 Final line search alpha, max atom move = 1 5.9132e-08 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35384 | 0.35384 | 0.35384 | 0.0 | 83.59 Neigh | 0.025844 | 0.025844 | 0.025844 | 0.0 | 6.10 Comm | 0.007302 | 0.007302 | 0.007302 | 0.0 | 1.72 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.07 Other | | 0.03596 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 83926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83926 -389.62834 -389.62834 22.568766 -72.930058 72.610438 68.025918 -389.62834 0 84000 -389.62839 -389.62839 -0.4952513 -0.2353524 -1.0069854 -0.24341607 -389.62839 0 84100 -389.62839 -389.62839 -0.43139274 -0.21015473 -0.33222539 -0.75179809 -389.62839 0 84200 -389.62839 -389.62839 -0.34167557 -0.098242303 -0.37184121 -0.55494321 -389.62839 0 84300 -389.62839 -389.62839 -0.2905688 -0.24623575 -0.35397224 -0.27149841 -389.62839 0 84400 -389.62839 -389.62839 -0.0018424942 -0.00022231192 -0.0057051916 0.00040002089 -389.62839 0 84500 -389.62839 -389.62839 -6.0234119e-06 3.2033123e-08 1.0052531e-05 -2.81548e-05 -389.62839 0 84600 -389.62839 -389.62839 -6.6331486e-07 -8.8889182e-07 -6.7962164e-07 -4.2143111e-07 -389.62839 0 84700 -389.62839 -389.62839 -1.3575908e-08 -4.8029369e-08 1.7224424e-08 -9.9227801e-09 -389.62839 0 84721 -389.62839 -389.62839 2.1063718e-09 -7.2036238e-10 1.1961378e-09 5.8433399e-09 -389.62839 0 Loop time of 1.37858 on 1 procs for 795 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628342748 -389.628393682 -389.628393682 Force two-norm initial, final = 0.147552 1.92598e-11 Force max component initial, final = 0.0865743 6.93626e-12 Final line search alpha, max atom move = 1 6.93626e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 84.86 Neigh | 0.0079851 | 0.0079851 | 0.0079851 | 0.0 | 0.58 Comm | 0.038952 | 0.038952 | 0.038952 | 0.0 | 2.83 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1609 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 84721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84721 -389.60073 -389.60073 29.857015 -119.50934 67.196749 141.88363 -389.60073 0 84800 -389.6009 -389.6009 -0.40292265 -0.24633659 -0.84564556 -0.11678579 -389.6009 0 84900 -389.60091 -389.60091 0.033322828 0.10365786 0.029869806 -0.033559179 -389.60091 0 85000 -389.60091 -389.60091 0.023304817 0.034302479 0.028748346 0.0068636267 -389.60091 0 85039 -389.60091 -389.60091 -0.0085576265 -0.038679838 -0.0167443 0.029751259 -389.60091 0 Loop time of 0.486856 on 1 procs for 318 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600725787 -389.600905404 -389.600905404 Force two-norm initial, final = 0.236866 9.26742e-05 Force max component initial, final = 0.168433 4.59278e-05 Final line search alpha, max atom move = 1 4.59278e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42432 | 0.42432 | 0.42432 | 0.0 | 87.16 Neigh | 0.029596 | 0.029596 | 0.029596 | 0.0 | 6.08 Comm | 0.0082364 | 0.0082364 | 0.0082364 | 0.0 | 1.69 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.06 Other | | 0.02433 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85039 -389.56689 -389.56689 3.4850091 -201.54299 41.375803 170.62221 -389.56689 0 85100 -389.56712 -389.56712 4.0498979 16.791002 1.2842907 -5.925599 -389.56712 0 85200 -389.56713 -389.56713 0.16979752 -0.50184366 0.88732355 0.12391266 -389.56713 0 85300 -389.56713 -389.56713 -0.046603933 0.0048414911 -0.092779343 -0.051873947 -389.56713 0 85400 -389.56713 -389.56713 0.065189087 0.057275024 0.068359038 0.069933199 -389.56713 0 85500 -389.56713 -389.56713 0.0001715832 -0.0020178292 -0.0016309381 0.0041635169 -389.56713 0 85600 -389.56713 -389.56713 2.2475569e-05 1.263431e-05 1.3629835e-05 4.1162561e-05 -389.56713 0 85648 -389.56713 -389.56713 2.7971611e-08 -5.3358904e-09 -1.786449e-06 1.8756997e-06 -389.56713 0 Loop time of 1.06855 on 1 procs for 609 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566885525 -389.567125615 -389.567125615 Force two-norm initial, final = 0.319478 3.44479e-09 Force max component initial, final = 0.239266 2.22629e-09 Final line search alpha, max atom move = 1 2.22629e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91245 | 0.91245 | 0.91245 | 0.0 | 85.39 Neigh | 0.0094037 | 0.0094037 | 0.0094037 | 0.0 | 0.88 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 3.66 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.013549 | 0.013549 | 0.013549 | 0.0 | 1.27 Other | | 0.09389 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 85648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85648 -389.53122 -389.53122 -32.982344 -240.61413 -6.5066518 148.17375 -389.53122 0 85700 -389.53142 -389.53142 -0.49044959 -0.09158976 -0.85769598 -0.52206303 -389.53142 0 85800 -389.53142 -389.53142 -0.40088364 -0.27523411 -0.2332548 -0.69416201 -389.53142 0 85900 -389.53142 -389.53142 -0.29081351 -0.18494058 -0.10624282 -0.58125712 -389.53142 0 86000 -389.53142 -389.53142 -0.052939443 0.25714908 -0.247291 -0.16867641 -389.53142 0 86100 -389.53142 -389.53142 0.014204245 0.039438554 0.018526526 -0.015352345 -389.53142 0 86124 -389.53142 -389.53142 0.0030478758 0.0045104632 0.0036291816 0.0010039825 -389.53142 0 Loop time of 0.876731 on 1 procs for 476 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531222017 -389.531423696 -389.531423696 Force two-norm initial, final = 0.336806 7.69685e-06 Force max component initial, final = 0.285652 5.35613e-06 Final line search alpha, max atom move = 1 5.35613e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72718 | 0.72718 | 0.72718 | 0.0 | 82.94 Neigh | 0.0061498 | 0.0061498 | 0.0061498 | 0.0 | 0.70 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 3.56 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.1117 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 86124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86124 -389.49613 -389.49613 -45.454532 -163.31158 -56.110445 83.058425 -389.49613 0 86200 -389.49622 -389.49622 -0.066123515 -1.9391743 2.0355062 -0.29470247 -389.49622 0 86300 -389.49622 -389.49622 0.084385046 0.34045787 -0.14545885 0.058156123 -389.49622 0 86400 -389.49622 -389.49622 -0.15520483 -0.024100225 -0.39649167 -0.045022584 -389.49622 0 86500 -389.49622 -389.49622 -0.0087346559 -0.015163483 -0.0072183867 -0.0038220975 -389.49622 0 86600 -389.49622 -389.49622 -0.002864115 -0.0033697614 -0.0028676462 -0.0023549374 -389.49622 0 86700 -389.49622 -389.49622 7.2887352e-05 -0.00014847171 3.9520178e-05 0.00032761358 -389.49622 0 86760 -389.49622 -389.49622 -8.6837435e-08 -0.00017336654 6.5676609e-05 0.00010742942 -389.49622 0 Loop time of 1.00881 on 1 procs for 636 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496133787 -389.49622468 -389.49622468 Force two-norm initial, final = 0.228694 2.62731e-07 Force max component initial, final = 0.193876 2.05839e-07 Final line search alpha, max atom move = 1 2.05839e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88543 | 0.88543 | 0.88543 | 0.0 | 87.77 Neigh | 0.0032592 | 0.0032592 | 0.0032592 | 0.0 | 0.32 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 3.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.012849 | 0.012849 | 0.012849 | 0.0 | 1.27 Other | | 0.07688 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 86760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86760 -389.46619 -389.46619 33.407188 33.459471 -52.158829 118.92092 -389.46619 0 86800 -389.46632 -389.46632 -5.5083188 -5.1850524 -3.2186629 -8.1212409 -389.46632 0 86900 -389.46633 -389.46633 0.13144477 0.20165234 -0.019920368 0.21260232 -389.46633 0 87000 -389.46633 -389.46633 0.20716901 0.12165676 0.17418817 0.32566209 -389.46633 0 87100 -389.46633 -389.46633 0.10281154 -0.077078385 0.34010245 0.045410543 -389.46633 0 87200 -389.46633 -389.46633 -0.00096459053 0.0096524955 -0.0037323601 -0.0088139071 -389.46633 0 87300 -389.46633 -389.46633 -0.0007088304 -0.0010744716 -0.00017467018 -0.00087734938 -389.46633 0 87400 -389.46633 -389.46633 -1.0547305e-05 -5.254304e-06 -3.8796515e-05 1.2408905e-05 -389.46633 0 87500 -389.46633 -389.46633 -5.7483796e-08 -7.6023719e-09 -8.7529087e-08 -7.731993e-08 -389.46633 0 87600 -389.46633 -389.46633 -1.3003487e-08 -4.4331442e-08 1.0052521e-08 -4.7315402e-09 -389.46633 0 87622 -389.46633 -389.46633 4.8336088e-08 1.4440558e-08 7.3714965e-08 5.6852741e-08 -389.46633 0 Loop time of 1.1112 on 1 procs for 862 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466191537 -389.466330708 -389.466330708 Force two-norm initial, final = 0.162323 1.12163e-10 Force max component initial, final = 0.141172 8.75254e-11 Final line search alpha, max atom move = 1 8.75254e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.848 | 0.848 | 0.848 | 0.0 | 76.31 Neigh | 0.0060117 | 0.0060117 | 0.0060117 | 0.0 | 0.54 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 4.08 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.2108 | | | 18.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87622 -389.44621 -389.44621 91.000779 171.98673 -40.004205 141.01981 -389.44621 0 87700 -389.44638 -389.44638 7.1013527 -1.3464318 13.142164 9.5083256 -389.44638 0 87800 -389.44638 -389.44638 0.1261613 -0.046943021 0.56179089 -0.13636395 -389.44638 0 87900 -389.44639 -389.44639 -0.065202155 -0.07426331 -0.0651139 -0.056229256 -389.44639 0 88000 -389.44639 -389.44639 0.0001744101 0.00014887022 0.00015871905 0.00021564103 -389.44639 0 88100 -389.44639 -389.44639 4.7457838e-05 2.8819295e-05 5.409366e-05 5.9460559e-05 -389.44639 0 88200 -389.44639 -389.44639 -3.418498e-08 -3.7417929e-08 -3.2309402e-08 -3.282761e-08 -389.44639 0 88300 -389.44639 -389.44639 -1.1437296e-08 -8.0928213e-09 -1.617259e-08 -1.0046476e-08 -389.44639 0 88342 -389.44639 -389.44639 7.1853021e-10 9.9012504e-10 1.4801938e-10 1.0174462e-09 -389.44639 0 Loop time of 1.0685 on 1 procs for 720 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44620936 -389.446385039 -389.446385039 Force two-norm initial, final = 0.270057 3.64609e-12 Force max component initial, final = 0.20418 1.20791e-12 Final line search alpha, max atom move = 1 1.20791e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94251 | 0.94251 | 0.94251 | 0.0 | 88.21 Neigh | 0.014247 | 0.014247 | 0.014247 | 0.0 | 1.33 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 4.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.07 Other | | 0.06414 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 88342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88342 -389.43211 -389.43211 22.290037 -6.2484073 -32.180431 105.29895 -389.43211 0 88400 -389.43217 -389.43217 -0.80237151 -1.160282 -1.5241371 0.27730457 -389.43217 0 88500 -389.43217 -389.43217 0.54743613 0.62689342 0.43614242 0.57927255 -389.43217 0 88600 -389.43217 -389.43217 -0.033681903 -0.20647348 0.1141959 -0.0087681307 -389.43217 0 88700 -389.43217 -389.43217 0.29299458 0.34151626 0.28557488 0.2518926 -389.43217 0 88800 -389.43217 -389.43217 0.00042592527 0.001752827 -0.0011432203 0.00066816905 -389.43217 0 88879 -389.43217 -389.43217 -2.0469959e-05 -0.00021457794 6.8611307e-05 8.4556758e-05 -389.43217 0 Loop time of 0.818362 on 1 procs for 537 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432105972 -389.432168867 -389.432168867 Force two-norm initial, final = 0.131683 7.62906e-07 Force max component initial, final = 0.125025 2.54788e-07 Final line search alpha, max atom move = 1 2.54788e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.724 | 0.724 | 0.724 | 0.0 | 88.47 Neigh | 0.010812 | 0.010812 | 0.010812 | 0.0 | 1.32 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 3.43 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.06 Other | | 0.0549 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 88879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88879 -389.41813 -389.41813 40.219661 -0.073752342 1.375851 119.35689 -389.41813 0 88900 -389.41819 -389.41819 5.4142434 16.285889 11.079689 -11.122847 -389.41819 0 89000 -389.4182 -389.4182 -0.028598636 -0.088407252 0.11328451 -0.11067317 -389.4182 0 89100 -389.4182 -389.4182 0.0513687 0.25382711 -0.033133007 -0.066588006 -389.4182 0 89200 -389.4182 -389.4182 -0.11974385 -0.1067088 -0.12167684 -0.1308459 -389.4182 0 89300 -389.4182 -389.4182 -0.00014461607 0.0004685001 -0.003238125 0.0023357767 -389.4182 0 89400 -389.4182 -389.4182 -2.7225118e-06 -3.037722e-07 1.4825359e-06 -9.3462992e-06 -389.4182 0 89500 -389.4182 -389.4182 8.7082503e-08 9.36916e-08 7.4828342e-08 9.2727566e-08 -389.4182 0 89600 -389.4182 -389.4182 3.9047376e-09 1.5251044e-09 5.4000244e-09 4.7890839e-09 -389.4182 0 89609 -389.4182 -389.4182 -1.65456e-08 -3.5014548e-08 -1.1799186e-08 -2.8230651e-09 -389.4182 0 Loop time of 1.59725 on 1 procs for 730 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418126595 -389.418203855 -389.418203855 Force two-norm initial, final = 0.142601 4.4216e-11 Force max component initial, final = 0.141722 4.15787e-11 Final line search alpha, max atom move = 1 4.15787e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 88.44 Neigh | 0.027009 | 0.027009 | 0.027009 | 0.0 | 1.69 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 1.68 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1298 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89609 -389.40953 -389.40953 -27.730765 -177.3402 11.359731 82.788178 -389.40953 0 89700 -389.4096 -389.4096 -1.5993828 -1.2823978 -2.6899519 -0.82579867 -389.4096 0 89800 -389.4096 -389.4096 -0.23825942 0.030994906 -0.55040078 -0.1953724 -389.4096 0 89900 -389.4096 -389.4096 -0.2975518 0.031842116 -0.30053213 -0.62396539 -389.4096 0 90000 -389.4096 -389.4096 -0.066566399 -0.077068278 -0.06641952 -0.056211399 -389.4096 0 90100 -389.4096 -389.4096 -0.010171346 -0.011030873 -0.0094599655 -0.0100232 -389.4096 0 90200 -389.4096 -389.4096 -1.2771772e-05 -2.0880997e-05 -1.3784088e-05 -3.6502315e-06 -389.4096 0 90300 -389.4096 -389.4096 -3.6957568e-08 3.2348027e-07 -2.1238969e-07 -2.2196328e-07 -389.4096 0 90400 -389.4096 -389.4096 -6.2497123e-08 -7.0798598e-08 -2.988258e-08 -8.6810192e-08 -389.4096 0 90500 -389.4096 -389.4096 -2.6470095e-09 8.4917333e-11 -5.0674695e-09 -2.9584763e-09 -389.4096 0 90541 -389.4096 -389.4096 5.2149619e-10 6.8437299e-10 2.8762558e-09 -1.9961402e-09 -389.4096 0 Loop time of 1.73697 on 1 procs for 932 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409534244 -389.409598212 -389.409598212 Force two-norm initial, final = 0.233213 7.30319e-12 Force max component initial, final = 0.210583 3.41515e-12 Final line search alpha, max atom move = 1 3.41515e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4333 | 1.4333 | 1.4333 | 0.0 | 82.52 Neigh | 0.025242 | 0.025242 | 0.025242 | 0.0 | 1.45 Comm | 0.062636 | 0.062636 | 0.062636 | 0.0 | 3.61 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.2146 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90541 -389.41107 -389.41107 11.567912 -80.501736 23.191614 92.013859 -389.41107 0 90600 -389.41113 -389.41113 -0.043509335 -0.2890905 -0.084785427 0.24334792 -389.41113 0 90676 -389.41113 -389.41113 0.041685142 0.054628374 0.065695829 0.0047312237 -389.41113 0 Loop time of 0.216516 on 1 procs for 135 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411073567 -389.411130448 -389.411130448 Force two-norm initial, final = 0.148784 0.000154171 Force max component initial, final = 0.109259 7.80085e-05 Final line search alpha, max atom move = 1 7.80085e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13998 | 0.13998 | 0.13998 | 0.0 | 64.65 Neigh | 0.037219 | 0.037219 | 0.037219 | 0.0 | 17.19 Comm | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 1.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.07 Other | | 0.03549 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90676 -389.41892 -389.41892 101.35081 118.80021 33.681741 151.57049 -389.41892 0 90700 -389.41901 -389.41901 -18.8407 -25.097704 -17.881398 -13.542999 -389.41901 0 90800 -389.41905 -389.41905 6.546854 10.605554 6.013896 3.0211119 -389.41905 0 90900 -389.41905 -389.41905 0.37327494 0.80453245 0.25977615 0.055516227 -389.41905 0 91000 -389.41905 -389.41905 -0.0036338337 -0.021763489 0.038148616 -0.027286627 -389.41905 0 91100 -389.41905 -389.41905 1.2093508e-05 2.2551179e-05 1.2221692e-05 1.5076536e-06 -389.41905 0 91200 -389.41905 -389.41905 5.6996113e-08 3.6772765e-09 1.0792005e-07 5.9391016e-08 -389.41905 0 91239 -389.41905 -389.41905 -1.7048098e-08 -3.4022753e-08 -6.6954534e-08 4.9832994e-08 -389.41905 0 Loop time of 0.900125 on 1 procs for 563 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418924645 -389.419048176 -389.419048176 Force two-norm initial, final = 0.232854 1.84334e-10 Force max component initial, final = 0.179982 7.95216e-11 Final line search alpha, max atom move = 1 7.95216e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7229 | 0.7229 | 0.7229 | 0.0 | 80.31 Neigh | 0.043002 | 0.043002 | 0.043002 | 0.0 | 4.78 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 3.37 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.1032 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 91239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91239 -389.42953 -389.42953 159.40873 220.98447 32.254734 224.98697 -389.42953 0 91300 -389.42985 -389.42985 -5.3991837 -5.1700801 -6.707143 -4.3203278 -389.42985 0 91400 -389.42987 -389.42987 0.18152635 -0.62274249 0.6007878 0.56653374 -389.42987 0 91500 -389.42987 -389.42987 0.2837692 0.31405554 0.14818245 0.38906961 -389.42987 0 91600 -389.42987 -389.42987 -0.023655665 0.0018687346 0.013571363 -0.086407093 -389.42987 0 91700 -389.42987 -389.42987 0.032284558 0.093878595 -0.034055353 0.037030433 -389.42987 0 91800 -389.42987 -389.42987 0.0066262993 0.0076725822 0.0056436011 0.0065627147 -389.42987 0 91875 -389.42987 -389.42987 -0.00023517795 -0.00027374336 -0.00020254621 -0.00022924427 -389.42987 0 Loop time of 1.14466 on 1 procs for 636 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429532483 -389.429871156 -389.429871156 Force two-norm initial, final = 0.377583 4.9259e-07 Force max component initial, final = 0.267197 3.25118e-07 Final line search alpha, max atom move = 1 3.25118e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94261 | 0.94261 | 0.94261 | 0.0 | 82.35 Neigh | 0.0666 | 0.0666 | 0.0666 | 0.0 | 5.82 Comm | 0.051298 | 0.051298 | 0.051298 | 0.0 | 4.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.08339 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 91875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91875 -389.44187 -389.44187 160.59213 180.02844 20.262881 281.48507 -389.44187 0 91900 -389.44228 -389.44228 -93.218564 -99.724832 -101.40148 -78.529377 -389.44228 0 92000 -389.44244 -389.44244 -1.2351484 -1.7261333 -0.65225932 -1.3270525 -389.44244 0 92100 -389.44245 -389.44245 -0.0011565849 -0.050487655 -0.12672632 0.17374422 -389.44245 0 92200 -389.44245 -389.44245 0.00075550704 0.010631618 -0.002870577 -0.0054945198 -389.44245 0 92291 -389.44245 -389.44245 -0.00066990827 -0.00072750475 -0.00068453378 -0.00059768626 -389.44245 0 Loop time of 0.832675 on 1 procs for 416 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441869767 -389.442449924 -389.442449924 Force two-norm initial, final = 0.399166 2.34882e-06 Force max component initial, final = 0.334373 8.6434e-07 Final line search alpha, max atom move = 1 8.6434e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57606 | 0.57606 | 0.57606 | 0.0 | 69.18 Neigh | 0.10885 | 0.10885 | 0.10885 | 0.0 | 13.07 Comm | 0.011298 | 0.011298 | 0.011298 | 0.0 | 1.36 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.136 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 81 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 : 92291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92291 -389.4541 -389.4541 160.67326 114.96512 20.089353 346.96532 -389.4541 0 92300 -389.4545 -389.4545 18.036884 28.584894 44.613545 -19.087788 -389.4545 0 92400 -389.45501 -389.45501 -2.8689098 1.3945309 -2.4587601 -7.5425002 -389.45501 0 92500 -389.45504 -389.45504 0.16366617 0.064945335 0.14870115 0.27735204 -389.45504 0 92600 -389.45504 -389.45504 0.0026883673 -0.029026902 0.031660656 0.005431348 -389.45504 0 92700 -389.45504 -389.45504 -0.0058150511 -0.0033022477 -0.011630533 -0.0025123729 -389.45504 0 92800 -389.45504 -389.45504 -0.00016666659 -0.00018179665 -0.00015691857 -0.00016128456 -389.45504 0 92878 -389.45504 -389.45504 0.00010371704 3.9634739e-05 0.00016237374 0.00010914265 -389.45504 0 Loop time of 1.03378 on 1 procs for 587 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454099376 -389.455041723 -389.455041723 Force two-norm initial, final = 0.436847 2.78764e-07 Force max component initial, final = 0.412271 1.93038e-07 Final line search alpha, max atom move = 1 1.93038e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84772 | 0.84772 | 0.84772 | 0.0 | 82.00 Neigh | 0.085174 | 0.085174 | 0.085174 | 0.0 | 8.24 Comm | 0.041169 | 0.041169 | 0.041169 | 0.0 | 3.98 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.05902 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 118 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 : 92878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92878 -389.46395 -389.46395 80.116885 28.890661 22.549122 188.91087 -389.46395 0 92900 -389.46416 -389.46416 -43.919301 -42.76628 -32.936597 -56.055026 -389.46416 0 93000 -389.46427 -389.46427 1.3504854 1.9549433 -1.8228061 3.919319 -389.46427 0 93100 -389.46428 -389.46428 -0.52366831 -0.52965412 -0.52285294 -0.51849786 -389.46428 0 93200 -389.46428 -389.46428 -0.04254326 -0.061493486 -0.021937876 -0.044198419 -389.46428 0 93300 -389.46428 -389.46428 -0.0058964003 -0.0036456211 -0.006410441 -0.0076331389 -389.46428 0 93400 -389.46428 -389.46428 -0.0046254396 -0.0082034619 -0.001666958 -0.0040058988 -389.46428 0 93500 -389.46428 -389.46428 -0.00011728859 -0.00180519 0.00077966371 0.00067366056 -389.46428 0 93600 -389.46428 -389.46428 -2.6693008e-05 0.0018345245 -0.0011717325 -0.000742871 -389.46428 0 93700 -389.46428 -389.46428 3.6432177e-07 6.4185342e-06 -3.6464031e-06 -1.6791657e-06 -389.46428 0 93800 -389.46428 -389.46428 1.8395507e-08 1.321912e-08 2.271095e-08 1.9256452e-08 -389.46428 0 93900 -389.46428 -389.46428 2.8568617e-11 2.2677513e-09 -1.6690593e-09 -5.1298609e-10 -389.46428 0 93932 -389.46428 -389.46428 2.8441576e-10 7.9472485e-10 5.0640837e-10 -4.4788595e-10 -389.46428 0 Loop time of 1.69201 on 1 procs for 1054 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463950479 -389.464276382 -389.464276382 Force two-norm initial, final = 0.229744 2.17497e-12 Force max component initial, final = 0.224545 9.4489e-13 Final line search alpha, max atom move = 1 9.4489e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 78.65 Neigh | 0.064526 | 0.064526 | 0.064526 | 0.0 | 3.81 Comm | 0.071707 | 0.071707 | 0.071707 | 0.0 | 4.24 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.2237 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93932 -389.46378 -389.46378 -50.533941 -50.302201 19.071612 -120.37123 -389.46378 0 94000 -389.46387 -389.46387 -0.82985859 -1.6339168 -0.68639331 -0.16926567 -389.46387 0 94100 -389.46388 -389.46388 -0.019296676 -0.037461963 -0.043391909 0.022963845 -389.46388 0 94200 -389.46388 -389.46388 0.14594289 0.11011378 0.1277523 0.19996259 -389.46388 0 94300 -389.46388 -389.46388 -0.00020609026 0.0015264956 -0.0011178743 -0.0010268921 -389.46388 0 94400 -389.46388 -389.46388 -3.0117919e-06 1.8200119e-05 1.2911741e-05 -4.0147236e-05 -389.46388 0 94500 -389.46388 -389.46388 -3.8555866e-07 -6.4207166e-07 -1.3766862e-07 -3.769357e-07 -389.46388 0 94575 -389.46388 -389.46388 9.5416724e-09 -3.3062607e-09 1.6113826e-08 1.5817451e-08 -389.46388 0 Loop time of 0.992559 on 1 procs for 643 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463777474 -389.463876968 -389.463876968 Force two-norm initial, final = 0.157432 2.75798e-11 Force max component initial, final = 0.143107 1.91542e-11 Final line search alpha, max atom move = 1 1.91542e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84909 | 0.84909 | 0.84909 | 0.0 | 85.55 Neigh | 0.050292 | 0.050292 | 0.050292 | 0.0 | 5.07 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 1.39 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.07874 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 94575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94575 -389.44795 -389.44795 -173.96803 -132.77715 -4.8078795 -384.31905 -389.44795 0 94600 -389.44874 -389.44874 -164.90307 -229.73604 -81.304113 -183.66905 -389.44874 0 94700 -389.44909 -389.44909 -0.62427314 -2.6619642 -2.0231793 2.8123241 -389.44909 0 94800 -389.4491 -389.4491 0.21901074 0.15705509 0.29587354 0.20410359 -389.4491 0 94900 -389.4491 -389.4491 0.094139561 0.43795542 -0.073784941 -0.08175179 -389.4491 0 95000 -389.4491 -389.4491 -0.015281824 -0.058665734 0.019067878 -0.0062476158 -389.4491 0 95100 -389.4491 -389.4491 4.426632e-05 -0.00023033038 0.00026759035 9.5538985e-05 -389.4491 0 95171 -389.4491 -389.4491 -2.6436268e-05 0.00063701006 -0.00050589294 -0.00021042592 -389.4491 0 Loop time of 0.771984 on 1 procs for 596 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447945888 -389.449096934 -389.449096934 Force two-norm initial, final = 0.485363 1.04385e-06 Force max component initial, final = 0.456868 7.56938e-07 Final line search alpha, max atom move = 1 7.56938e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6347 | 0.6347 | 0.6347 | 0.0 | 82.22 Neigh | 0.033833 | 0.033833 | 0.033833 | 0.0 | 4.38 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 2.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.08513 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 95171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95171 -389.41427 -389.41427 -115.64376 -132.23733 -2.6156972 -212.07827 -389.41427 0 95200 -389.4145 -389.4145 13.394856 16.853388 22.502586 0.82859293 -389.4145 0 95300 -389.41455 -389.41455 -0.46723665 -4.1184066 2.3365562 0.3801405 -389.41455 0 95400 -389.41456 -389.41456 -0.003209486 -0.0049888641 0.0036087012 -0.0082482952 -389.41456 0 95500 -389.41456 -389.41456 -0.0085709553 0.025634269 0.024748585 -0.07609572 -389.41456 0 95600 -389.41456 -389.41456 -0.00086766191 -0.00099778772 -0.00070755953 -0.00089763849 -389.41456 0 95700 -389.41456 -389.41456 1.4689365e-05 1.3391869e-05 1.6545404e-05 1.4130823e-05 -389.41456 0 95746 -389.41456 -389.41456 4.82283e-06 5.3823115e-06 4.5862725e-06 4.4999058e-06 -389.41456 0 Loop time of 1.09387 on 1 procs for 575 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414269059 -389.414555744 -389.414555744 Force two-norm initial, final = 0.299296 1.00712e-08 Force max component initial, final = 0.25202 6.39515e-09 Final line search alpha, max atom move = 1 6.39515e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87506 | 0.87506 | 0.87506 | 0.0 | 80.00 Neigh | 0.076327 | 0.076327 | 0.076327 | 0.0 | 6.98 Comm | 0.034127 | 0.034127 | 0.034127 | 0.0 | 3.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.05 Other | | 0.1077 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 95746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95746 -389.35223 -389.35223 14.969826 -77.751326 -8.3307409 130.99155 -389.35223 0 95800 -389.35322 -389.35322 12.377768 8.9630285 9.4429044 18.727372 -389.35322 0 95900 -389.35322 -389.35322 -0.26086703 -1.4241021 0.67665454 -0.035153497 -389.35322 0 96000 -389.35322 -389.35322 -0.019370904 0.30444329 -0.05419184 -0.30836416 -389.35322 0 96100 -389.35322 -389.35322 -0.10764299 -0.087366895 -0.12391961 -0.11164247 -389.35322 0 96200 -389.35322 -389.35322 -0.014332073 -0.017143354 -0.012205471 -0.013647395 -389.35322 0 96300 -389.35322 -389.35322 -0.0045612566 -0.0078430642 -0.0057668915 -7.3813978e-05 -389.35322 0 96400 -389.35322 -389.35322 -1.4269393e-05 -6.230039e-05 1.2949426e-05 6.5427838e-06 -389.35322 0 96500 -389.35322 -389.35322 1.3307028e-08 -1.3139186e-07 3.3530016e-07 -1.6398722e-07 -389.35322 0 96600 -389.35322 -389.35322 -1.9078752e-07 -2.3521953e-07 -1.6661654e-07 -1.7052649e-07 -389.35322 0 96621 -389.35322 -389.35322 3.8209448e-08 4.5316577e-08 3.5100641e-08 3.4211126e-08 -389.35322 0 Loop time of 1.33622 on 1 procs for 875 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352227468 -389.353222169 -389.353222169 Force two-norm initial, final = 0.217467 7.97217e-11 Force max component initial, final = 0.155634 5.38543e-11 Final line search alpha, max atom move = 1 5.38543e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 87.91 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 0.88 Comm | 0.047534 | 0.047534 | 0.047534 | 0.0 | 3.56 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.07 Other | | 0.1012 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 96621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96621 -389.26293 -389.26293 150.47734 6.6940761 6.9467669 437.79117 -389.26293 0 96700 -389.26646 -389.26646 19.414517 26.544285 9.5626044 22.13666 -389.26646 0 96800 -389.2665 -389.2665 1.5588336 1.9666935 1.47519 1.2346172 -389.2665 0 96900 -389.26651 -389.26651 -0.032504357 0.2825104 -0.30950015 -0.07052332 -389.26651 0 97000 -389.26651 -389.26651 -0.00036400509 0.00020299428 0.0004899301 -0.0017849397 -389.26651 0 97081 -389.26651 -389.26651 0.00213855 0.001707596 0.0041639564 0.0005440976 -389.26651 0 Loop time of 0.803728 on 1 procs for 460 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26293463 -389.266507605 -389.266507605 Force two-norm initial, final = 0.561819 5.40258e-06 Force max component initial, final = 0.520175 4.94851e-06 Final line search alpha, max atom move = 1 4.94851e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60961 | 0.60961 | 0.60961 | 0.0 | 75.85 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 13.36 Comm | 0.013217 | 0.013217 | 0.013217 | 0.0 | 1.64 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.07294 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 97081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97081 -389.15693 -389.15693 280.82058 120.57609 54.093536 667.79211 -389.15693 0 97100 -389.16273 -389.16273 75.891118 77.95553 81.363228 68.354596 -389.16273 0 97200 -389.16333 -389.16333 -0.51399169 -2.2088129 -0.79020453 1.4570423 -389.16333 0 97300 -389.16334 -389.16334 0.46691951 0.82786498 0.22136247 0.35153108 -389.16334 0 97400 -389.16334 -389.16334 0.92943176 1.1317278 0.56861297 1.0879545 -389.16334 0 97500 -389.16334 -389.16334 0.22125087 0.58663857 0.076648909 0.00046513867 -389.16334 0 97600 -389.16334 -389.16334 0.39431256 0.06026859 0.63083328 0.49183581 -389.16334 0 97700 -389.16334 -389.16334 0.044959977 0.10052551 -0.044441211 0.078795629 -389.16334 0 97800 -389.16334 -389.16334 0.0082211584 0.012337914 0.030721279 -0.018395717 -389.16334 0 97900 -389.16334 -389.16334 -2.1668885e-05 -0.00020725031 5.9180093e-05 8.3063565e-05 -389.16334 0 98000 -389.16334 -389.16334 1.3071163e-06 6.5240929e-07 4.3970257e-06 -1.128086e-06 -389.16334 0 98100 -389.16334 -389.16334 -1.5763293e-08 7.7852838e-09 1.8291487e-07 -2.3799003e-07 -389.16334 0 98193 -389.16334 -389.16334 3.0860677e-08 1.5418113e-08 4.1798225e-08 3.5365693e-08 -389.16334 0 Loop time of 1.95536 on 1 procs for 1112 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156931441 -389.163341859 -389.163341859 Force two-norm initial, final = 0.85586 6.89658e-11 Force max component initial, final = 0.793668 4.96941e-11 Final line search alpha, max atom move = 1 4.96941e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6438 | 1.6438 | 1.6438 | 0.0 | 84.07 Neigh | 0.07243 | 0.07243 | 0.07243 | 0.0 | 3.70 Comm | 0.049166 | 0.049166 | 0.049166 | 0.0 | 2.51 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.06 Other | | 0.1887 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 98193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98193 -389.04499 -389.04499 381.74234 265.42851 110.22914 769.56936 -389.04499 0 98200 -389.05096 -389.05096 -539.51846 -635.14109 -449.76121 -533.65309 -389.05096 0 98300 -389.05283 -389.05283 3.632463 0.77163806 -3.7890323 13.914783 -389.05283 0 98400 -389.05286 -389.05286 -1.2867597 -3.7224268 0.1340145 -0.27186689 -389.05286 0 98500 -389.05286 -389.05286 -0.23661226 -0.75393629 0.14463144 -0.10053194 -389.05286 0 98600 -389.05287 -389.05287 0.072635505 0.44652043 -0.49229781 0.26368389 -389.05287 0 98700 -389.05287 -389.05287 -0.0070068604 -0.029089422 -0.013139196 0.021208037 -389.05287 0 98800 -389.05287 -389.05287 -0.0012683257 -0.00091047043 -0.0013832992 -0.0015112075 -389.05287 0 98817 -389.05287 -389.05287 0.00071773546 0.00038872389 0.00065070512 0.0011137774 -389.05287 0 Loop time of 0.905164 on 1 procs for 624 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044988805 -389.0528651 -389.0528651 Force two-norm initial, final = 1.02835 1.66853e-06 Force max component initial, final = 0.915019 1.32437e-06 Final line search alpha, max atom move = 1 1.32437e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79257 | 0.79257 | 0.79257 | 0.0 | 87.56 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 4.01 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 1.68 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.06038 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 Neighbor list builds = 69 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 : 98817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98817 -388.93323 -388.93323 399.39634 265.62917 95.773055 836.7868 -388.93323 0 98900 -388.9419 -388.9419 -14.638198 -12.772089 -11.717109 -19.425397 -388.9419 0 99000 -388.9421 -388.9421 5.4014527 5.1744113 6.4013059 4.6286409 -388.9421 0 99100 -388.9421 -388.9421 -0.61934881 -0.39058186 -0.11696114 -1.3505034 -388.9421 0 99200 -388.9421 -388.9421 -0.010699616 0.051218622 -0.013269576 -0.070047894 -388.9421 0 99300 -388.9421 -388.9421 0.035083173 0.042671908 0.0036498877 0.058927723 -388.9421 0 99400 -388.9421 -388.9421 0.0020264157 0.0049287506 -0.0034190357 0.0045695321 -388.9421 0 99500 -388.9421 -388.9421 0.00010064742 0.00041954532 -0.00010162984 -1.5973231e-05 -388.9421 0 99600 -388.9421 -388.9421 -3.2317087e-05 -3.4768953e-05 -3.4885578e-05 -2.7296729e-05 -388.9421 0 99700 -388.9421 -388.9421 -1.8796223e-08 -7.8445402e-09 -1.0197203e-08 -3.8346927e-08 -388.9421 0 99800 -388.9421 -388.9421 -8.7214121e-10 -1.0658463e-09 1.3022271e-09 -2.8528044e-09 -388.9421 0 99812 -388.9421 -388.9421 5.0987128e-09 6.5241191e-09 5.6236337e-09 3.1483856e-09 -388.9421 0 Loop time of 1.55179 on 1 procs for 995 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.93322953 -388.942104992 -388.942104992 Force two-norm initial, final = 1.10232 1.15411e-11 Force max component initial, final = 0.995461 7.76591e-12 Final line search alpha, max atom move = 1 7.76591e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 81.18 Neigh | 0.061435 | 0.061435 | 0.061435 | 0.0 | 3.96 Comm | 0.062991 | 0.062991 | 0.062991 | 0.0 | 4.06 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.1666 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 99812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99812 -388.82598 -388.82598 426.77681 289.36997 111.36308 879.59738 -388.82598 0 99900 -388.83582 -388.83582 4.4968714 5.8195692 5.2973274 2.3737176 -388.83582 0 100000 -388.8359 -388.8359 -4.9853164 -7.7481263 -2.2768885 -4.9309343 -388.8359 0 100100 -388.8359 -388.8359 -0.15481144 -0.40529283 0.14703934 -0.20618084 -388.8359 0 100200 -388.8359 -388.8359 0.0041103632 -0.019113689 0.033349121 -0.0019043421 -388.8359 0 100300 -388.8359 -388.8359 0.00049292778 0.0005391869 -0.0036815093 0.0046211057 -388.8359 0 100400 -388.8359 -388.8359 -2.028638e-05 -1.156671e-05 2.0131277e-06 -5.1305556e-05 -388.8359 0 100500 -388.8359 -388.8359 2.2215738e-07 2.5040504e-07 2.2012039e-07 1.9594671e-07 -388.8359 0 100600 -388.8359 -388.8359 3.6610228e-08 -1.7379479e-08 7.7974747e-08 4.9235418e-08 -388.8359 0 100674 -388.8359 -388.8359 -5.071976e-09 -1.9580447e-09 6.9946699e-10 -1.395735e-08 -388.8359 0 Loop time of 1.74932 on 1 procs for 862 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82598349 -388.835899967 -388.835899967 Force two-norm initial, final = 1.16011 1.69779e-11 Force max component initial, final = 1.04698 1.66129e-11 Final line search alpha, max atom move = 1 1.66129e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 78.09 Neigh | 0.08395 | 0.08395 | 0.08395 | 0.0 | 4.80 Comm | 0.060401 | 0.060401 | 0.060401 | 0.0 | 3.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.2379 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 100674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100674 -388.72743 -388.72743 451.41189 327.14906 135.8877 891.19891 -388.72743 0 100700 -388.7377 -388.7377 -116.21308 -206.44562 -23.574013 -118.61962 -388.7377 0 100800 -388.73919 -388.73919 -0.82183456 -0.27629398 -0.48369783 -1.7055119 -388.73919 0 100900 -388.7392 -388.7392 2.0027708 1.7370188 2.2630484 2.0082451 -388.7392 0 101000 -388.7392 -388.7392 -0.12971801 -0.56625211 0.13688711 0.040210956 -388.7392 0 101100 -388.7392 -388.7392 0.041240385 0.043009842 0.039791218 0.040920095 -388.7392 0 101146 -388.7392 -388.7392 5.2062368e-05 -0.0017980003 0.0039287665 -0.0019745791 -388.7392 0 Loop time of 0.975643 on 1 procs for 472 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727429156 -388.739203317 -388.739203317 Force two-norm initial, final = 1.18911 6.1647e-06 Force max component initial, final = 1.06148 4.68342e-06 Final line search alpha, max atom move = 1 4.68342e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74737 | 0.74737 | 0.74737 | 0.0 | 76.60 Neigh | 0.078001 | 0.078001 | 0.078001 | 0.0 | 7.99 Comm | 0.02383 | 0.02383 | 0.02383 | 0.0 | 2.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.1258 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101146 -388.64994 -388.64994 476.6234 412.737 187.13999 829.99321 -388.64994 0 101200 -388.6637 -388.6637 -65.189569 -119.2819 48.343374 -124.63018 -388.6637 0 101300 -388.66456 -388.66456 -11.890383 7.9237289 -50.248903 6.6540263 -388.66456 0 101400 -388.66463 -388.66463 0.046286066 -0.04675346 0.48046847 -0.29485682 -388.66463 0 101500 -388.66464 -388.66464 0.25911817 0.29854708 0.43648953 0.042317885 -388.66464 0 101600 -388.66464 -388.66464 -0.25055209 -0.40523666 -0.13811258 -0.20830704 -388.66464 0 101618 -388.66464 -388.66464 0.004271169 -0.012007429 0.031494326 -0.0066733895 -388.66464 0 Loop time of 0.826475 on 1 procs for 472 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649939074 -388.664639771 -388.664639771 Force two-norm initial, final = 1.1681 7.93886e-05 Force max component initial, final = 0.989418 3.75963e-05 Final line search alpha, max atom move = 1 3.75963e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67699 | 0.67699 | 0.67699 | 0.0 | 81.91 Neigh | 0.077484 | 0.077484 | 0.077484 | 0.0 | 9.38 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 2.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.04872 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101618 -388.60671 -388.60671 403.8211 403.26264 226.89539 581.30528 -388.60671 0 101700 -388.62264 -388.62264 106.02319 38.530028 217.93591 61.603643 -388.62264 0 101800 -388.62447 -388.62447 6.0513389 19.394816 -3.1218196 1.8810206 -388.62447 0 101900 -388.62457 -388.62457 -17.689403 -10.105237 -16.243684 -26.719288 -388.62457 0 102000 -388.62457 -388.62457 -3.0157337 -2.5978368 -5.0770006 -1.3723636 -388.62457 0 102100 -388.62457 -388.62457 0.061081927 0.067350709 0.0030244429 0.11287063 -388.62457 0 102200 -388.62457 -388.62457 0.055467131 0.054043482 0.061811228 0.050546684 -388.62457 0 102300 -388.62457 -388.62457 0.031554085 -0.0011292263 0.096087205 -0.00029572515 -388.62457 0 102400 -388.62457 -388.62457 -0.00037421613 -0.0049370388 0.0024938352 0.0013205552 -388.62457 0 102500 -388.62457 -388.62457 -0.00022482109 -0.00037674138 -0.00023612985 -6.1592034e-05 -388.62457 0 102600 -388.62457 -388.62457 -2.3263999e-05 -4.3345015e-05 -8.1187785e-05 5.4740802e-05 -388.62457 0 102700 -388.62457 -388.62457 4.3283049e-05 4.7345351e-05 3.5567116e-05 4.693668e-05 -388.62457 0 102800 -388.62457 -388.62457 -1.5222275e-07 2.5479025e-07 1.2934804e-06 -2.0049389e-06 -388.62457 0 102900 -388.62457 -388.62457 9.85675e-09 -1.9044023e-08 2.7008319e-08 2.1605954e-08 -388.62457 0 103000 -388.62457 -388.62457 7.9257528e-09 2.6967325e-08 4.1380878e-09 -7.3281542e-09 -388.62457 0 103007 -388.62457 -388.62457 -9.0707382e-09 7.1179875e-09 -9.0915005e-09 -2.5238701e-08 -388.62457 0 Loop time of 2.25026 on 1 procs for 1389 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60671131 -388.624572522 -388.624572522 Force two-norm initial, final = 0.918054 4.10551e-11 Force max component initial, final = 0.693887 3.01146e-11 Final line search alpha, max atom move = 1 3.01146e-11 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7844 | 1.7844 | 1.7844 | 0.0 | 79.30 Neigh | 0.16434 | 0.16434 | 0.16434 | 0.0 | 7.30 Comm | 0.068413 | 0.068413 | 0.068413 | 0.0 | 3.04 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00963 | 0.00963 | 0.00963 | 0.0 | 0.43 Other | | 0.2233 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 187 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103007 -388.59992 -388.59992 361.961 402.9547 134.66418 548.26412 -388.59992 0 103100 -388.61494 -388.61494 -0.39505481 2.5077336 -15.358367 11.665469 -388.61494 0 103200 -388.61593 -388.61593 -7.0831823 -16.466781 -7.3430973 2.5603316 -388.61593 0 103300 -388.61599 -388.61599 -0.59718618 0.079869037 -2.7421462 0.87071862 -388.61599 0 103400 -388.61599 -388.61599 -0.2201489 -1.4658679 0.80943321 -0.0040119875 -388.61599 0 103500 -388.61599 -388.61599 0.32807279 -0.092271537 0.13067401 0.94581591 -388.61599 0 103600 -388.61599 -388.61599 -0.048891357 0.0017217531 0.028977755 -0.17737358 -388.61599 0 103700 -388.61599 -388.61599 0.2015131 0.22078489 0.25113332 0.1326211 -388.61599 0 103800 -388.61599 -388.61599 0.0024366451 -0.012659821 0.012806575 0.0071631822 -388.61599 0 103833 -388.61599 -388.61599 -0.0047634427 -0.0020139032 -0.0064841512 -0.0057922736 -388.61599 0 Loop time of 1.40454 on 1 procs for 826 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599916522 -388.61599331 -388.61599331 Force two-norm initial, final = 0.851298 1.48431e-05 Force max component initial, final = 0.655729 7.77424e-06 Final line search alpha, max atom move = 1 7.77424e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 78.26 Neigh | 0.12473 | 0.12473 | 0.12473 | 0.0 | 8.88 Comm | 0.04787 | 0.04787 | 0.04787 | 0.0 | 3.41 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.1317 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 193 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103833 -388.63037 -388.63037 474.71384 572.52326 110.59686 741.0214 -388.63037 0 103900 -388.6396 -388.6396 -31.219301 -121.78788 -50.484026 78.614001 -388.6396 0 104000 -388.63997 -388.63997 -2.0317413 1.1757265 -5.4892854 -1.7816651 -388.63997 0 104100 -388.63998 -388.63998 -0.036873141 0.037398045 0.061352323 -0.20936979 -388.63998 0 104200 -388.63998 -388.63998 -0.017436269 -0.036136955 -0.019664889 0.0034930369 -388.63998 0 104300 -388.63998 -388.63998 0.023762039 0.023498215 0.024659518 0.023128385 -388.63998 0 104400 -388.63998 -388.63998 0.0017706812 0.00054312627 0.0017843414 0.002984576 -388.63998 0 104500 -388.63998 -388.63998 0.00023225609 0.00024289468 0.00019685045 0.00025702315 -388.63998 0 104600 -388.63998 -388.63998 2.1164272e-05 8.2744645e-06 1.2105245e-05 4.3113108e-05 -388.63998 0 104654 -388.63998 -388.63998 1.7266971e-08 4.2753607e-07 -5.7784839e-07 2.0211324e-07 -388.63998 0 Loop time of 1.35787 on 1 procs for 821 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630366764 -388.639982481 -388.639982481 Force two-norm initial, final = 1.1428 9.50383e-10 Force max component initial, final = 0.888251 6.93677e-10 Final line search alpha, max atom move = 1 6.93677e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 77.24 Neigh | 0.09673 | 0.09673 | 0.09673 | 0.0 | 7.12 Comm | 0.032959 | 0.032959 | 0.032959 | 0.0 | 2.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1784 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 85 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 : 104654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104654 -388.66008 -388.66008 186.12917 216.19049 63.894703 278.30231 -388.66008 0 104700 -388.66134 -388.66134 -34.716324 -8.1425777 -59.330127 -36.676267 -388.66134 0 104800 -388.6615 -388.6615 -0.81110054 0.0092065228 -7.4014616 4.9589535 -388.6615 0 104900 -388.66151 -388.66151 -0.38992032 -0.80614714 0.16730379 -0.53091759 -388.66151 0 105000 -388.66151 -388.66151 0.0027710744 0.019246837 -0.032781236 0.021847623 -388.66151 0 105100 -388.66151 -388.66151 9.7722528e-06 3.6695075e-05 -8.4673106e-05 7.7294789e-05 -388.66151 0 105200 -388.66151 -388.66151 2.3630376e-07 3.8858807e-06 6.5412342e-07 -3.8310928e-06 -388.66151 0 105204 -388.66151 -388.66151 2.0808953e-07 -4.9416253e-08 1.0806413e-07 5.656207e-07 -388.66151 0 Loop time of 0.934277 on 1 procs for 550 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660084929 -388.661506173 -388.661506173 Force two-norm initial, final = 0.43645 1.40624e-09 Force max component initial, final = 0.334011 6.78918e-10 Final line search alpha, max atom move = 1 6.78918e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73369 | 0.73369 | 0.73369 | 0.0 | 78.53 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 4.11 Comm | 0.042332 | 0.042332 | 0.042332 | 0.0 | 4.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.1192 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105204 -388.67311 -388.67311 103.56527 121.90125 36.38945 152.4051 -388.67311 0 105300 -388.67349 -388.67349 5.3408041 4.9336065 6.0767234 5.0120823 -388.67349 0 105400 -388.6735 -388.6735 0.49624252 0.91370774 -2.056527 2.6315468 -388.6735 0 105500 -388.6735 -388.6735 1.0644975 0.7489214 2.1087001 0.33587102 -388.6735 0 105600 -388.6735 -388.6735 -0.56378606 -0.63425247 -0.42015029 -0.63695541 -388.6735 0 105700 -388.6735 -388.6735 -0.044812037 -0.072434602 -0.098072798 0.036071288 -388.6735 0 105800 -388.6735 -388.6735 -0.037997899 -0.0098511473 -0.050043903 -0.054098648 -388.6735 0 105827 -388.6735 -388.6735 0.017612725 0.016943202 -0.0018025201 0.037697494 -388.6735 0 Loop time of 0.978445 on 1 procs for 623 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673110971 -388.673498717 -388.673498717 Force two-norm initial, final = 0.241834 6.79972e-05 Force max component initial, final = 0.182995 4.52666e-05 Final line search alpha, max atom move = 1 4.52666e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81824 | 0.81824 | 0.81824 | 0.0 | 83.63 Neigh | 0.039421 | 0.039421 | 0.039421 | 0.0 | 4.03 Comm | 0.035843 | 0.035843 | 0.035843 | 0.0 | 3.66 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.07 Other | | 0.08416 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 105827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105827 -388.67326 -388.67326 -2.1423008 -2.5237712 -0.76836418 -3.1347669 -388.67326 0 105900 -388.67326 -388.67326 0.0033467928 0.00049928256 0.0025685069 0.006972589 -388.67326 0 106000 -388.67326 -388.67326 0.00018652439 7.4492954e-05 0.00015131522 0.00033376501 -388.67326 0 106054 -388.67326 -388.67326 9.4477323e-05 0.0001667477 0.00013687855 -2.0194278e-05 -388.67326 0 Loop time of 0.28226 on 1 procs for 227 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 = -388.673264765 -388.673264924 -388.673264924 Force two-norm initial, final = 0.00499326 3.28002e-07 Force max component initial, final = 0.00376482 2.00262e-07 Final line search alpha, max atom move = 1 2.00262e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2331 | 0.2331 | 0.2331 | 0.0 | 82.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047057 | 0.0047057 | 0.0047057 | 0.0 | 1.67 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.08 Other | | 0.04419 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 106054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106054 -388.66047 -388.66047 -102.5258 -122.48452 -35.902382 -149.19049 -388.66047 0 106100 -388.66081 -388.66081 4.3705553 8.6207832 3.669696 0.82118673 -388.66081 0 106200 -388.66086 -388.66086 0.070988513 0.26280594 0.36125347 -0.41109387 -388.66086 0 106300 -388.66086 -388.66086 0.28016435 -0.0077629922 0.52540058 0.32285545 -388.66086 0 106400 -388.66086 -388.66086 0.29114609 -0.11759619 0.54645223 0.44458222 -388.66086 0 106500 -388.66086 -388.66086 0.0011817907 0.0018158865 0.0012012895 0.00052819624 -388.66086 0 106600 -388.66086 -388.66086 -0.00015241545 -0.00016398754 -9.285254e-05 -0.00020040626 -388.66086 0 106700 -388.66086 -388.66086 -2.6856648e-06 -1.1613536e-05 1.2926984e-05 -9.3704426e-06 -388.66086 0 106800 -388.66086 -388.66086 3.5492158e-07 -3.8848663e-07 -4.8952765e-07 1.942779e-06 -388.66086 0 106900 -388.66086 -388.66086 -2.5067262e-08 -1.099023e-07 1.208802e-08 2.2612499e-08 -388.66086 0 107000 -388.66086 -388.66086 1.0218307e-08 1.3668579e-08 4.8146946e-09 1.2171649e-08 -388.66086 0 107053 -388.66086 -388.66086 7.5439335e-10 2.72445e-10 4.0178319e-10 1.5889519e-09 -388.66086 0 Loop time of 1.66514 on 1 procs for 999 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660471928 -388.660860618 -388.660860618 Force two-norm initial, final = 0.239108 3.40871e-12 Force max component initial, final = 0.179175 1.90818e-12 Final line search alpha, max atom move = 1 1.90818e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3836 | 1.3836 | 1.3836 | 0.0 | 83.09 Neigh | 0.03262 | 0.03262 | 0.03262 | 0.0 | 1.96 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 2.35 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.2087 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 107053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107053 -388.63773 -388.63773 -177.16567 -209.99627 -61.764298 -259.73645 -388.63773 0 107100 -388.63894 -388.63894 -9.0611286 -9.5012598 -10.476916 -7.2052102 -388.63894 0 107200 -388.63906 -388.63906 -0.031655213 0.39096657 -0.49885479 0.012922581 -388.63906 0 107300 -388.63907 -388.63907 -0.048258368 0.2532249 -0.43753365 0.039533641 -388.63907 0 107400 -388.63907 -388.63907 0.014303183 0.017168324 0.038100379 -0.012359153 -388.63907 0 107500 -388.63907 -388.63907 -2.0591685e-05 6.8484254e-06 -4.6023635e-06 -6.4021116e-05 -388.63907 0 107600 -388.63907 -388.63907 1.6745605e-08 6.8132591e-08 1.1206318e-06 -1.1385275e-06 -388.63907 0 107700 -388.63907 -388.63907 -5.3374933e-07 -5.8202618e-07 -4.720066e-07 -5.472152e-07 -388.63907 0 107796 -388.63907 -388.63907 -6.05269e-10 4.1191668e-11 -2.7183205e-10 -1.5851666e-09 -388.63907 0 Loop time of 1.02664 on 1 procs for 743 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637733942 -388.639066166 -388.639066166 Force two-norm initial, final = 0.413715 3.17981e-12 Force max component initial, final = 0.311865 1.90309e-12 Final line search alpha, max atom move = 1 1.90309e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79793 | 0.79793 | 0.79793 | 0.0 | 77.72 Neigh | 0.049562 | 0.049562 | 0.049562 | 0.0 | 4.83 Comm | 0.07312 | 0.07312 | 0.07312 | 0.0 | 7.12 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.07 Other | | 0.1052 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107796 -388.6109 -388.6109 -297.85278 -414.69531 -76.604766 -402.25828 -388.6109 0 107800 -388.61154 -388.61154 -622.043 -501.15069 -708.6442 -656.33411 -388.61154 0 107900 -388.61511 -388.61511 -36.603219 -50.978113 -48.541275 -10.290268 -388.61511 0 108000 -388.61513 -388.61513 -1.1334894 -1.8572305 -0.38179812 -1.1614395 -388.61513 0 108100 -388.61513 -388.61513 -1.0308473 -0.63896047 -1.5115301 -0.9420515 -388.61513 0 108200 -388.61513 -388.61513 1.1720705 0.71217066 1.6170916 1.1869494 -388.61513 0 108300 -388.61513 -388.61513 0.17634076 0.038828426 0.44329805 0.046895787 -388.61513 0 108400 -388.61513 -388.61513 0.12646342 0.19989668 0.10157507 0.077918518 -388.61513 0 108500 -388.61513 -388.61513 0.26021073 0.40721768 0.063037566 0.31037694 -388.61513 0 108600 -388.61513 -388.61513 0.033071642 0.051425745 0.027917103 0.019872078 -388.61513 0 108700 -388.61513 -388.61513 0.00062446886 0.00041312746 8.9507679e-05 0.0013707715 -388.61513 0 108800 -388.61513 -388.61513 0.00014202626 -0.00030442861 0.0020719337 -0.0013414263 -388.61513 0 108900 -388.61513 -388.61513 6.4166431e-07 -7.1096159e-07 -1.1677288e-06 3.8036833e-06 -388.61513 0 109000 -388.61513 -388.61513 4.4423419e-09 -6.3210796e-09 1.4864248e-08 4.7838569e-09 -388.61513 0 109040 -388.61513 -388.61513 -4.7544151e-09 -3.1173768e-09 -5.1283735e-09 -6.017495e-09 -388.61513 0 Loop time of 1.0879 on 1 procs for 1244 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610900673 -388.615133523 -388.615133523 Force two-norm initial, final = 0.708047 1.21905e-11 Force max component initial, final = 0.497696 7.2198e-12 Final line search alpha, max atom move = 1 7.2198e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88859 | 0.88859 | 0.88859 | 0.0 | 81.68 Neigh | 0.042293 | 0.042293 | 0.042293 | 0.0 | 3.89 Comm | 0.063071 | 0.063071 | 0.063071 | 0.0 | 5.80 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.10 Other | | 0.09258 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 109040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109040 -388.59731 -388.59731 -405.63687 -487.3552 -188.72059 -540.83481 -388.59731 0 109100 -388.61591 -388.61591 -17.092874 -37.531944 -22.193147 8.4464706 -388.61591 0 109200 -388.62473 -388.62473 -10.663637 -8.1058215 -12.886985 -10.998104 -388.62473 0 109300 -388.62502 -388.62502 4.8700098 8.2225285 7.0587279 -0.67122698 -388.62502 0 109400 -388.62503 -388.62503 1.0058926 1.1060616 1.0950195 0.81659665 -388.62503 0 109500 -388.62503 -388.62503 1.4040068 -0.25603496 2.7072153 1.7608399 -388.62503 0 109600 -388.62503 -388.62503 0.015838606 0.019448996 0.012429547 0.015637275 -388.62503 0 109700 -388.62503 -388.62503 0.0079763673 0.0059976178 0.011151214 0.0067802701 -388.62503 0 109771 -388.62503 -388.62503 0.023114978 0.024928194 0.023169262 0.021247477 -388.62503 0 Loop time of 1.05742 on 1 procs for 731 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 = -388.597313151 -388.62503207 -388.62503207 Force two-norm initial, final = 0.914938 4.81859e-05 Force max component initial, final = 0.648478 2.97907e-05 Final line search alpha, max atom move = 1 2.97907e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76956 | 0.76956 | 0.76956 | 0.0 | 72.78 Neigh | 0.14184 | 0.14184 | 0.14184 | 0.0 | 13.41 Comm | 0.081384 | 0.081384 | 0.081384 | 0.0 | 7.70 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.06386 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 243 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109771 -388.65708 -388.65708 -420.47564 -381.59362 -141.62767 -738.20565 -388.65708 0 109800 -388.66842 -388.66842 -245.88606 -204.34171 -268.68931 -264.62715 -388.66842 0 109900 -388.67122 -388.67122 0.44334297 0.80889182 1.2518702 -0.73073314 -388.67122 0 110000 -388.67127 -388.67127 2.9305332 -0.29924893 3.9269625 5.1638861 -388.67127 0 110100 -388.67128 -388.67128 -1.541971 -0.97987246 -1.3260535 -2.3199872 -388.67128 0 110200 -388.67128 -388.67128 0.027777887 0.49665412 0.87256435 -1.2858848 -388.67128 0 110300 -388.67128 -388.67128 -0.059112655 0.12095686 0.21186336 -0.51015819 -388.67128 0 110400 -388.67128 -388.67128 -0.11524896 -0.15291638 -0.032728677 -0.16010182 -388.67128 0 110500 -388.67128 -388.67128 0.011509209 -0.0090871024 0.010650627 0.032964103 -388.67128 0 110600 -388.67128 -388.67128 -0.00013673444 -8.1512584e-05 0.00038854606 -0.00071723679 -388.67128 0 110700 -388.67128 -388.67128 -1.4067675e-05 -2.3247064e-05 -1.0639552e-05 -8.3164077e-06 -388.67128 0 110800 -388.67128 -388.67128 3.1484396e-07 6.5146053e-07 1.2948464e-07 1.635867e-07 -388.67128 0 110900 -388.67128 -388.67128 -7.0572485e-09 -6.1363001e-09 -1.1344704e-08 -3.6907415e-09 -388.67128 0 111000 -388.67128 -388.67128 -1.3852965e-08 -1.3119201e-08 -1.5444368e-08 -1.2995326e-08 -388.67128 0 111068 -388.67128 -388.67128 -1.7797842e-09 7.8594002e-10 -1.8678768e-09 -4.2574158e-09 -388.67128 0 Loop time of 2.03897 on 1 procs for 1297 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657080664 -388.671282848 -388.671282848 Force two-norm initial, final = 1.0314 6.16554e-12 Force max component initial, final = 0.882352 5.08905e-12 Final line search alpha, max atom move = 1 5.08905e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 77.27 Neigh | 0.097454 | 0.097454 | 0.097454 | 0.0 | 4.78 Comm | 0.046608 | 0.046608 | 0.046608 | 0.0 | 2.29 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.020322 | 0.020322 | 0.020322 | 0.0 | 1.00 Other | | 0.2988 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111068 -388.73063 -388.73063 -471.98628 -402.72867 -211.77316 -801.457 -388.73063 0 111100 -388.74337 -388.74337 -237.19523 -212.34928 -307.85513 -191.38126 -388.74337 0 111200 -388.74566 -388.74566 7.378256 10.974478 10.334774 0.82551649 -388.74566 0 111300 -388.74568 -388.74568 -0.035821512 1.0325468 -2.0178381 0.87782682 -388.74568 0 111400 -388.74569 -388.74569 1.4473241 1.2842465 1.7309546 1.3267712 -388.74569 0 111500 -388.74569 -388.74569 0.051281032 0.23702622 -0.17020673 0.087023606 -388.74569 0 111600 -388.74569 -388.74569 0.0099693837 0.06737011 -0.020792416 -0.016669543 -388.74569 0 111700 -388.74569 -388.74569 0.1144819 0.14161526 0.10768218 0.094148238 -388.74569 0 111800 -388.74569 -388.74569 -0.00080408523 0.0018412742 -0.014611014 0.010357485 -388.74569 0 111900 -388.74569 -388.74569 3.3387657e-06 1.6374281e-05 3.4646978e-05 -4.1004962e-05 -388.74569 0 112000 -388.74569 -388.74569 -4.2263185e-06 -4.5448479e-06 -4.4582529e-06 -3.6758549e-06 -388.74569 0 112100 -388.74569 -388.74569 3.9372558e-07 4.566955e-07 3.716474e-07 3.5283384e-07 -388.74569 0 112157 -388.74569 -388.74569 2.4424937e-08 4.0514933e-08 1.5594971e-08 1.7164909e-08 -388.74569 0 Loop time of 1.76312 on 1 procs for 1089 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730632642 -388.745686623 -388.745686623 Force two-norm initial, final = 1.13022 6.25253e-11 Force max component initial, final = 0.956766 4.83046e-11 Final line search alpha, max atom move = 1 4.83046e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 76.63 Neigh | 0.15122 | 0.15122 | 0.15122 | 0.0 | 8.58 Comm | 0.050419 | 0.050419 | 0.050419 | 0.0 | 2.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.06 Other | | 0.2091 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 169 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112157 -388.83116 -388.83116 -335.35132 -274.36749 -165.06348 -566.62298 -388.83116 0 112200 -388.84036 -388.84036 -21.52198 1.6567612 -58.882866 -7.3398349 -388.84036 0 112300 -388.84132 -388.84132 -3.8899646 -4.2311092 2.3467216 -9.7855062 -388.84132 0 112400 -388.84136 -388.84136 -5.1211149 -5.2284163 -6.3277995 -3.807129 -388.84136 0 112500 -388.84137 -388.84137 0.11111741 0.060055434 0.48370241 -0.21040562 -388.84137 0 112600 -388.84137 -388.84137 0.21064745 0.65038059 -0.31253555 0.29409731 -388.84137 0 112700 -388.84137 -388.84137 0.028013467 0.028140465 0.01504603 0.040853905 -388.84137 0 112800 -388.84137 -388.84137 0.032420751 0.034420867 0.027234637 0.035606749 -388.84137 0 112900 -388.84137 -388.84137 -0.015443349 0.015424351 -0.038016145 -0.023738253 -388.84137 0 113000 -388.84137 -388.84137 -0.003922571 0.0013213435 0.00025677917 -0.013345836 -388.84137 0 113100 -388.84137 -388.84137 -0.00032771235 -0.00021155485 -0.00036889029 -0.00040269192 -388.84137 0 113200 -388.84137 -388.84137 -1.429762e-06 -1.4450383e-06 -1.4669993e-06 -1.3772485e-06 -388.84137 0 113300 -388.84137 -388.84137 -2.195159e-08 -8.1257255e-08 -4.679027e-08 6.2192754e-08 -388.84137 0 113400 -388.84137 -388.84137 -8.8230404e-09 -9.5204299e-09 -1.2097306e-08 -4.851385e-09 -388.84137 0 113471 -388.84137 -388.84137 1.9991344e-09 1.3678045e-09 -2.670393e-09 7.2999917e-09 -388.84137 0 Loop time of 2.08272 on 1 procs for 1314 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.83115515 -388.841368242 -388.841368242 Force two-norm initial, final = 0.81757 1.05613e-11 Force max component initial, final = 0.675584 8.70401e-12 Final line search alpha, max atom move = 1 8.70401e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.627 | 1.627 | 1.627 | 0.0 | 78.12 Neigh | 0.14778 | 0.14778 | 0.14778 | 0.0 | 7.10 Comm | 0.044519 | 0.044519 | 0.044519 | 0.0 | 2.14 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.06 Other | | 0.2619 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 120 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 : 113471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113471 -388.94012 -388.94012 -380.50313 -220.62726 -110.91965 -809.96248 -388.94012 0 113500 -388.95295 -388.95295 -14.966422 -14.554203 -17.345607 -12.999457 -388.95295 0 113600 -388.95503 -388.95503 -28.4363 -18.406648 -29.850033 -37.05222 -388.95503 0 113700 -388.95514 -388.95514 -21.950276 -14.281179 -30.080514 -21.489135 -388.95514 0 113800 -388.95514 -388.95514 -0.65743293 -0.87910085 -0.95530679 -0.13789115 -388.95514 0 113900 -388.95514 -388.95514 -0.81871274 -1.9308468 -0.88888429 0.36359287 -388.95514 0 114000 -388.95514 -388.95514 -0.015105562 0.027549987 -0.026980199 -0.045886475 -388.95514 0 114067 -388.95514 -388.95514 6.2456207e-05 -0.0075933146 0.0089890761 -0.0012083928 -388.95514 0 Loop time of 0.879356 on 1 procs for 596 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.940121781 -388.955141626 -388.955141626 Force two-norm initial, final = 1.04681 1.43906e-05 Force max component initial, final = 0.964902 1.06946e-05 Final line search alpha, max atom move = 1 1.06946e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70893 | 0.70893 | 0.70893 | 0.0 | 80.62 Neigh | 0.057404 | 0.057404 | 0.057404 | 0.0 | 6.53 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.07 Other | | 0.09273 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114067 -389.07452 -389.07452 -379.70789 -213.22472 -101.46261 -824.43634 -389.07452 0 114100 -389.08487 -389.08487 -18.133916 -28.336339 -8.9090564 -17.156354 -389.08487 0 114200 -389.08614 -389.08614 1.5160016 -0.82078024 -3.7237313 9.0925164 -389.08614 0 114300 -389.08616 -389.08616 -0.81164641 -1.7539594 -0.73256114 0.051581357 -389.08616 0 114400 -389.08617 -389.08617 -8.3238865 -10.433384 -14.244645 -0.29363028 -389.08617 0 114500 -389.08617 -389.08617 -0.1986518 -0.24261897 -0.062988427 -0.29034801 -389.08617 0 114600 -389.08617 -389.08617 -0.015063181 0.027153704 -0.070680372 -0.0016628732 -389.08617 0 114700 -389.08617 -389.08617 0.00035157177 -0.0017139092 -0.00037933157 0.0031479561 -389.08617 0 114800 -389.08617 -389.08617 2.484194e-05 -0.00048932485 -0.00021655024 0.00078040091 -389.08617 0 114900 -389.08617 -389.08617 1.0732101e-06 5.5761552e-07 -5.3565746e-08 2.7155806e-06 -389.08617 0 114985 -389.08617 -389.08617 -1.9637972e-08 -1.9576398e-08 -1.9831944e-08 -1.9505573e-08 -389.08617 0 Loop time of 1.31625 on 1 procs for 918 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074521474 -389.086172899 -389.086172899 Force two-norm initial, final = 1.06565 5.11628e-11 Force max component initial, final = 0.981025 2.35785e-11 Final line search alpha, max atom move = 1 2.35785e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 82.83 Neigh | 0.077299 | 0.077299 | 0.077299 | 0.0 | 5.87 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 2.02 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1211 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114985 -389.21398 -389.21398 -349.81477 -192.35426 -117.40869 -739.68137 -389.21398 0 115000 -389.22189 -389.22189 58.513481 241.32232 -41.89819 -23.883684 -389.22189 0 115100 -389.22324 -389.22324 -34.316543 -22.338019 -36.424109 -44.187502 -389.22324 0 115200 -389.22329 -389.22329 0.34301556 -1.9927805 0.57656996 2.4452572 -389.22329 0 115300 -389.22329 -389.22329 0.27821782 0.28828435 0.28281796 0.26355117 -389.22329 0 115342 -389.22329 -389.22329 0.0086261601 0.041403954 0.023584351 -0.039109825 -389.22329 0 Loop time of 0.581387 on 1 procs for 357 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213984766 -389.223289758 -389.223289758 Force two-norm initial, final = 0.969318 9.45807e-05 Force max component initial, final = 0.879455 4.91892e-05 Final line search alpha, max atom move = 1 4.91892e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41145 | 0.41145 | 0.41145 | 0.0 | 70.77 Neigh | 0.082458 | 0.082458 | 0.082458 | 0.0 | 14.18 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 6.55 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.05 Other | | 0.04901 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 129 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115342 -389.34833 -389.34833 -226.80765 -36.543031 -37.941409 -605.9385 -389.34833 0 115400 -389.35487 -389.35487 -1.4839045 20.828569 -29.9059 4.625618 -389.35487 0 115500 -389.35498 -389.35498 3.3435368 -0.71982629 7.4110251 3.3394117 -389.35498 0 115600 -389.35498 -389.35498 0.64378711 -0.85878103 0.36513045 2.4250119 -389.35498 0 115700 -389.35498 -389.35498 -0.15231909 -0.12418419 -0.11463315 -0.21813994 -389.35498 0 115800 -389.35498 -389.35498 0.030713044 0.040524081 0.024503314 0.027111736 -389.35498 0 115879 -389.35498 -389.35498 -0.063547121 -0.05582331 -0.041387893 -0.093430159 -389.35498 0 Loop time of 0.976997 on 1 procs for 537 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348330634 -389.354980475 -389.354980475 Force two-norm initial, final = 0.771544 0.000139374 Force max component initial, final = 0.719986 0.000111043 Final line search alpha, max atom move = 1 0.000111043 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77559 | 0.77559 | 0.77559 | 0.0 | 79.39 Neigh | 0.076766 | 0.076766 | 0.076766 | 0.0 | 7.86 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 3.45 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.012773 | 0.012773 | 0.012773 | 0.0 | 1.31 Other | | 0.07812 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 115879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115879 -389.4657 -389.4657 -117.05437 83.051261 10.450907 -444.66528 -389.4657 0 115900 -389.46941 -389.46941 5.2776829 47.272514 -1.0351875 -30.404278 -389.46941 0 116000 -389.46977 -389.46977 -1.2455279 -2.8351275 -4.4233098 3.5218536 -389.46977 0 116100 -389.46978 -389.46978 -2.2621738 -0.7206734 -5.025143 -1.0407051 -389.46978 0 116200 -389.46978 -389.46978 -1.5941321 -2.4616877 0.78280569 -3.1035144 -389.46978 0 116300 -389.46978 -389.46978 -0.19643283 -0.3026007 -0.07272131 -0.21397648 -389.46978 0 116400 -389.46978 -389.46978 -0.0021468742 -0.00021507239 -0.00036042977 -0.0058651204 -389.46978 0 116500 -389.46978 -389.46978 -0.00015899358 9.0443832e-05 -0.0023501346 0.0017827101 -389.46978 0 116600 -389.46978 -389.46978 6.2534885e-06 7.4804308e-06 4.7735861e-06 6.5064487e-06 -389.46978 0 116686 -389.46978 -389.46978 -1.7668767e-08 -9.3431908e-08 3.4866314e-07 -3.0823753e-07 -389.46978 0 Loop time of 1.39552 on 1 procs for 807 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465702265 -389.469781725 -389.469781725 Force two-norm initial, final = 0.579602 6.00804e-10 Force max component initial, final = 0.52814 4.14018e-10 Final line search alpha, max atom move = 1 4.14018e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 78.93 Neigh | 0.1068 | 0.1068 | 0.1068 | 0.0 | 7.65 Comm | 0.032134 | 0.032134 | 0.032134 | 0.0 | 2.30 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.1541 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 116686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116686 -389.55575 -389.55575 -87.234818 95.79696 32.166295 -389.66771 -389.55575 0 116700 -389.55759 -389.55759 -23.355733 2.7738234 -34.058045 -38.782976 -389.55759 0 116800 -389.55804 -389.55804 -16.659499 -22.539996 -9.2315588 -18.206942 -389.55804 0 116900 -389.55806 -389.55806 -0.44182693 -0.038263369 -0.22857994 -1.0586375 -389.55806 0 117000 -389.55806 -389.55806 -0.31105097 -0.32893707 -0.46779755 -0.13641828 -389.55806 0 117100 -389.55806 -389.55806 -0.10633696 -0.12607881 -0.26291698 0.069984904 -389.55806 0 117200 -389.55806 -389.55806 -0.16034433 -0.10396289 -0.15120292 -0.22586717 -389.55806 0 117300 -389.55806 -389.55806 -0.088470362 -0.12863325 -0.087891845 -0.048885995 -389.55806 0 117400 -389.55806 -389.55806 -0.043745076 -0.035418553 -0.045885055 -0.049931619 -389.55806 0 117491 -389.55806 -389.55806 3.3270941e-05 3.5787219e-05 0.00015388099 -8.9855388e-05 -389.55806 0 Loop time of 1.1416 on 1 procs for 805 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555750707 -389.55805657 -389.55805657 Force two-norm initial, final = 0.503686 8.1966e-07 Force max component initial, final = 0.46271 2.3066e-07 Final line search alpha, max atom move = 1 2.3066e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91949 | 0.91949 | 0.91949 | 0.0 | 80.54 Neigh | 0.064218 | 0.064218 | 0.064218 | 0.0 | 5.63 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 3.06 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1221 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 117491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117491 -389.61304 -389.61304 -97.399588 3.6857191 40.126449 -336.01093 -389.61304 0 117500 -389.61381 -389.61381 38.769075 49.254518 51.450455 15.602252 -389.61381 0 117600 -389.61425 -389.61425 -0.42450976 0.47747285 2.7487419 -4.499744 -389.61425 0 117700 -389.61426 -389.61426 -0.14719932 -0.2454973 -0.14209215 -0.054008507 -389.61426 0 117800 -389.61426 -389.61426 -0.27614518 0.059021229 -0.33425503 -0.55320174 -389.61426 0 117900 -389.61426 -389.61426 -0.037672984 -0.22043192 0.048075208 0.059337759 -389.61426 0 118000 -389.61426 -389.61426 -0.010933772 -0.034027139 -0.033224334 0.034450157 -389.61426 0 118100 -389.61426 -389.61426 -0.011637534 0.019689233 -0.034148034 -0.020453803 -389.61426 0 118195 -389.61426 -389.61426 0.00070388982 -0.010195219 0.0072512065 0.0050556819 -389.61426 0 Loop time of 1.49373 on 1 procs for 704 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613038222 -389.614259169 -389.614259169 Force two-norm initial, final = 0.413628 1.6102e-05 Force max component initial, final = 0.398948 1.21015e-05 Final line search alpha, max atom move = 1 1.21015e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 77.69 Neigh | 0.098333 | 0.098333 | 0.098333 | 0.0 | 6.58 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 3.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.1873 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 96 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 : 118195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118195 -389.64067 -389.64067 -30.417718 -29.709136 55.166209 -116.71023 -389.64067 0 118200 -389.64074 -389.64074 -27.390871 6.1275526 8.6739866 -96.974151 -389.64074 0 118300 -389.6408 -389.6408 -3.4540066 -2.5744789 -3.8305056 -3.9570355 -389.6408 0 118400 -389.6408 -389.6408 0.09933903 -0.14920968 0.25001958 0.19720719 -389.6408 0 118500 -389.6408 -389.6408 0.16659241 0.48068483 -0.067830824 0.086923217 -389.6408 0 118600 -389.6408 -389.6408 -0.0040942446 -0.011215302 -0.12745319 0.12638576 -389.6408 0 118700 -389.6408 -389.6408 8.9874336e-05 -1.6482789e-05 -0.00029738831 0.00058349411 -389.6408 0 118800 -389.6408 -389.6408 1.6833759e-05 2.0650843e-05 2.2475121e-05 7.3753117e-06 -389.6408 0 118900 -389.6408 -389.6408 -3.3795678e-08 -3.5351591e-06 4.0518683e-06 -6.180963e-07 -389.6408 0 119000 -389.6408 -389.6408 1.6545208e-08 5.4703044e-08 3.8846327e-08 -4.3913745e-08 -389.6408 0 119100 -389.6408 -389.6408 3.6888564e-09 1.5590619e-10 1.027419e-09 9.8832439e-09 -389.6408 0 119116 -389.6408 -389.6408 5.3937442e-09 -1.0545442e-09 2.7229573e-09 1.451282e-08 -389.6408 0 Loop time of 1.54646 on 1 procs for 921 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640669921 -389.640797102 -389.640797102 Force two-norm initial, final = 0.159939 2.18987e-11 Force max component initial, final = 0.138551 1.72303e-11 Final line search alpha, max atom move = 1 1.72303e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 80.96 Neigh | 0.021729 | 0.021729 | 0.021729 | 0.0 | 1.41 Comm | 0.054972 | 0.054972 | 0.054972 | 0.0 | 3.55 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.06 Other | | 0.2167 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 119116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119116 -389.64311 -389.64311 1.5622719 -52.76086 64.224348 -6.7766724 -389.64311 0 119200 -389.64312 -389.64312 0.011489785 0.0013354062 0.01103061 0.022103338 -389.64312 0 119300 -389.64312 -389.64312 0.036975625 0.03118335 0.029233347 0.05051018 -389.64312 0 119400 -389.64312 -389.64312 0.0068622922 0.0038029879 0.0078384095 0.008945479 -389.64312 0 119500 -389.64312 -389.64312 -4.1619813e-06 -2.9613343e-05 2.3927334e-05 -6.799935e-06 -389.64312 0 119600 -389.64312 -389.64312 -4.9446706e-06 -9.667558e-06 -5.5128072e-07 -4.615173e-06 -389.64312 0 119700 -389.64312 -389.64312 -1.4053056e-07 -1.9060813e-07 6.5663718e-08 -2.9664727e-07 -389.64312 0 119800 -389.64312 -389.64312 -9.860399e-08 1.855978e-08 1.9338991e-08 -3.3371074e-07 -389.64312 0 119866 -389.64312 -389.64312 -1.1817013e-09 -4.8783829e-09 -3.9853051e-09 5.318584e-09 -389.64312 0 Loop time of 1.02081 on 1 procs for 750 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643109513 -389.643115828 -389.643115828 Force two-norm initial, final = 0.0990028 2.29252e-11 Force max component initial, final = 0.0762399 7.73215e-12 Final line search alpha, max atom move = 1 7.73215e-12 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87625 | 0.87625 | 0.87625 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 2.08 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.1225 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119866 -389.62555 -389.62555 23.010639 6.7284208 -14.775104 77.0786 -389.62555 0 119900 -389.6256 -389.6256 6.135347 9.7651528 3.6160224 5.0248659 -389.6256 0 120000 -389.6256 -389.6256 -0.34088398 -0.4004822 -0.40597144 -0.21619831 -389.6256 0 120100 -389.6256 -389.6256 -0.21812553 -0.087794445 -0.45767414 -0.10890801 -389.6256 0 120200 -389.6256 -389.6256 -0.23893684 -0.28128388 -0.468088 0.032561369 -389.6256 0 120300 -389.6256 -389.6256 -0.00068762407 0.0012099249 0.0012308057 -0.0045036028 -389.6256 0 120400 -389.6256 -389.6256 -0.0015026674 -0.0017085339 -0.001196842 -0.0016026262 -389.6256 0 120500 -389.6256 -389.6256 -1.8322399e-06 -8.3332913e-07 -2.4315589e-06 -2.2318317e-06 -389.6256 0 120600 -389.6256 -389.6256 -2.9915774e-08 1.1712233e-08 -1.0555575e-06 9.5409793e-07 -389.6256 0 120700 -389.6256 -389.6256 -3.4185284e-09 1.0186125e-08 -1.0315558e-08 -1.0126152e-08 -389.6256 0 120746 -389.6256 -389.6256 -3.444152e-09 1.2647914e-09 -8.8628104e-09 -2.7344369e-09 -389.6256 0 Loop time of 1.41346 on 1 procs for 880 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625551637 -389.625603796 -389.625603796 Force two-norm initial, final = 0.0955091 3.14053e-11 Force max component initial, final = 0.0914991 1.05217e-11 Final line search alpha, max atom move = 1 1.05217e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 85.93 Neigh | 0.0037386 | 0.0037386 | 0.0037386 | 0.0 | 0.26 Comm | 0.043248 | 0.043248 | 0.043248 | 0.0 | 3.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1508 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 120746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120746 -389.60426 -389.60426 51.145304 -68.386726 83.334391 138.48825 -389.60426 0 120800 -389.60446 -389.60446 -8.9992057 -12.271768 -7.8884281 -6.8374213 -389.60446 0 120900 -389.60447 -389.60447 0.035766116 0.05087484 0.034792313 0.021631194 -389.60447 0 121000 -389.60447 -389.60447 -0.066296013 -0.053973602 -0.059394435 -0.08552 -389.60447 0 121100 -389.60447 -389.60447 -0.070950222 -0.10082629 -0.046859707 -0.065164673 -389.60447 0 121200 -389.60447 -389.60447 -1.5534011e-05 0.00015180543 -0.00024282014 4.4412679e-05 -389.60447 0 121300 -389.60447 -389.60447 -4.3909673e-06 -1.9577832e-06 -5.8043262e-06 -5.4107925e-06 -389.60447 0 121400 -389.60447 -389.60447 -1.9743616e-07 -1.0106459e-07 -1.6508519e-07 -3.2615871e-07 -389.60447 0 121500 -389.60447 -389.60447 3.2853437e-09 1.7614437e-09 2.3245657e-09 5.7700217e-09 -389.60447 0 121517 -389.60447 -389.60447 -7.715982e-09 -5.8818159e-09 -9.5268281e-09 -7.7393021e-09 -389.60447 0 Loop time of 1.19038 on 1 procs for 771 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604262714 -389.604465289 -389.604465289 Force two-norm initial, final = 0.212703 1.74482e-11 Force max component initial, final = 0.164403 1.13095e-11 Final line search alpha, max atom move = 1 1.13095e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 87.37 Neigh | 0.0049691 | 0.0049691 | 0.0049691 | 0.0 | 0.42 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 1.49 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.1267 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 121517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121517 -389.57123 -389.57123 50.157476 -120.89527 67.533923 203.83378 -389.57123 0 121600 -389.5716 -389.5716 3.7584526 2.9216717 4.8416673 3.5120187 -389.5716 0 121700 -389.57161 -389.57161 0.025736384 0.055460558 -0.09794802 0.11969661 -389.57161 0 121800 -389.57161 -389.57161 0.013903789 -0.0011747387 0.0082274872 0.034658617 -389.57161 0 121900 -389.57161 -389.57161 0.0054044777 -0.017437444 -0.036098136 0.069749013 -389.57161 0 122000 -389.57161 -389.57161 1.0538392e-05 -3.4896383e-05 -2.466381e-05 9.1175369e-05 -389.57161 0 122082 -389.57161 -389.57161 2.4100597e-06 -4.6024873e-05 2.0457483e-05 3.2797569e-05 -389.57161 0 Loop time of 0.987421 on 1 procs for 565 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571233416 -389.571610938 -389.571610938 Force two-norm initial, final = 0.29803 7.8678e-08 Force max component initial, final = 0.241991 5.46543e-08 Final line search alpha, max atom move = 1 5.46543e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82534 | 0.82534 | 0.82534 | 0.0 | 83.59 Neigh | 0.049619 | 0.049619 | 0.049619 | 0.0 | 5.03 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 1.40 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.09796 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 122082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122082 -389.53286 -389.53286 -5.6884706 -204.04794 16.494937 170.48759 -389.53286 0 122100 -389.53311 -389.53311 7.6167816 25.673566 1.0641227 -3.8873434 -389.53311 0 122200 -389.53315 -389.53315 1.94671 2.7008785 1.9214387 1.2178128 -389.53315 0 122300 -389.53316 -389.53316 1.5573718 1.7889197 0.70603262 2.1771631 -389.53316 0 122400 -389.53316 -389.53316 1.3635845 0.89219052 1.5383029 1.6602601 -389.53316 0 122500 -389.53316 -389.53316 0.2608929 0.15450813 0.30780902 0.32036156 -389.53316 0 122570 -389.53316 -389.53316 -0.050912546 -0.080437133 -0.058452919 -0.013847585 -389.53316 0 Loop time of 0.933182 on 1 procs for 488 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532855655 -389.533162689 -389.533162689 Force two-norm initial, final = 0.319911 0.000125647 Force max component initial, final = 0.242261 9.55253e-05 Final line search alpha, max atom move = 1 9.55253e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74915 | 0.74915 | 0.74915 | 0.0 | 80.28 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 1.11 Comm | 0.027935 | 0.027935 | 0.027935 | 0.0 | 2.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.1451 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 122570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122570 -389.49372 -389.49372 -59.082148 -230.4373 -29.399577 82.590435 -389.49372 0 122600 -389.49384 -389.49384 0.70195629 2.1293668 -1.077587 1.054089 -389.49384 0 122700 -389.49385 -389.49385 -0.073144049 -0.21351649 0.048993671 -0.05490933 -389.49385 0 122800 -389.49385 -389.49385 -0.34335197 -0.459196 -0.40363071 -0.16722919 -389.49385 0 122900 -389.49385 -389.49385 -0.052049788 -0.055632203 -0.13538233 0.034865172 -389.49385 0 123000 -389.49385 -389.49385 3.7712775e-05 -0.00032907082 0.00017335468 0.00026885447 -389.49385 0 123100 -389.49385 -389.49385 1.2904746e-06 0.00017146357 4.5180162e-05 -0.00021277231 -389.49385 0 123200 -389.49385 -389.49385 4.2722923e-07 8.4672959e-06 -8.1755603e-06 9.8995208e-07 -389.49385 0 123300 -389.49385 -389.49385 2.3903636e-07 3.5466773e-07 2.5121838e-07 1.1122296e-07 -389.49385 0 123400 -389.49385 -389.49385 -4.6910952e-08 -4.4739571e-08 -7.4224505e-08 -2.1768779e-08 -389.49385 0 123500 -389.49385 -389.49385 1.0904162e-10 -6.822467e-09 2.7598901e-09 4.3897018e-09 -389.49385 0 123591 -389.49385 -389.49385 1.103295e-09 5.7796764e-10 2.1279613e-09 6.0395609e-10 -389.49385 0 Loop time of 1.28972 on 1 procs for 1021 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 = -389.49371622 -389.493851989 -389.493851989 Force two-norm initial, final = 0.294697 3.32967e-12 Force max component initial, final = 0.273594 2.52632e-12 Final line search alpha, max atom move = 1 2.52632e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 88.07 Neigh | 0.012511 | 0.012511 | 0.012511 | 0.0 | 0.97 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.22 Output | 0.012411 | 0.012411 | 0.012411 | 0.0 | 0.96 Modify | 0.01561 | 0.01561 | 0.01561 | 0.0 | 1.21 Other | | 0.08472 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 123591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123591 -389.45701 -389.45701 -13.352458 -123.1696 -32.40061 115.51283 -389.45701 0 123600 -389.45712 -389.45712 14.535171 46.389868 16.081346 -18.8657 -389.45712 0 123700 -389.45717 -389.45717 -0.036099367 -0.050263041 -0.067540814 0.0095057547 -389.45717 0 123800 -389.45717 -389.45717 0.10555116 0.37181008 -0.23425861 0.17910201 -389.45717 0 123900 -389.45717 -389.45717 0.041261405 0.055741098 0.031606472 0.036436645 -389.45717 0 124000 -389.45717 -389.45717 -0.0044128568 -0.0026522234 0.0046305261 -0.015216873 -389.45717 0 124100 -389.45717 -389.45717 0.00038533484 0.00043335017 0.00031868052 0.00040397384 -389.45717 0 124200 -389.45717 -389.45717 1.7890784e-08 -8.8769941e-08 -4.3812809e-08 1.862551e-07 -389.45717 0 124300 -389.45717 -389.45717 3.8385608e-08 3.4508859e-08 4.626869e-08 3.4379276e-08 -389.45717 0 124339 -389.45717 -389.45717 -1.4847896e-09 -2.0302825e-09 -1.6333461e-09 -7.9074014e-10 -389.45717 0 Loop time of 1.06263 on 1 procs for 748 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457008242 -389.457174275 -389.457174275 Force two-norm initial, final = 0.207946 7.59179e-12 Force max component initial, final = 0.146228 2.41067e-12 Final line search alpha, max atom move = 1 2.41067e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93508 | 0.93508 | 0.93508 | 0.0 | 88.00 Neigh | 0.0099769 | 0.0099769 | 0.0099769 | 0.0 | 0.94 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.59 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.09972 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 124339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124339 -389.42734 -389.42734 78.941556 86.898244 -16.845949 166.77237 -389.42734 0 124400 -389.4276 -389.4276 1.2482898 -8.1622446 -1.8198711 13.726985 -389.4276 0 124500 -389.42761 -389.42761 -0.098466782 -0.088344388 -0.29599643 0.088940472 -389.42761 0 124600 -389.42761 -389.42761 -0.003231895 -0.024767626 -0.013992573 0.029064514 -389.42761 0 124700 -389.42761 -389.42761 -0.10955266 -0.17590422 -0.15578013 0.0030263724 -389.42761 0 124800 -389.42761 -389.42761 0.031721614 0.0046079382 0.023716769 0.066840134 -389.42761 0 124900 -389.42761 -389.42761 -0.0086816165 0.011362735 -0.0065595411 -0.030848044 -389.42761 0 124931 -389.42761 -389.42761 -0.00011073281 0.0001899212 -0.0060625214 0.0055404018 -389.42761 0 Loop time of 0.818525 on 1 procs for 592 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427338791 -389.427609456 -389.427609456 Force two-norm initial, final = 0.229265 2.03593e-05 Force max component initial, final = 0.197994 7.19941e-06 Final line search alpha, max atom move = 1 7.19941e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65652 | 0.65652 | 0.65652 | 0.0 | 80.21 Neigh | 0.016931 | 0.016931 | 0.016931 | 0.0 | 2.07 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 2.48 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.07 Other | | 0.1241 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124931 -389.40823 -389.40823 82.165083 119.36403 -20.738552 147.86977 -389.40823 0 125000 -389.4084 -389.4084 -2.754288 -0.01903087 -7.1713574 -1.0724757 -389.4084 0 125100 -389.4084 -389.4084 0.039034637 -0.023563855 0.13735216 0.0033156111 -389.4084 0 125200 -389.4084 -389.4084 0.0012079764 0.0016506394 0.0019192363 5.4053468e-05 -389.4084 0 125300 -389.4084 -389.4084 0.00013520777 0.0004350171 -0.00022444911 0.00019505531 -389.4084 0 125400 -389.4084 -389.4084 -1.2094175e-08 -9.0733282e-07 4.0176957e-07 4.6928073e-07 -389.4084 0 125464 -389.4084 -389.4084 -1.4561368e-08 -1.5341384e-08 -2.3484845e-08 -4.857876e-09 -389.4084 0 Loop time of 0.740423 on 1 procs for 533 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408233474 -389.408404571 -389.408404571 Force two-norm initial, final = 0.229419 3.79491e-11 Force max component initial, final = 0.175574 2.7892e-11 Final line search alpha, max atom move = 1 2.7892e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60715 | 0.60715 | 0.60715 | 0.0 | 82.00 Neigh | 0.030804 | 0.030804 | 0.030804 | 0.0 | 4.16 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 3.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.07812 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 125464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125464 -389.39484 -389.39484 36.482187 15.469626 -20.1219 114.09883 -389.39484 0 125500 -389.39491 -389.39491 -0.64688101 0.2088242 -0.90423559 -1.2452316 -389.39491 0 125600 -389.39491 -389.39491 0.020127741 0.2040971 -0.007794893 -0.13591899 -389.39491 0 125700 -389.39491 -389.39491 0.066956977 0.055842129 -0.11562087 0.26064967 -389.39491 0 125800 -389.39491 -389.39491 -0.0081566296 0.020114206 -0.017472028 -0.027112068 -389.39491 0 125900 -389.39491 -389.39491 0.00011937816 -0.00081169813 -0.0023995914 0.003569424 -389.39491 0 126000 -389.39491 -389.39491 -7.9838599e-07 3.5656533e-05 1.0992051e-05 -4.9043742e-05 -389.39491 0 126100 -389.39491 -389.39491 -4.2931128e-07 -3.9274009e-07 -4.6416728e-07 -4.3102648e-07 -389.39491 0 126200 -389.39491 -389.39491 -5.8437235e-09 -4.6598758e-09 -8.4121667e-09 -4.4591279e-09 -389.39491 0 126221 -389.39491 -389.39491 -7.7863299e-09 -7.2617992e-09 -5.6344672e-09 -1.0462723e-08 -389.39491 0 Loop time of 1.22089 on 1 procs for 757 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394842312 -389.394914385 -389.394914385 Force two-norm initial, final = 0.139797 1.86563e-11 Force max component initial, final = 0.135491 1.24235e-11 Final line search alpha, max atom move = 1 1.24235e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96132 | 0.96132 | 0.96132 | 0.0 | 78.74 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 3.06 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 1.76 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1998 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 126221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126221 -389.38256 -389.38256 20.473645 -36.117655 -4.8419975 102.38059 -389.38256 0 126300 -389.38262 -389.38262 0.61279799 1.2661683 0.94527219 -0.37304655 -389.38262 0 126400 -389.38262 -389.38262 0.0082198501 0.053420208 0.095854685 -0.12461534 -389.38262 0 126500 -389.38262 -389.38262 -9.5305689e-05 0.029975416 -0.0041336963 -0.026127637 -389.38262 0 126600 -389.38262 -389.38262 0.000131901 0.00053027216 5.7092546e-05 -0.00019166172 -389.38262 0 126700 -389.38262 -389.38262 6.1485972e-05 0.00010858112 0.00016020426 -8.4327461e-05 -389.38262 0 126800 -389.38262 -389.38262 -2.8629554e-09 -1.1426923e-06 -2.2345848e-07 1.3575619e-06 -389.38262 0 126900 -389.38262 -389.38262 7.738361e-08 7.0074673e-08 9.9515827e-08 6.2560331e-08 -389.38262 0 127000 -389.38262 -389.38262 5.6393637e-09 3.7373675e-09 5.7591878e-09 7.4215359e-09 -389.38262 0 127024 -389.38262 -389.38262 -1.6559452e-10 -3.6608496e-10 1.2775382e-09 -1.4082368e-09 -389.38262 0 Loop time of 1.23028 on 1 procs for 803 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382562898 -389.382616425 -389.382616425 Force two-norm initial, final = 0.129621 5.51588e-12 Force max component initial, final = 0.121582 1.6722e-12 Final line search alpha, max atom move = 1 1.6722e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 83.33 Neigh | 0.039135 | 0.039135 | 0.039135 | 0.0 | 3.18 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 3.57 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.07 Other | | 0.1211 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 127024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127024 -389.37647 -389.37647 -21.627973 -130.94278 -3.1559444 69.214807 -389.37647 0 127100 -389.37652 -389.37652 0.93534437 1.3828139 -0.42541701 1.8486362 -389.37652 0 127200 -389.37652 -389.37652 0.38155404 0.47034379 0.28048399 0.39383435 -389.37652 0 127300 -389.37652 -389.37652 0.15217345 0.33735916 0.16366984 -0.044508643 -389.37652 0 127400 -389.37652 -389.37652 -0.14646368 -0.093060218 -0.081777497 -0.26455332 -389.37652 0 127500 -389.37652 -389.37652 0.03892139 0.058825947 0.04011476 0.017823464 -389.37652 0 127600 -389.37652 -389.37652 0.017044876 -0.019280907 0.016834934 0.053580602 -389.37652 0 127700 -389.37652 -389.37652 0.035218422 0.011755438 0.03362014 0.060279688 -389.37652 0 127800 -389.37652 -389.37652 0.00015957512 -0.00048859582 0.00070295522 0.00026436596 -389.37652 0 127900 -389.37652 -389.37652 1.8010084e-08 1.756205e-06 -1.0956849e-06 -6.0648982e-07 -389.37652 0 128000 -389.37652 -389.37652 -1.7859358e-08 -1.6451776e-08 -1.4153816e-08 -2.2972482e-08 -389.37652 0 128001 -389.37652 -389.37652 4.2288253e-09 9.091833e-09 3.0475348e-08 -2.6880705e-08 -389.37652 0 Loop time of 1.48358 on 1 procs for 977 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376470299 -389.376519033 -389.376519033 Force two-norm initial, final = 0.176772 4.96541e-11 Force max component initial, final = 0.155506 3.61905e-11 Final line search alpha, max atom move = 1 3.61905e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 85.70 Neigh | 0.019327 | 0.019327 | 0.019327 | 0.0 | 1.30 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 1.54 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.07 Other | | 0.1688 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128001 -389.38071 -389.38071 -11.024644 -98.170904 -2.021844 67.118816 -389.38071 0 128100 -389.38078 -389.38078 -0.051030252 0.8287416 -0.64175878 -0.34007357 -389.38078 0 128200 -389.38078 -389.38078 -0.48388611 -0.47413315 -0.76770205 -0.20982312 -389.38078 0 128300 -389.38078 -389.38078 0.11985417 0.078043519 0.21844728 0.063071723 -389.38078 0 128400 -389.38078 -389.38078 -0.12965788 -0.096699874 -0.20685253 -0.085421225 -389.38078 0 128494 -389.38078 -389.38078 0.0013839787 0.0046515088 0.0017684935 -0.0022680661 -389.38078 0 Loop time of 1.02158 on 1 procs for 493 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380711969 -389.3807799 -389.3807799 Force two-norm initial, final = 0.143999 6.58667e-06 Force max component initial, final = 0.116584 5.5247e-06 Final line search alpha, max atom move = 1 5.5247e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86611 | 0.86611 | 0.86611 | 0.0 | 84.78 Neigh | 0.0058084 | 0.0058084 | 0.0058084 | 0.0 | 0.57 Comm | 0.060888 | 0.060888 | 0.060888 | 0.0 | 5.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.08812 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 128494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128494 -389.39242 -389.39242 81.856882 105.88711 13.559384 126.12416 -389.39242 0 128500 -389.39246 -389.39246 -30.474661 -28.151171 -40.220494 -23.052318 -389.39246 0 128600 -389.39251 -389.39251 0.88032062 0.59034168 0.82725575 1.2233644 -389.39251 0 128700 -389.39251 -389.39251 0.06015263 -0.0013499417 0.23340691 -0.051599083 -389.39251 0 128800 -389.39251 -389.39251 0.036095311 0.11845196 -0.038409401 0.028243371 -389.39251 0 128900 -389.39251 -389.39251 -0.0012231484 -0.00065654269 -0.00096943663 -0.0020434658 -389.39251 0 128928 -389.39251 -389.39251 -0.0011823959 0.0012465659 0.0035414982 -0.0083352517 -389.39251 0 Loop time of 0.631269 on 1 procs for 434 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 = -389.392417268 -389.392509481 -389.392509481 Force two-norm initial, final = 0.19745 1.27115e-05 Force max component initial, final = 0.14978 9.89863e-06 Final line search alpha, max atom move = 1 9.89863e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51705 | 0.51705 | 0.51705 | 0.0 | 81.91 Neigh | 0.03615 | 0.03615 | 0.03615 | 0.0 | 5.73 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 4.24 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.07 Other | | 0.05077 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 128928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128928 -389.40802 -389.40802 138.33123 208.89772 16.239323 189.85666 -389.40802 0 129000 -389.40823 -389.40823 1.3973835 1.9899008 3.5068573 -1.3046077 -389.40823 0 129100 -389.40824 -389.40824 1.5561927 2.947343 1.0617656 0.65946953 -389.40824 0 129200 -389.40824 -389.40824 1.1952579 1.4457338 2.0344295 0.10561029 -389.40824 0 129300 -389.40824 -389.40824 -0.039824908 -1.3480356 0.33606998 0.89249089 -389.40824 0 129400 -389.40824 -389.40824 0.067406195 0.074705216 0.014201319 0.11331205 -389.40824 0 129465 -389.40824 -389.40824 -0.013327942 -0.017621948 -0.0064651186 -0.015896759 -389.40824 0 Loop time of 0.805735 on 1 procs for 537 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408024978 -389.408240199 -389.408240199 Force two-norm initial, final = 0.336615 3.4757e-05 Force max component initial, final = 0.248105 2.09298e-05 Final line search alpha, max atom move = 1 2.09298e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64091 | 0.64091 | 0.64091 | 0.0 | 79.54 Neigh | 0.050296 | 0.050296 | 0.050296 | 0.0 | 6.24 Comm | 0.060758 | 0.060758 | 0.060758 | 0.0 | 7.54 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.05314 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129465 -389.42525 -389.42525 149.41287 176.76957 23.267472 248.20158 -389.42525 0 129500 -389.42553 -389.42553 5.760696 5.4178983 5.6361931 6.2279968 -389.42553 0 129600 -389.42563 -389.42563 -0.4464388 -0.72498777 -0.15468077 -0.45964787 -389.42563 0 129700 -389.42564 -389.42564 0.22896371 -1.1323278 -0.032650507 1.8518695 -389.42564 0 129800 -389.42564 -389.42564 0.66195918 0.6650674 0.49605501 0.82475512 -389.42564 0 129900 -389.42564 -389.42564 0.0085724162 -0.029830301 -0.046306377 0.10185393 -389.42564 0 130000 -389.42564 -389.42564 0.0010356423 0.0011726447 0.0010029727 0.00093130938 -389.42564 0 130100 -389.42564 -389.42564 8.0415721e-07 2.4835018e-06 5.4944353e-06 -5.5654655e-06 -389.42564 0 130200 -389.42564 -389.42564 4.6323174e-06 4.7382412e-06 4.591768e-06 4.5669431e-06 -389.42564 0 130300 -389.42564 -389.42564 1.9005993e-08 8.6460222e-08 6.6150109e-09 -3.6057253e-08 -389.42564 0 130380 -389.42564 -389.42564 -1.4832414e-09 -1.6355895e-09 -1.2251106e-09 -1.5890243e-09 -389.42564 0 Loop time of 1.33389 on 1 procs for 915 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 = -389.425245125 -389.425636581 -389.425636581 Force two-norm initial, final = 0.36422 4.26991e-12 Force max component initial, final = 0.294843 1.94319e-12 Final line search alpha, max atom move = 1 1.94319e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 82.68 Neigh | 0.06251 | 0.06251 | 0.06251 | 0.0 | 4.69 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.07 Other | | 0.1447 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 64 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 : 130380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130380 -389.44183 -389.44183 143.06214 106.46666 27.091375 295.62837 -389.44183 0 130400 -389.44234 -389.44234 -2.5398769 5.48259 -36.174373 23.072152 -389.44234 0 130500 -389.44264 -389.44264 0.9433559 1.1293773 -3.3464381 5.0471286 -389.44264 0 130600 -389.44265 -389.44265 0.10824449 0.25313987 0.056071822 0.015521763 -389.44265 0 130700 -389.44265 -389.44265 0.34413354 0.45222589 -0.15964599 0.73982073 -389.44265 0 130800 -389.44265 -389.44265 -0.26307376 -0.40501028 -0.23452258 -0.14968842 -389.44265 0 130900 -389.44265 -389.44265 -0.039563498 -0.04447182 -0.10327866 0.029059987 -389.44265 0 131000 -389.44265 -389.44265 0.010306127 -0.011544897 -0.0044391371 0.046902416 -389.44265 0 131010 -389.44265 -389.44265 0.0047655532 0.010401068 -0.0055181657 0.009413757 -389.44265 0 Loop time of 0.932444 on 1 procs for 630 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441832173 -389.442651661 -389.442651661 Force two-norm initial, final = 0.376286 2.79613e-05 Force max component initial, final = 0.351267 1.23626e-05 Final line search alpha, max atom move = 1 1.23626e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7251 | 0.7251 | 0.7251 | 0.0 | 77.76 Neigh | 0.051217 | 0.051217 | 0.051217 | 0.0 | 5.49 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.52 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.1225 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 131010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131010 -389.45533 -389.45533 -17.365018 -21.383868 5.6277471 -36.338932 -389.45533 0 131100 -389.45537 -389.45537 -0.57212355 -3.2975652 -0.87094927 2.4521439 -389.45537 0 131200 -389.45537 -389.45537 0.026008019 -0.036403871 0.09621727 0.018210657 -389.45537 0 131300 -389.45537 -389.45537 -0.00019077835 -0.00021764942 -0.00018876453 -0.0001659211 -389.45537 0 131400 -389.45537 -389.45537 1.7734763e-06 1.7658511e-06 1.6965651e-06 1.8580128e-06 -389.45537 0 131500 -389.45537 -389.45537 2.113374e-07 2.6863807e-07 1.5176815e-07 2.1360597e-07 -389.45537 0 131599 -389.45537 -389.45537 2.7715318e-08 3.3691483e-08 4.0145925e-08 9.3085447e-09 -389.45537 0 Loop time of 0.847204 on 1 procs for 589 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 = -389.455331299 -389.455373161 -389.455373161 Force two-norm initial, final = 0.0536948 6.3557e-11 Force max component initial, final = 0.043192 4.77131e-11 Final line search alpha, max atom move = 1 4.77131e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73105 | 0.73105 | 0.73105 | 0.0 | 86.29 Neigh | 0.0094075 | 0.0094075 | 0.0094075 | 0.0 | 1.11 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.21 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.08715 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 131599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131599 -389.45864 -389.45864 13.907598 -0.86977855 11.449011 31.143562 -389.45864 0 131600 -389.45864 -389.45864 -8.6288424 -16.784816 -10.263465 1.1617534 -389.45864 0 131700 -389.45865 -389.45865 1.4806013 0.4374294 2.2343537 1.7700208 -389.45865 0 131800 -389.45865 -389.45865 0.39926258 0.38640878 0.26082134 0.55055762 -389.45865 0 131900 -389.45865 -389.45865 0.27919732 0.122237 0.69146921 0.023885733 -389.45865 0 132000 -389.45865 -389.45865 0.15446444 0.15424503 0.159565 0.14958329 -389.45865 0 132100 -389.45865 -389.45865 0.00094568485 0.0010418984 0.0010670316 0.00072812458 -389.45865 0 132200 -389.45865 -389.45865 2.0665657e-05 2.5150534e-05 -2.5030176e-05 6.1876612e-05 -389.45865 0 132300 -389.45865 -389.45865 1.6195411e-09 -5.6649534e-09 1.0530349e-09 9.4705418e-09 -389.45865 0 132400 -389.45865 -389.45865 -6.7485632e-10 -1.0257231e-08 9.1306615e-09 -8.9799927e-10 -389.45865 0 132441 -389.45865 -389.45865 -5.143626e-10 1.8623306e-09 -2.9308014e-09 -4.7461706e-10 -389.45865 0 Loop time of 1.34189 on 1 procs for 842 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458643047 -389.458648608 -389.458648608 Force two-norm initial, final = 0.0396605 1.01977e-11 Force max component initial, final = 0.0370151 3.48343e-12 Final line search alpha, max atom move = 1 3.48343e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 84.77 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 0.94 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 3.49 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Other | | 0.1437 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 132441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132441 -389.4464 -389.4464 -162.02938 -123.1234 -20.703268 -342.26148 -389.4464 0 132500 -389.44717 -389.44717 -21.447296 9.9670935 -25.657516 -48.651466 -389.44717 0 132600 -389.44726 -389.44726 4.4242766 2.0707352 6.433304 4.7687906 -389.44726 0 132700 -389.44726 -389.44726 -0.17472141 -1.1773288 0.60485825 0.048306368 -389.44726 0 132800 -389.44727 -389.44727 0.022149163 0.020624837 0.017250908 0.028571742 -389.44727 0 132900 -389.44727 -389.44727 -0.081272614 -0.15657979 -0.10736489 0.020126845 -389.44727 0 133000 -389.44727 -389.44727 -0.021635703 -0.022427442 -0.019851722 -0.022627944 -389.44727 0 133100 -389.44727 -389.44727 -0.0089018925 -0.0064223947 -0.0069636822 -0.013319601 -389.44727 0 133158 -389.44727 -389.44727 -0.0002191635 -0.0028619385 0.0041543129 -0.0019498648 -389.44727 0 Loop time of 1.24991 on 1 procs for 717 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446397481 -389.447265036 -389.447265036 Force two-norm initial, final = 0.434837 6.44749e-06 Force max component initial, final = 0.406799 4.93548e-06 Final line search alpha, max atom move = 1 4.93548e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 82.43 Neigh | 0.061992 | 0.061992 | 0.061992 | 0.0 | 4.96 Comm | 0.031631 | 0.031631 | 0.031631 | 0.0 | 2.53 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.07 Other | | 0.125 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 133158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133158 -389.41484 -389.41484 -129.08431 -139.74567 -25.6245 -221.88277 -389.41484 0 133200 -389.41509 -389.41509 -0.39027546 7.0330759 0.49692045 -8.7008228 -389.41509 0 133300 -389.41513 -389.41513 -0.4765366 -0.58929822 -0.87067263 0.030361053 -389.41513 0 133400 -389.41513 -389.41513 -0.60042825 -0.32006634 -1.2902604 -0.19095803 -389.41513 0 133500 -389.41513 -389.41513 -0.37992356 -0.4805833 -0.61090764 -0.048279745 -389.41513 0 133600 -389.41513 -389.41513 -0.0088139184 -0.028528688 -0.0015752967 0.0036622294 -389.41513 0 133700 -389.41513 -389.41513 3.5779806e-05 0.00012989102 -9.0987667e-05 6.8436067e-05 -389.41513 0 133800 -389.41513 -389.41513 -0.00014594145 -0.00010892257 -0.000155115 -0.00017378678 -389.41513 0 133900 -389.41513 -389.41513 2.7338033e-08 -1.908741e-06 3.6075916e-06 -1.6168364e-06 -389.41513 0 134000 -389.41513 -389.41513 -2.8163617e-08 -3.0006867e-08 -3.096273e-08 -2.3521254e-08 -389.41513 0 134027 -389.41513 -389.41513 5.9732147e-08 3.5231121e-08 4.6306293e-08 9.7659027e-08 -389.41513 0 Loop time of 1.64375 on 1 procs for 869 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414839509 -389.415128135 -389.415128135 Force two-norm initial, final = 0.314908 1.35366e-10 Force max component initial, final = 0.263638 1.16041e-10 Final line search alpha, max atom move = 1 1.16041e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 81.87 Neigh | 0.037565 | 0.037565 | 0.037565 | 0.0 | 2.29 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 4.15 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.1911 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 134027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134027 -389.3541 -389.3541 12.076032 -71.742761 -27.718619 135.68948 -389.3541 0 134100 -389.35508 -389.35508 8.8959455 19.527622 10.910001 -3.7497868 -389.35508 0 134200 -389.35508 -389.35508 0.85784484 0.59406204 1.2432696 0.73620289 -389.35508 0 134300 -389.35508 -389.35508 0.67217571 1.3607673 0.88950146 -0.2337416 -389.35508 0 134400 -389.35508 -389.35508 0.060256447 0.10061606 0.0813118 -0.0011585172 -389.35508 0 134500 -389.35508 -389.35508 0.0010105246 0.0024501397 -0.0023798783 0.0029613124 -389.35508 0 134600 -389.35508 -389.35508 -0.00029950607 -0.00028451372 -0.00066635166 5.234716e-05 -389.35508 0 134700 -389.35508 -389.35508 -4.1534886e-05 -4.6448347e-05 -4.3674902e-05 -3.4481408e-05 -389.35508 0 134800 -389.35508 -389.35508 4.8780034e-08 -2.4520254e-07 4.847267e-08 3.4306997e-07 -389.35508 0 134900 -389.35508 -389.35508 4.492948e-09 2.8569982e-09 -7.1977311e-09 1.7819577e-08 -389.35508 0 135000 -389.35508 -389.35508 3.839081e-09 3.6370352e-10 6.2093982e-09 4.9441413e-09 -389.35508 0 135087 -389.35508 -389.35508 -7.6202189e-09 -7.8363858e-09 -1.3283374e-08 -1.7408963e-09 -389.35508 0 Loop time of 1.63156 on 1 procs for 1060 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354098335 -389.355084154 -389.355084154 Force two-norm initial, final = 0.221618 1.85569e-11 Force max component initial, final = 0.161193 1.57801e-11 Final line search alpha, max atom move = 1 1.57801e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 87.29 Neigh | 0.040799 | 0.040799 | 0.040799 | 0.0 | 2.50 Comm | 0.023978 | 0.023978 | 0.023978 | 0.0 | 1.47 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1413 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 135087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135087 -389.26535 -389.26535 158.22453 26.056621 0.30426123 448.31271 -389.26535 0 135100 -389.26842 -389.26842 -36.67805 -43.034408 -40.36305 -26.636691 -389.26842 0 135200 -389.26891 -389.26891 -2.8104902 -3.1977357 -5.4388383 0.20510351 -389.26891 0 135300 -389.26892 -389.26892 -1.4585339 -2.6261664 -1.9706173 0.22118205 -389.26892 0 135400 -389.26893 -389.26893 -1.6916941 -1.2633766 -1.3818846 -2.4298211 -389.26893 0 135500 -389.26893 -389.26893 -1.2143571 -1.4448189 -1.446234 -0.7520183 -389.26893 0 135600 -389.26893 -389.26893 0.025548115 -0.20178254 0.18293643 0.09549045 -389.26893 0 135700 -389.26893 -389.26893 0.11590492 0.18772295 -0.037969892 0.19796171 -389.26893 0 135800 -389.26893 -389.26893 0.012633898 -0.11205147 0.039930969 0.1100222 -389.26893 0 135900 -389.26893 -389.26893 0.00054890261 0.00067216418 0.00079591914 0.0001786245 -389.26893 0 136000 -389.26893 -389.26893 2.5757785e-06 6.4348795e-05 3.7969299e-05 -9.4590759e-05 -389.26893 0 136100 -389.26893 -389.26893 -1.7988263e-05 -2.8326771e-05 6.516164e-06 -3.2154182e-05 -389.26893 0 136200 -389.26893 -389.26893 2.2080843e-08 1.8196458e-07 -1.7758427e-08 -9.7963627e-08 -389.26893 0 136300 -389.26893 -389.26893 -4.9207489e-09 -6.0902123e-09 7.252654e-09 -1.5924688e-08 -389.26893 0 136400 -389.26893 -389.26893 5.1871794e-09 2.7282706e-08 -1.9583564e-08 7.8623955e-09 -389.26893 0 136431 -389.26893 -389.26893 -1.435237e-09 1.009288e-09 -2.4040469e-09 -2.9109522e-09 -389.26893 0 Loop time of 1.9491 on 1 procs for 1344 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 = -389.265354208 -389.268928053 -389.268928053 Force two-norm initial, final = 0.575824 6.6095e-12 Force max component initial, final = 0.532598 3.45765e-12 Final line search alpha, max atom move = 1 3.45765e-12 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 82.24 Neigh | 0.043204 | 0.043204 | 0.043204 | 0.0 | 2.22 Comm | 0.077443 | 0.077443 | 0.077443 | 0.0 | 3.97 Output | 0.016447 | 0.016447 | 0.016447 | 0.0 | 0.84 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.08 Other | | 0.2075 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 136431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136431 -389.15935 -389.15935 297.71453 149.04766 54.602004 689.49393 -389.15935 0 136500 -389.16602 -389.16602 -28.891411 -50.642283 -22.554706 -13.477244 -389.16602 0 136600 -389.16616 -389.16616 -1.2906586 -1.0851666 -1.4359226 -1.3508867 -389.16616 0 136700 -389.16616 -389.16616 -2.3442673 -0.30268036 -4.8032409 -1.9268806 -389.16616 0 136800 -389.16616 -389.16616 0.044498629 0.010913201 0.074924004 0.047658684 -389.16616 0 136900 -389.16616 -389.16616 -0.42760519 -0.64560272 -0.32000758 -0.31720527 -389.16616 0 137000 -389.16616 -389.16616 -0.0044994937 -0.007269942 -0.0031469386 -0.0030816006 -389.16616 0 137100 -389.16616 -389.16616 -0.0023473422 -0.00347227 -0.0012622062 -0.0023075502 -389.16616 0 137200 -389.16616 -389.16616 -0.0017370806 -0.0017477548 -0.0017635635 -0.0016999235 -389.16616 0 137300 -389.16616 -389.16616 8.8069614e-08 1.7741734e-07 7.0054443e-08 1.6737059e-08 -389.16616 0 137400 -389.16616 -389.16616 3.2317844e-08 3.7085841e-08 2.8257393e-08 3.1610297e-08 -389.16616 0 137489 -389.16616 -389.16616 -2.2727419e-09 -2.4858443e-09 -1.514157e-09 -2.8182243e-09 -389.16616 0 Loop time of 1.50219 on 1 procs for 1058 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 = -389.159352633 -389.166159762 -389.166159762 Force two-norm initial, final = 0.889182 5.16363e-12 Force max component initial, final = 0.81933 3.34852e-12 Final line search alpha, max atom move = 1 3.34852e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 83.73 Neigh | 0.056594 | 0.056594 | 0.056594 | 0.0 | 3.77 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 1.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.07 Other | | 0.16 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137489 -389.04862 -389.04862 402.64837 241.01824 116.23863 850.68825 -389.04862 0 137500 -389.05594 -389.05594 9.5335316 39.718002 17.850904 -28.968311 -389.05594 0 137600 -389.05727 -389.05727 -49.282872 -32.778937 -50.128583 -64.941094 -389.05727 0 137700 -389.05729 -389.05729 -0.20064911 -0.86941796 0.20952133 0.057949303 -389.05729 0 137800 -389.0573 -389.0573 0.12028717 0.083008585 0.091302199 0.18655074 -389.0573 0 137900 -389.0573 -389.0573 0.010799044 0.00073301883 0.014086227 0.017577887 -389.0573 0 138000 -389.0573 -389.0573 -0.00042400725 -0.0022727093 -0.0025389179 0.0035396054 -389.0573 0 138100 -389.0573 -389.0573 0.00031812529 0.00032555267 0.00046954546 0.00015927773 -389.0573 0 138200 -389.0573 -389.0573 4.0037605e-08 3.2853288e-06 -3.731334e-06 5.6611803e-07 -389.0573 0 138300 -389.0573 -389.0573 -3.9807361e-08 9.6044601e-09 -1.0546982e-07 -2.3556722e-08 -389.0573 0 138400 -389.0573 -389.0573 -1.4744854e-08 -1.8386808e-08 -1.586641e-08 -9.9813432e-09 -389.0573 0 138409 -389.0573 -389.0573 -2.0654806e-10 1.2271117e-08 -7.2652465e-10 -1.2164236e-08 -389.0573 0 Loop time of 1.25252 on 1 procs for 920 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 = -389.048624899 -389.05729583 -389.05729583 Force two-norm initial, final = 1.10997 2.18296e-11 Force max component initial, final = 1.01137 1.45986e-11 Final line search alpha, max atom move = 1 1.45986e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 81.51 Neigh | 0.044575 | 0.044575 | 0.044575 | 0.0 | 3.56 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 3.20 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.08 Other | | 0.1458 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 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 : 138409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138409 -388.93659 -388.93659 390.59955 247.16265 95.570142 829.06585 -388.93659 0 138500 -388.94534 -388.94534 10.53689 11.786248 3.6939826 16.130439 -388.94534 0 138600 -388.94539 -388.94539 0.31762376 0.50928634 -0.18312909 0.62671403 -388.94539 0 138700 -388.94539 -388.94539 0.56923782 1.289816 -0.19997564 0.61787307 -388.94539 0 138800 -388.94539 -388.94539 -0.0067950484 -0.022957839 -0.081704555 0.084277249 -388.94539 0 138900 -388.94539 -388.94539 0.0080448507 0.0048929353 0.0085916652 0.010649952 -388.94539 0 139000 -388.94539 -388.94539 -0.00087448236 0.00023323725 -0.0011183339 -0.0017383505 -388.94539 0 139100 -388.94539 -388.94539 0.00013701477 6.0584637e-05 0.00015206266 0.00019839701 -388.94539 0 139200 -388.94539 -388.94539 -7.6934109e-08 -1.00983e-07 -4.5537093e-08 -8.428223e-08 -388.94539 0 139300 -388.94539 -388.94539 4.6649837e-11 -4.7619796e-09 7.6070036e-10 4.1412288e-09 -388.94539 0 139400 -388.94539 -388.94539 -3.1591384e-09 -8.5374536e-09 -1.195223e-09 2.5526138e-10 -388.94539 0 139500 -388.94539 -388.94539 -4.781534e-09 -8.8756921e-09 -1.6371615e-09 -3.8317482e-09 -388.94539 0 139501 -388.94539 -388.94539 2.74498e-10 -8.2663346e-10 6.0348818e-10 1.0466393e-09 -388.94539 0 Loop time of 0.916267 on 1 procs for 1092 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 = -388.9365867 -388.94539301 -388.94539301 Force two-norm initial, final = 1.08776 2.25759e-12 Force max component initial, final = 0.986202 1.24503e-12 Final line search alpha, max atom move = 1 1.24503e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72899 | 0.72899 | 0.72899 | 0.0 | 79.56 Neigh | 0.046672 | 0.046672 | 0.046672 | 0.0 | 5.09 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 3.08 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.12 Other | | 0.1111 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 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 : 139501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139501 -388.82866 -388.82866 473.50086 355.54737 154.65631 910.2989 -388.82866 0 139600 -388.8392 -388.8392 -8.1955324 -11.397528 -4.8272517 -8.3618178 -388.8392 0 139700 -388.83935 -388.83935 0.25659656 0.27963416 0.17176508 0.31839043 -388.83935 0 139800 -388.83935 -388.83935 0.72330755 0.82216207 0.70523146 0.64252911 -388.83935 0 139900 -388.83935 -388.83935 -0.015997478 -0.0077245724 0.0036437115 -0.043911573 -388.83935 0 140000 -388.83935 -388.83935 0.00023441365 -0.0006438413 0.00058061914 0.0007664631 -388.83935 0 140100 -388.83935 -388.83935 -2.0889006e-05 -1.472206e-05 -7.8222263e-05 3.0277304e-05 -388.83935 0 140200 -388.83935 -388.83935 -1.3705447e-08 4.1505291e-07 1.0155319e-07 -5.5772244e-07 -388.83935 0 140300 -388.83935 -388.83935 -8.9848562e-11 7.8383089e-10 -5.3449192e-10 -5.1888466e-10 -388.83935 0 140333 -388.83935 -388.83935 -8.4543151e-09 -2.299601e-09 2.8981328e-08 -5.2044672e-08 -388.83935 0 Loop time of 1.26352 on 1 procs for 832 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 = -388.828655448 -388.839353315 -388.839353315 Force two-norm initial, final = 1.22802 7.11921e-11 Force max component initial, final = 1.08344 6.1947e-11 Final line search alpha, max atom move = 1 6.1947e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 80.09 Neigh | 0.082734 | 0.082734 | 0.082734 | 0.0 | 6.55 Comm | 0.038502 | 0.038502 | 0.038502 | 0.0 | 3.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.07 Other | | 0.1293 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 105 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 : 140333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140333 -388.73286 -388.73286 455.63996 324.05884 156.5169 886.34412 -388.73286 0 140400 -388.74449 -388.74449 -8.7023574 -10.5 -9.825876 -5.7811966 -388.74449 0 140500 -388.74479 -388.74479 1.2231708 1.2658417 1.4041173 0.99955352 -388.74479 0 140600 -388.74479 -388.74479 -0.18291833 -0.42329102 0.040880619 -0.16634458 -388.74479 0 140700 -388.74479 -388.74479 -0.28107297 -0.48917179 -0.11293248 -0.24111466 -388.74479 0 140800 -388.74479 -388.74479 -0.36214793 -0.94756879 -0.48746247 0.34858747 -388.74479 0 140900 -388.74479 -388.74479 -0.044666057 -0.052119084 -0.074021882 -0.0078572042 -388.74479 0 141000 -388.74479 -388.74479 -0.1726258 -0.0911507 -0.19123664 -0.23549006 -388.74479 0 141100 -388.74479 -388.74479 0.0024034115 0.032261455 0.013740808 -0.038792028 -388.74479 0 141199 -388.74479 -388.74479 1.3135088e-05 5.0080123e-05 9.2989202e-05 -0.00010366406 -388.74479 0 Loop time of 1.35223 on 1 procs for 866 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 = -388.732863955 -388.744789442 -388.744789442 Force two-norm initial, final = 1.18577 8.26556e-07 Force max component initial, final = 1.0557 2.28985e-07 Final line search alpha, max atom move = 1 2.28985e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 76.18 Neigh | 0.15736 | 0.15736 | 0.15736 | 0.0 | 11.64 Comm | 0.024305 | 0.024305 | 0.024305 | 0.0 | 1.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.07 Other | | 0.1393 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 152 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141199 -388.65835 -388.65835 462.80146 390.70913 201.38094 796.31431 -388.65835 0 141200 -388.65864 -388.65864 -158.05176 -215.055 -323.52884 64.428552 -388.65864 0 141300 -388.67229 -388.67229 5.3141504 9.3593889 41.313097 -34.730035 -388.67229 0 141400 -388.67267 -388.67267 -3.5411571 0.47057654 -7.2521088 -3.841939 -388.67267 0 141500 -388.67268 -388.67268 -3.7872548 -4.0951397 -3.69544 -3.5711847 -388.67268 0 141600 -388.67268 -388.67268 -0.07583467 -0.14502108 -0.011367073 -0.071115858 -388.67268 0 141700 -388.67268 -388.67268 -0.010822655 0.00014513651 -0.023941727 -0.008671375 -388.67268 0 141800 -388.67268 -388.67268 -0.0034284109 -0.0034347835 -0.0090081321 0.0021576828 -388.67268 0 141900 -388.67268 -388.67268 -0.00075623648 -0.001405923 -0.00087120426 8.417823e-06 -388.67268 0 142000 -388.67268 -388.67268 -1.5720754e-07 3.7224695e-07 -2.3217667e-06 1.4778972e-06 -388.67268 0 142100 -388.67268 -388.67268 -2.1825906e-07 3.0043793e-08 1.1612843e-07 -8.009494e-07 -388.67268 0 142168 -388.67268 -388.67268 4.3693524e-09 1.0921323e-08 5.8008857e-09 -3.6141521e-09 -388.67268 0 Loop time of 1.48806 on 1 procs for 969 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 = -388.658345031 -388.672684414 -388.672684414 Force two-norm initial, final = 1.1238 2.35324e-11 Force max component initial, final = 0.949317 1.30386e-11 Final line search alpha, max atom move = 1 1.30386e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 80.28 Neigh | 0.077261 | 0.077261 | 0.077261 | 0.0 | 5.19 Comm | 0.068361 | 0.068361 | 0.068361 | 0.0 | 4.59 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1466 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142168 -388.61654 -388.61654 319.54978 355.98253 97.452251 505.21455 -388.61654 0 142200 -388.62429 -388.62429 127.54336 149.88887 110.7453 121.99592 -388.62429 0 142300 -388.62951 -388.62951 -4.414341 1.5884101 -8.0914847 -6.7399485 -388.62951 0 142400 -388.62975 -388.62975 6.8206897 6.2833893 8.842165 5.3365147 -388.62975 0 142500 -388.62979 -388.62979 -0.72247253 -1.9155895 2.8314401 -3.0832682 -388.62979 0 142600 -388.62979 -388.62979 -0.28310595 -0.37449109 -0.16532688 -0.30949987 -388.62979 0 142700 -388.62979 -388.62979 -0.15391556 0.12193231 -0.34273631 -0.24094267 -388.62979 0 142800 -388.62979 -388.62979 -0.11893041 -0.14776294 -0.23505482 0.026026541 -388.62979 0 142900 -388.62979 -388.62979 0.01203248 0.001653564 0.016173341 0.018270534 -388.62979 0 143000 -388.62979 -388.62979 -3.0606319e-05 -0.00031993397 2.2640855e-07 0.0002278886 -388.62979 0 143046 -388.62979 -388.62979 0.00021990648 -9.3296578e-05 0.00027622208 0.00047679393 -388.62979 0 Loop time of 1.29945 on 1 procs for 878 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 = -388.616541188 -388.629786577 -388.629786577 Force two-norm initial, final = 0.777111 7.56516e-07 Force max component initial, final = 0.603106 5.68976e-07 Final line search alpha, max atom move = 1 5.68976e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 79.43 Neigh | 0.099552 | 0.099552 | 0.099552 | 0.0 | 7.66 Comm | 0.071076 | 0.071076 | 0.071076 | 0.0 | 5.47 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.09544 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143046 -388.59882 -388.59882 335.04551 365.41301 110.6321 529.09142 -388.59882 0 143100 -388.60994 -388.60994 135.32881 102.67607 83.648234 219.66213 -388.60994 0 143200 -388.61354 -388.61354 19.631565 13.536136 32.826524 12.532035 -388.61354 0 143300 -388.61376 -388.61376 -6.6585442 -6.3801768 -10.457422 -3.1380338 -388.61376 0 143400 -388.61379 -388.61379 -0.25716503 -0.22170908 -0.6257672 0.075981186 -388.61379 0 143500 -388.61379 -388.61379 1.2017264 -0.32621877 2.8477583 1.0836398 -388.61379 0 143600 -388.61379 -388.61379 0.49781261 0.62621549 0.13511663 0.73210571 -388.61379 0 143700 -388.61379 -388.61379 0.61567863 -0.059872118 1.1359366 0.77097139 -388.61379 0 143800 -388.61379 -388.61379 0.12386503 0.090658999 -0.0018713369 0.28280742 -388.61379 0 143900 -388.61379 -388.61379 0.19060905 0.0096509176 -0.031046861 0.59322311 -388.61379 0 144000 -388.61379 -388.61379 0.095010785 0.10312192 0.069713335 0.1121971 -388.61379 0 144100 -388.61379 -388.61379 0.020070685 -0.081100614 0.19110684 -0.049794174 -388.61379 0 144200 -388.61379 -388.61379 0.0025781852 0.017013193 -0.0077439694 -0.0015346678 -388.61379 0 144300 -388.61379 -388.61379 -0.00096245755 -0.0014915966 0.0029145959 -0.004310372 -388.61379 0 144400 -388.61379 -388.61379 -2.1624168e-05 -3.1952261e-06 0.0001892744 -0.00025095168 -388.61379 0 144500 -388.61379 -388.61379 -7.8151945e-06 -9.9238701e-06 4.0671207e-06 -1.7588834e-05 -388.61379 0 144600 -388.61379 -388.61379 -6.974063e-09 1.7986457e-08 -3.596274e-08 -2.9459059e-09 -388.61379 0 144693 -388.61379 -388.61379 8.3133894e-10 1.3421482e-09 7.4883278e-10 4.0303586e-10 -388.61379 0 Loop time of 2.26286 on 1 procs for 1647 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 = -388.598815579 -388.613791754 -388.613791754 Force two-norm initial, final = 0.80186 8.24707e-12 Force max component initial, final = 0.632522 2.37363e-12 Final line search alpha, max atom move = 1 2.37363e-12 Iterations, force evaluations = 1647 3294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8739 | 1.8739 | 1.8739 | 0.0 | 82.81 Neigh | 0.081815 | 0.081815 | 0.081815 | 0.0 | 3.62 Comm | 0.075883 | 0.075883 | 0.075883 | 0.0 | 3.35 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.07 Other | | 0.2293 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 169 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144693 -388.61784 -388.61784 495.85436 566.01492 168.09695 753.45121 -388.61784 0 144700 -388.6237 -388.6237 -12.166096 -18.172546 -13.390861 -4.9348818 -388.6237 0 144800 -388.63328 -388.63328 -20.700678 -67.882064 -19.401881 25.181911 -388.63328 0 144900 -388.63341 -388.63341 -32.359753 -19.965507 -34.168497 -42.945254 -388.63341 0 145000 -388.63341 -388.63341 -0.78192035 -0.69489756 -0.90477103 -0.74609247 -388.63341 0 145100 -388.63341 -388.63341 -0.0037399996 -0.14809472 0.039137807 0.097736917 -388.63341 0 145200 -388.63341 -388.63341 0.082250366 0.096558537 0.055574117 0.094618444 -388.63341 0 145300 -388.63341 -388.63341 0.06647495 0.20019935 0.036782835 -0.037557334 -388.63341 0 145400 -388.63341 -388.63341 -0.0039841102 0.0036072237 -0.022612937 0.0070533821 -388.63341 0 145500 -388.63341 -388.63341 -0.00037469624 0.001775497 0.0033295855 -0.0062291712 -388.63341 0 145594 -388.63341 -388.63341 -0.010401436 -0.010482887 -0.008966504 -0.011754916 -388.63341 0 Loop time of 0.67339 on 1 procs for 901 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 = -388.617838988 -388.633412617 -388.633412617 Force two-norm initial, final = 1.16067 2.1838e-05 Force max component initial, final = 0.902607 1.40854e-05 Final line search alpha, max atom move = 1 1.40854e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52557 | 0.52557 | 0.52557 | 0.0 | 78.05 Neigh | 0.056455 | 0.056455 | 0.056455 | 0.0 | 8.38 Comm | 0.024285 | 0.024285 | 0.024285 | 0.0 | 3.61 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.11 Other | | 0.06616 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145594 -388.65177 -388.65177 167.71099 195.58426 55.321838 252.22686 -388.65177 0 145600 -388.65239 -388.65239 -126.54175 -108.38063 -222.83665 -48.407965 -388.65239 0 145700 -388.65299 -388.65299 -3.0882496 -7.626121 -0.11724871 -1.521379 -388.65299 0 145800 -388.65301 -388.65301 -2.5502858 -1.4246984 -3.8732641 -2.3528949 -388.65301 0 145900 -388.65301 -388.65301 -0.90826956 -1.3158287 -0.90660091 -0.50237906 -388.65301 0 146000 -388.65301 -388.65301 -0.15664 -0.17486096 0.0036340353 -0.29869308 -388.65301 0 146100 -388.65301 -388.65301 -0.099283059 -0.13980565 -0.14089435 -0.017149177 -388.65301 0 146200 -388.65301 -388.65301 -0.11796704 -0.050271905 -0.11816569 -0.18546354 -388.65301 0 146300 -388.65301 -388.65301 0.026738717 -0.069246658 0.074298129 0.075164682 -388.65301 0 146400 -388.65301 -388.65301 0.019162187 0.017676193 0.024958061 0.014852306 -388.65301 0 146500 -388.65301 -388.65301 1.6091861e-05 -9.6677359e-05 3.5411274e-05 0.00010954167 -388.65301 0 146600 -388.65301 -388.65301 4.9465386e-06 3.3602568e-06 6.3291443e-06 5.1502145e-06 -388.65301 0 146700 -388.65301 -388.65301 6.3427356e-08 6.8750268e-08 7.1773851e-08 4.9757948e-08 -388.65301 0 146800 -388.65301 -388.65301 -1.6910165e-08 -1.4933697e-08 -1.5584107e-08 -2.0212692e-08 -388.65301 0 146877 -388.65301 -388.65301 3.4446753e-09 -1.516864e-09 7.8457376e-09 4.0051524e-09 -388.65301 0 Loop time of 0.998057 on 1 procs for 1283 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 = -388.651771232 -388.65300977 -388.65300977 Force two-norm initial, final = 0.394796 1.11982e-11 Force max component initial, final = 0.302671 9.41938e-12 Final line search alpha, max atom move = 1 9.41938e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82992 | 0.82992 | 0.82992 | 0.0 | 83.15 Neigh | 0.033358 | 0.033358 | 0.033358 | 0.0 | 3.34 Comm | 0.03025 | 0.03025 | 0.03025 | 0.0 | 3.03 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.11 Other | | 0.1032 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 146877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146877 -388.66332 -388.66332 89.266471 106.04201 30.03999 131.71742 -388.66332 0 146900 -388.66355 -388.66355 0.49444835 1.7621733 -3.9941194 3.7152911 -388.66355 0 147000 -388.66362 -388.66362 3.9979467 3.6844559 -0.23437781 8.543762 -388.66362 0 147100 -388.66362 -388.66362 0.53330629 1.3744671 0.28238649 -0.056934747 -388.66362 0 147200 -388.66362 -388.66362 0.19953843 0.13214593 0.076240729 0.39022862 -388.66362 0 147300 -388.66362 -388.66362 0.074084844 0.087204772 0.067233429 0.067816332 -388.66362 0 147400 -388.66362 -388.66362 0.001426188 0.00058035196 0.0018250099 0.0018732021 -388.66362 0 147500 -388.66362 -388.66362 6.575795e-06 9.0345653e-06 -9.217658e-06 1.9910478e-05 -388.66362 0 147600 -388.66362 -388.66362 -5.2530894e-09 7.4326935e-10 2.4397006e-08 -4.0899543e-08 -388.66362 0 147700 -388.66362 -388.66362 4.416183e-10 1.1170971e-09 -4.0896255e-10 6.1672038e-10 -388.66362 0 147778 -388.66362 -388.66362 -3.2885151e-09 -2.9869941e-09 -5.4860387e-09 -1.3925126e-09 -388.66362 0 Loop time of 1.16993 on 1 procs for 901 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 = -388.663317446 -388.663624904 -388.663624904 Force two-norm initial, final = 0.209204 8.74408e-12 Force max component initial, final = 0.158128 6.58759e-12 Final line search alpha, max atom move = 1 6.58759e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 86.20 Neigh | 0.056122 | 0.056122 | 0.056122 | 0.0 | 4.80 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 3.64 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.06168 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 147778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147778 -388.6626 -388.6626 -8.9218458 -10.640325 -3.0451252 -13.080087 -388.6626 0 147800 -388.66261 -388.66261 -3.5000489 -1.8126433 -4.9917865 -3.6957169 -388.66261 0 147900 -388.66261 -388.66261 -0.18844749 -0.098798162 -0.30193802 -0.16460629 -388.66261 0 148000 -388.66261 -388.66261 -0.27827048 0.042691673 -0.5495631 -0.32794001 -388.66261 0 148100 -388.66261 -388.66261 -0.075934211 -0.018981805 -0.14540617 -0.063414655 -388.66261 0 148200 -388.66261 -388.66261 -0.0011325304 0.0021439005 -0.011797262 0.00625577 -388.66261 0 148300 -388.66261 -388.66261 -5.6961327e-06 -3.4124944e-05 3.0867161e-05 -1.3830616e-05 -388.66261 0 148400 -388.66261 -388.66261 -9.3534666e-07 -7.5960553e-06 1.0297394e-05 -5.5073787e-06 -388.66261 0 148454 -388.66261 -388.66261 -7.6194579e-08 1.3845593e-07 -1.7033585e-07 -1.9670381e-07 -388.66261 0 Loop time of 0.846965 on 1 procs for 676 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 = -388.662603245 -388.662606271 -388.662606271 Force two-norm initial, final = 0.0208695 4.8752e-10 Force max component initial, final = 0.015706 2.36193e-10 Final line search alpha, max atom move = 1 2.36193e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75813 | 0.75813 | 0.75813 | 0.0 | 89.51 Neigh | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Comm | 0.040382 | 0.040382 | 0.040382 | 0.0 | 4.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.04694 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 148454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148454 -388.64986 -388.64986 -97.811814 -118.29372 -32.313858 -142.82787 -388.64986 0 148500 -388.65021 -388.65021 -7.6940225 1.7104409 -17.547593 -7.244915 -388.65021 0 148600 -388.65025 -388.65025 0.81830743 0.76798052 0.33302415 1.3539176 -388.65025 0 148700 -388.65025 -388.65025 -0.091634929 0.018063655 0.019686572 -0.31265501 -388.65025 0 148800 -388.65025 -388.65025 -0.33185284 -0.4074789 -0.051604068 -0.53647555 -388.65025 0 148900 -388.65025 -388.65025 -0.038126188 0.025695206 -0.12683358 -0.013240189 -388.65025 0 149000 -388.65025 -388.65025 0.0065050868 -0.01232233 0.028861564 0.0029760269 -388.65025 0 149100 -388.65025 -388.65025 -0.0092183973 -0.0044584155 -0.0064873577 -0.016709419 -388.65025 0 149200 -388.65025 -388.65025 7.8408573e-05 0.00012761126 0.0003855601 -0.00027794564 -388.65025 0 149300 -388.65025 -388.65025 1.7344832e-08 9.8107823e-07 7.8394976e-07 -1.7129935e-06 -388.65025 0 149400 -388.65025 -388.65025 -3.5291984e-08 -4.5090628e-08 -1.0167627e-08 -5.0617696e-08 -388.65025 0 149500 -388.65025 -388.65025 1.9551362e-09 -1.1196238e-09 1.9085485e-09 5.0764839e-09 -388.65025 0 149556 -388.65025 -388.65025 -7.7937738e-09 -3.9062796e-09 -5.1307493e-09 -1.4344292e-08 -388.65025 0 Loop time of 1.3676 on 1 procs for 1102 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 = -388.649859105 -388.650247505 -388.650247505 Force two-norm initial, final = 0.22923 1.9733e-11 Force max component initial, final = 0.171498 1.72226e-11 Final line search alpha, max atom move = 1 1.72226e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 87.99 Neigh | 0.022094 | 0.022094 | 0.022094 | 0.0 | 1.62 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 2.60 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.08 Other | | 0.1054 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 149556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149556 -388.62814 -388.62814 -172.46559 -205.66413 -56.291314 -255.44133 -388.62814 0 149600 -388.62938 -388.62938 -10.309407 -8.9124118 -9.0585675 -12.957243 -388.62938 0 149700 -388.6295 -388.6295 -0.24386966 0.41844136 -0.59290731 -0.55714303 -388.6295 0 149800 -388.6295 -388.6295 0.22243355 0.19582744 0.22226944 0.24920377 -388.6295 0 149900 -388.6295 -388.6295 0.24085176 0.043051408 0.32454881 0.35495506 -388.6295 0 150000 -388.6295 -388.6295 0.18006074 0.31131392 0.29468637 -0.065818074 -388.6295 0 150100 -388.6295 -388.6295 0.007685596 0.1906414 0.032042847 -0.19962746 -388.6295 0 150200 -388.6295 -388.6295 0.13207961 0.136119 0.14316754 0.1169523 -388.6295 0 150300 -388.6295 -388.6295 0.072443382 0.090582019 0.050623597 0.076124531 -388.6295 0 150400 -388.6295 -388.6295 0.00046247156 0.00025693289 -0.0007175372 0.001848019 -388.6295 0 150500 -388.6295 -388.6295 -4.3735895e-08 3.9789825e-06 3.5488315e-06 -7.6590217e-06 -388.6295 0 150600 -388.6295 -388.6295 2.5672199e-08 1.0749757e-08 3.68481e-08 2.9418739e-08 -388.6295 0 150666 -388.6295 -388.6295 -2.0868646e-09 -2.5712221e-09 -4.8096638e-09 1.1202921e-09 -388.6295 0 Loop time of 1.41682 on 1 procs for 1110 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 = -388.628141653 -388.62949908 -388.62949908 Force two-norm initial, final = 0.405337 1.15372e-11 Force max component initial, final = 0.306642 5.77071e-12 Final line search alpha, max atom move = 1 5.77071e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 85.75 Neigh | 0.039738 | 0.039738 | 0.039738 | 0.0 | 2.80 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 2.36 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.07 Other | | 0.1274 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150666 -388.60393 -388.60393 -368.02558 -475.71321 -156.81241 -471.55111 -388.60393 0 150700 -388.60951 -388.60951 -86.369969 -131.14214 -186.43496 58.46719 -388.60951 0 150800 -388.61249 -388.61249 28.747915 -22.40162 46.909622 61.735742 -388.61249 0 150900 -388.61261 -388.61261 -0.60834355 -1.8255026 -0.52064458 0.52111651 -388.61261 0 151000 -388.61262 -388.61262 0.0101383 -0.50756135 0.47944138 0.05853487 -388.61262 0 151100 -388.61262 -388.61262 0.0011530054 0.0019955714 -0.00029579114 0.0017592359 -388.61262 0 151134 -388.61262 -388.61262 0.00083853702 -0.021093297 0.023514831 9.4076205e-05 -388.61262 0 Loop time of 0.734535 on 1 procs for 468 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 = -388.603932666 -388.612616357 -388.612616357 Force two-norm initial, final = 0.835689 3.78858e-05 Force max component initial, final = 0.570802 2.81582e-05 Final line search alpha, max atom move = 1 2.81582e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53116 | 0.53116 | 0.53116 | 0.0 | 72.31 Neigh | 0.11418 | 0.11418 | 0.11418 | 0.0 | 15.54 Comm | 0.026982 | 0.026982 | 0.026982 | 0.0 | 3.67 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.06162 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 175 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151134 -388.6125 -388.6125 -408.18693 -448.32983 -151.71958 -624.51137 -388.6125 0 151200 -388.62986 -388.62986 -135.43222 -254.24113 -31.477876 -120.57766 -388.62986 0 151300 -388.63602 -388.63602 11.309948 -87.851925 16.654677 105.12709 -388.63602 0 151400 -388.63614 -388.63614 -1.9373669 -0.68809142 -2.5064625 -2.6175466 -388.63614 0 151500 -388.63615 -388.63615 -1.4060346 0.006885949 -1.33571 -2.8892798 -388.63615 0 151600 -388.63615 -388.63615 -0.71252619 -0.90533209 -0.5360254 -0.69622107 -388.63615 0 151700 -388.63615 -388.63615 -0.47611803 -0.59339473 -0.60211311 -0.23284624 -388.63615 0 151800 -388.63615 -388.63615 -0.16759913 -0.24429971 -0.094112018 -0.16438568 -388.63615 0 151900 -388.63615 -388.63615 0.25574656 0.37739356 0.26419059 0.12565553 -388.63615 0 152000 -388.63615 -388.63615 0.19847403 0.25839555 0.2200494 0.11697713 -388.63615 0 152100 -388.63615 -388.63615 0.034477217 0.0010509759 0.035058492 0.067322183 -388.63615 0 152200 -388.63615 -388.63615 -0.40268441 -0.44292086 -0.27773498 -0.48739739 -388.63615 0 152300 -388.63615 -388.63615 0.0084467846 0.0087526206 0.0084908962 0.0080968371 -388.63615 0 152400 -388.63615 -388.63615 -0.0014438321 -2.1100181e-05 -0.001520245 -0.0027901512 -388.63615 0 152500 -388.63615 -388.63615 -2.116649e-06 -2.0373344e-06 -3.7943692e-06 -5.1824345e-07 -388.63615 0 152600 -388.63615 -388.63615 1.1687491e-06 1.9985212e-06 5.4781469e-07 9.5991132e-07 -388.63615 0 152658 -388.63615 -388.63615 -4.094242e-08 -3.0228531e-08 -7.5104343e-08 -1.7494387e-08 -388.63615 0 Loop time of 1.76665 on 1 procs for 1524 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 = -388.612503604 -388.636147766 -388.636147766 Force two-norm initial, final = 0.954744 1.7546e-10 Force max component initial, final = 0.747931 8.97209e-11 Final line search alpha, max atom move = 1 8.97209e-11 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 81.49 Neigh | 0.07168 | 0.07168 | 0.07168 | 0.0 | 4.06 Comm | 0.086704 | 0.086704 | 0.086704 | 0.0 | 4.91 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.09 Other | | 0.1667 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 124 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 : 152658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152658 -388.67368 -388.67368 -405.92682 -369.5185 -119.80999 -728.45198 -388.67368 0 152700 -388.68488 -388.68488 2.3384525 4.6883729 -4.1489767 6.4759613 -388.68488 0 152800 -388.68602 -388.68602 -4.2701849 -5.1495438 -4.1489059 -3.512105 -388.68602 0 152900 -388.68605 -388.68605 2.0528743 3.3809463 1.2116975 1.5659791 -388.68605 0 153000 -388.68605 -388.68605 1.0495481 1.500592 1.3837681 0.26428432 -388.68605 0 153100 -388.68605 -388.68605 0.0079089263 0.0359601 -0.00019802892 -0.012035292 -388.68605 0 153200 -388.68605 -388.68605 -0.031134525 0.001645189 -0.0463089 -0.048739864 -388.68605 0 153300 -388.68605 -388.68605 0.0035234249 0.0070194865 0.0012288341 0.0023219542 -388.68605 0 153400 -388.68605 -388.68605 1.7372795e-05 -2.8945316e-05 3.4892484e-05 4.6171218e-05 -388.68605 0 153500 -388.68605 -388.68605 6.3644357e-08 7.4081009e-07 6.4533704e-07 -1.1952141e-06 -388.68605 0 153600 -388.68605 -388.68605 2.0310739e-08 2.4675061e-08 5.1832791e-08 -1.5575635e-08 -388.68605 0 153700 -388.68605 -388.68605 3.5189777e-08 4.0308385e-08 3.0768736e-08 3.4492211e-08 -388.68605 0 153773 -388.68605 -388.68605 5.3696306e-09 1.0319391e-09 3.564047e-09 1.1512906e-08 -388.68605 0 Loop time of 1.07349 on 1 procs for 1115 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 = -388.673675907 -388.686052648 -388.686052648 Force two-norm initial, final = 1.01081 1.4662e-11 Force max component initial, final = 0.870464 1.37598e-11 Final line search alpha, max atom move = 1 1.37598e-11 Iterations, force evaluations = 1115 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80253 | 0.80253 | 0.80253 | 0.0 | 74.76 Neigh | 0.093488 | 0.093488 | 0.093488 | 0.0 | 8.71 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 5.61 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.10 Other | | 0.1159 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153773 -388.74762 -388.74762 -452.71242 -390.42131 -218.16433 -749.55163 -388.74762 0 153800 -388.7585 -388.7585 104.98046 -116.30568 200.95094 230.29612 -388.7585 0 153900 -388.76175 -388.76175 -41.178218 -28.290967 -57.902387 -37.341301 -388.76175 0 154000 -388.76199 -388.76199 -1.6341675 -2.1511039 0.18783909 -2.9392376 -388.76199 0 154100 -388.762 -388.762 -0.29550922 0.4077054 -0.81432235 -0.47991071 -388.762 0 154200 -388.762 -388.762 0.068471798 0.2855612 0.0090257175 -0.089171525 -388.762 0 154300 -388.762 -388.762 0.050325361 0.073339685 0.025517623 0.052118774 -388.762 0 154400 -388.762 -388.762 0.01744454 0.032382532 0.043567115 -0.023616027 -388.762 0 154500 -388.762 -388.762 0.00012707321 0.0003487605 0.0003184104 -0.00028595127 -388.762 0 154600 -388.762 -388.762 -1.1300458e-05 -9.4509677e-06 -1.6855422e-05 -7.5949835e-06 -388.762 0 154700 -388.762 -388.762 4.6038546e-07 3.199768e-07 1.1585395e-06 -9.735993e-08 -388.762 0 154800 -388.762 -388.762 1.4640538e-08 9.2726327e-08 -2.8265787e-09 -4.5978135e-08 -388.762 0 154900 -388.762 -388.762 4.1936763e-09 6.0514395e-09 4.1771473e-09 2.352442e-09 -388.762 0 Loop time of 0.964521 on 1 procs for 1127 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 = -388.747621806 -388.762000447 -388.762000447 Force two-norm initial, final = 1.07265 1.40666e-11 Force max component initial, final = 0.894693 7.21403e-12 Final line search alpha, max atom move = 1 7.21403e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74812 | 0.74812 | 0.74812 | 0.0 | 77.56 Neigh | 0.066384 | 0.066384 | 0.066384 | 0.0 | 6.88 Comm | 0.032417 | 0.032417 | 0.032417 | 0.0 | 3.36 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.12 Other | | 0.1162 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154900 -388.84771 -388.84771 -336.31195 -267.2075 -178.07264 -563.65573 -388.84771 0 155000 -388.85767 -388.85767 3.1243424 4.0375047 3.7378141 1.5977084 -388.85767 0 155100 -388.8578 -388.8578 1.8723172 0.73214129 -1.9982643 6.8830747 -388.8578 0 155200 -388.8578 -388.8578 -1.0041337 -1.9599818 -1.5361846 0.48376526 -388.8578 0 155300 -388.85781 -388.85781 0.38312365 0.66708642 0.17915362 0.30313091 -388.85781 0 155400 -388.85781 -388.85781 0.58424683 1.1270472 0.75805245 -0.13235921 -388.85781 0 155500 -388.85781 -388.85781 0.2853225 0.23027333 0.20567172 0.42002245 -388.85781 0 155600 -388.85781 -388.85781 0.33074092 0.69439745 0.36382031 -0.065994999 -388.85781 0 155700 -388.85781 -388.85781 0.0047650789 0.0054566841 0.0051383403 0.0037002124 -388.85781 0 155800 -388.85781 -388.85781 -0.0005367427 -0.00042141211 -0.00061906218 -0.00056975382 -388.85781 0 155822 -388.85781 -388.85781 -1.6864653e-05 -0.00013814107 -0.0007789795 0.00086652661 -388.85781 0 Loop time of 0.921646 on 1 procs for 922 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 = -388.847711589 -388.857807119 -388.857807119 Force two-norm initial, final = 0.815218 1.41599e-06 Force max component initial, final = 0.671971 1.03305e-06 Final line search alpha, max atom move = 1 1.03305e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73203 | 0.73203 | 0.73203 | 0.0 | 79.43 Neigh | 0.067686 | 0.067686 | 0.067686 | 0.0 | 7.34 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 4.45 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.07977 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155822 -388.95825 -388.95825 -459.12933 -320.01003 -161.82774 -895.55023 -388.95825 0 155900 -388.97435 -388.97435 0.73595558 -0.40441121 3.2173849 -0.60510698 -388.97435 0 156000 -388.97485 -388.97485 -1.3795448 16.377208 -11.791279 -8.7245636 -388.97485 0 156100 -388.97488 -388.97488 -1.3422383 -0.35511484 0.14485015 -3.8164501 -388.97488 0 156200 -388.97489 -388.97489 -0.86755274 -1.7317792 0.54068064 -1.4115596 -388.97489 0 156300 -388.97489 -388.97489 0.043593526 0.10253183 -0.12635586 0.15460461 -388.97489 0 156400 -388.97489 -388.97489 -0.08564672 -0.062685563 -0.15454503 -0.039709569 -388.97489 0 156500 -388.97489 -388.97489 0.055275326 -0.00043818131 0.084192591 0.082071567 -388.97489 0 156600 -388.97489 -388.97489 0.0046119197 0.00097225784 0.01090266 0.0019608412 -388.97489 0 156700 -388.97489 -388.97489 1.0043276e-05 4.0891151e-05 -5.4322726e-06 -5.3290521e-06 -388.97489 0 156800 -388.97489 -388.97489 1.118038e-05 0.00011207109 -4.9321582e-05 -2.9208364e-05 -388.97489 0 156900 -388.97489 -388.97489 -1.6097713e-06 -1.2039853e-06 -2.0308398e-06 -1.5944888e-06 -388.97489 0 157000 -388.97489 -388.97489 -1.5712996e-09 -1.6370056e-08 -1.1177505e-08 2.2833662e-08 -388.97489 0 157081 -388.97489 -388.97489 -2.7733737e-09 -1.1185134e-08 1.4908535e-09 1.3741593e-09 -388.97489 0 Loop time of 0.942976 on 1 procs for 1259 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 = -388.958254421 -388.97488703 -388.97488703 Force two-norm initial, final = 1.18737 1.49067e-11 Force max component initial, final = 1.0667 1.33048e-11 Final line search alpha, max atom move = 1 1.33048e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7686 | 0.7686 | 0.7686 | 0.0 | 81.51 Neigh | 0.03793 | 0.03793 | 0.03793 | 0.0 | 4.02 Comm | 0.032419 | 0.032419 | 0.032419 | 0.0 | 3.44 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.14 Other | | 0.1025 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 103 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 : 157081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157081 -389.09684 -389.09684 -364.47905 -183.45001 -95.071183 -814.91595 -389.09684 0 157100 -389.10585 -389.10585 7.6289427 19.361545 11.259471 -7.7341877 -389.10585 0 157200 -389.1076 -389.1076 9.4450738 6.0928896 13.291649 8.9506829 -389.1076 0 157300 -389.1077 -389.1077 -0.72067336 1.3304796 -2.9544679 -0.53803169 -389.1077 0 157400 -389.1077 -389.1077 0.17348234 0.1724618 0.22456912 0.12341611 -389.1077 0 157500 -389.1077 -389.1077 -0.53135425 -0.48831302 -0.60862951 -0.49712022 -389.1077 0 157600 -389.1077 -389.1077 0.0035720352 -0.0043267938 0.020848117 -0.005805218 -389.1077 0 157680 -389.1077 -389.1077 -0.01217166 -0.0085342609 -0.0097083395 -0.018272379 -389.1077 0 Loop time of 0.504109 on 1 procs for 599 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 = -389.096839238 -389.107701372 -389.107701372 Force two-norm initial, final = 1.04644 2.67442e-05 Force max component initial, final = 0.969473 2.17428e-05 Final line search alpha, max atom move = 1 2.17428e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39578 | 0.39578 | 0.39578 | 0.0 | 78.51 Neigh | 0.037493 | 0.037493 | 0.037493 | 0.0 | 7.44 Comm | 0.017725 | 0.017725 | 0.017725 | 0.0 | 3.52 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.05233 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 157680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157680 -389.23329 -389.23329 -325.32951 -163.70201 -96.20587 -716.08066 -389.23329 0 157700 -389.241 -389.241 98.827902 228.50406 109.90765 -41.927999 -389.241 0 157800 -389.24199 -389.24199 -1.3332464 3.5876393 -9.7876591 2.2002805 -389.24199 0 157900 -389.24204 -389.24204 -0.041953501 1.3771604 -0.22595609 -1.2770648 -389.24204 0 158000 -389.24204 -389.24204 0.41582816 0.64570877 0.14915824 0.45261746 -389.24204 0 158100 -389.24204 -389.24204 0.540281 1.113586 -0.13336401 0.64062103 -389.24204 0 158200 -389.24204 -389.24204 0.15932049 0.24867005 0.03790564 0.19138578 -389.24204 0 158300 -389.24204 -389.24204 0.20699191 0.21908093 0.36070954 0.041185262 -389.24204 0 158400 -389.24204 -389.24204 0.024118991 0.023276689 0.029302722 0.019777562 -389.24204 0 158500 -389.24204 -389.24204 0.0012316473 -0.0065919121 0.0032073051 0.0070795488 -389.24204 0 158600 -389.24204 -389.24204 0.00016857095 0.00035418982 0.00016978009 -1.8257051e-05 -389.24204 0 158700 -389.24204 -389.24204 4.4890605e-05 5.3477837e-05 3.5982936e-05 4.5211042e-05 -389.24204 0 158738 -389.24204 -389.24204 -2.8394518e-07 -2.8097185e-07 -2.5398715e-07 -3.1687655e-07 -389.24204 0 Loop time of 1.50941 on 1 procs for 1058 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233294236 -389.242038697 -389.242038697 Force two-norm initial, final = 0.930863 1.13598e-08 Force max component initial, final = 0.851279 2.26624e-09 Final line search alpha, max atom move = 1 2.26624e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 78.44 Neigh | 0.079194 | 0.079194 | 0.079194 | 0.0 | 5.25 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 2.68 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.07 Other | | 0.2046 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158738 -389.36304 -389.36304 -228.14971 -50.753101 -38.536823 -595.15922 -389.36304 0 158800 -389.36931 -389.36931 -6.483665 -19.015714 -4.546489 4.1112078 -389.36931 0 158900 -389.36949 -389.36949 -3.773756 -4.0745167 -4.0903273 -3.1564242 -389.36949 0 159000 -389.36949 -389.36949 0.24799626 0.39453234 -0.092867506 0.44232396 -389.36949 0 159100 -389.36949 -389.36949 -0.056173702 -0.051839329 -0.05161252 -0.065069256 -389.36949 0 159200 -389.36949 -389.36949 -0.010650503 -0.051055006 -0.05766985 0.076773346 -389.36949 0 159300 -389.36949 -389.36949 -0.004155729 -0.0037505186 -0.0039603035 -0.004756365 -389.36949 0 159400 -389.36949 -389.36949 -0.00017774929 -0.00022973205 -0.00023261863 -7.0897198e-05 -389.36949 0 159500 -389.36949 -389.36949 -9.0720242e-07 -1.0019976e-06 -1.2509504e-06 -4.6865931e-07 -389.36949 0 159560 -389.36949 -389.36949 9.1096411e-08 1.1611312e-07 1.4216462e-07 1.5011493e-08 -389.36949 0 Loop time of 1.06782 on 1 procs for 822 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363035009 -389.36949411 -389.36949411 Force two-norm initial, final = 0.759844 2.20554e-10 Force max component initial, final = 0.707115 1.68839e-10 Final line search alpha, max atom move = 1 1.68839e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85285 | 0.85285 | 0.85285 | 0.0 | 79.87 Neigh | 0.081344 | 0.081344 | 0.081344 | 0.0 | 7.62 Comm | 0.040518 | 0.040518 | 0.040518 | 0.0 | 3.79 Output | 0.012379 | 0.012379 | 0.012379 | 0.0 | 1.16 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.07989 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 116 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159560 -389.47511 -389.47511 -106.40884 77.701745 15.530441 -412.45871 -389.47511 0 159600 -389.47863 -389.47863 -8.1128555 -14.759205 -6.403046 -3.1763158 -389.47863 0 159700 -389.47874 -389.47874 2.871704 2.3311867 -0.512652 6.7965774 -389.47874 0 159800 -389.47875 -389.47875 0.85196295 1.6894262 0.72110174 0.14536089 -389.47875 0 159900 -389.47875 -389.47875 1.6317616 1.0486908 3.6130737 0.23352046 -389.47875 0 160000 -389.47875 -389.47875 0.30680883 0.30083426 0.18633767 0.43325454 -389.47875 0 160100 -389.47875 -389.47875 0.0012369504 0.0098186712 0.0016608631 -0.0077686832 -389.47875 0 160200 -389.47875 -389.47875 3.6577927e-05 -1.5230246e-05 -0.00052974278 0.00065470681 -389.47875 0 160300 -389.47875 -389.47875 -8.2039187e-05 0.00032300293 -0.00053191884 -3.720165e-05 -389.47875 0 160326 -389.47875 -389.47875 5.5764115e-05 5.7371001e-05 5.7700078e-05 5.2221268e-05 -389.47875 0 Loop time of 1.08897 on 1 procs for 766 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 = -389.475108557 -389.478750173 -389.478750173 Force two-norm initial, final = 0.54012 1.31257e-07 Force max component initial, final = 0.489846 6.85107e-08 Final line search alpha, max atom move = 1 6.85107e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83596 | 0.83596 | 0.83596 | 0.0 | 76.77 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 3.87 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 1.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.1908 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 78 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 : 160326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160326 -389.5584 -389.5584 -70.306722 97.302965 45.210758 -353.43389 -389.5584 0 160400 -389.5603 -389.5603 -1.3743626 -0.61132341 -0.56746051 -2.9443039 -389.5603 0 160500 -389.56033 -389.56033 0.66928331 1.0386861 0.36593708 0.60322679 -389.56033 0 160600 -389.56033 -389.56033 0.010494219 -0.032392306 0.026514387 0.037360575 -389.56033 0 160700 -389.56033 -389.56033 -0.00095612382 -0.12523122 0.10129604 0.021066804 -389.56033 0 160800 -389.56033 -389.56033 0.0010628131 -0.00068910961 0.0038717099 5.8391074e-06 -389.56033 0 160900 -389.56033 -389.56033 2.1247053e-05 6.6481786e-07 -0.00010772227 0.00017079862 -389.56033 0 161000 -389.56033 -389.56033 1.343059e-05 3.3773072e-05 1.4758184e-05 -8.2394855e-06 -389.56033 0 161100 -389.56033 -389.56033 5.3606692e-08 3.6908619e-07 -2.5111442e-07 4.2848305e-08 -389.56033 0 161200 -389.56033 -389.56033 -8.3772394e-10 1.5823003e-09 4.7578609e-09 -8.8533331e-09 -389.56033 0 161300 -389.56033 -389.56033 2.6981977e-09 1.9453094e-09 1.0033055e-09 5.145978e-09 -389.56033 0 161315 -389.56033 -389.56033 -5.0301645e-09 -6.1696503e-09 -3.5911075e-09 -5.3297356e-09 -389.56033 0 Loop time of 0.894551 on 1 procs for 989 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 = -389.558403183 -389.560330318 -389.560330318 Force two-norm initial, final = 0.461769 1.10496e-11 Force max component initial, final = 0.419656 7.32291e-12 Final line search alpha, max atom move = 1 7.32291e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69587 | 0.69587 | 0.69587 | 0.0 | 77.79 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 2.81 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 2.57 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.1495 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 161315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161315 -389.60837 -389.60837 -69.956096 16.578299 57.912466 -284.35905 -389.60837 0 161400 -389.60923 -389.60923 9.0186365 20.477108 13.490457 -6.9116554 -389.60923 0 161500 -389.60924 -389.60924 0.80415799 0.65259209 0.34822757 1.4116543 -389.60924 0 161600 -389.60924 -389.60924 0.32463736 0.73269088 0.65430577 -0.41308456 -389.60924 0 161700 -389.60924 -389.60924 0.62167909 1.0668875 0.44844678 0.34970295 -389.60924 0 161800 -389.60924 -389.60924 0.094445695 0.31324535 -0.00047590679 -0.029432363 -389.60924 0 161900 -389.60924 -389.60924 0.02541172 0.041247667 0.015143701 0.019843792 -389.60924 0 162000 -389.60924 -389.60924 0.0095271 -0.0072727639 0.027448872 0.008405192 -389.60924 0 162065 -389.60924 -389.60924 0.00016277185 0.0002204911 8.0036202e-05 0.00018778825 -389.60924 0 Loop time of 1.11596 on 1 procs for 750 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608368982 -389.609243852 -389.609243852 Force two-norm initial, final = 0.354475 6.71512e-07 Force max component initial, final = 0.337605 2.61717e-07 Final line search alpha, max atom move = 1 2.61717e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84725 | 0.84725 | 0.84725 | 0.0 | 75.92 Neigh | 0.082738 | 0.082738 | 0.082738 | 0.0 | 7.41 Comm | 0.071861 | 0.071861 | 0.071861 | 0.0 | 6.44 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.07 Other | | 0.1132 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 78 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 : 162065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162065 -389.6288 -389.6288 -7.001301 -15.648125 70.904451 -76.260229 -389.6288 0 162100 -389.62884 -389.62884 5.1065203 3.8404355 4.9983739 6.4807516 -389.62884 0 162200 -389.62885 -389.62885 0.11225003 0.21443202 0.059141995 0.063176082 -389.62885 0 162300 -389.62885 -389.62885 0.2293695 0.21419482 0.20032714 0.27358655 -389.62885 0 162400 -389.62885 -389.62885 0.10799382 -0.2228671 0.300335 0.24651357 -389.62885 0 162500 -389.62885 -389.62885 0.014814454 0.093749311 -0.029483083 -0.019822865 -389.62885 0 162600 -389.62885 -389.62885 1.6213304e-06 1.3536651e-05 -2.1323311e-06 -6.5403291e-06 -389.62885 0 162615 -389.62885 -389.62885 -0.00010577619 -0.00012310522 -5.8527519e-05 -0.00013569582 -389.62885 0 Loop time of 0.768627 on 1 procs for 550 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 = -389.628798057 -389.628847633 -389.628847633 Force two-norm initial, final = 0.12599 2.37411e-07 Force max component initial, final = 0.0905299 1.61101e-07 Final line search alpha, max atom move = 1 1.61101e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61799 | 0.61799 | 0.61799 | 0.0 | 80.40 Neigh | 0.0037735 | 0.0037735 | 0.0037735 | 0.0 | 0.49 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 3.31 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.08 Other | | 0.1207 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 162615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162615 -389.6247 -389.6247 18.361788 -45.642293 72.231375 28.496283 -389.6247 0 162700 -389.62472 -389.62472 0.20096803 0.30504212 0.45369452 -0.15583256 -389.62472 0 162800 -389.62472 -389.62472 0.024400685 -0.0068379799 0.018386713 0.061653322 -389.62472 0 162900 -389.62472 -389.62472 -0.11006724 -0.098750947 -0.092764289 -0.1386865 -389.62472 0 163000 -389.62472 -389.62472 0.00036683921 -0.0027868108 -0.0013576354 0.0052449639 -389.62472 0 163100 -389.62472 -389.62472 0.00021153529 0.00025175001 0.00016052483 0.00022233103 -389.62472 0 163200 -389.62472 -389.62472 2.9110473e-08 2.3770555e-07 1.6646294e-06 -1.8150035e-06 -389.62472 0 163300 -389.62472 -389.62472 -4.0005706e-08 -4.1862131e-08 -4.7587454e-08 -3.0567533e-08 -389.62472 0 163400 -389.62472 -389.62472 1.133805e-09 -1.0232429e-09 2.4712642e-09 1.9533936e-09 -389.62472 0 163405 -389.62472 -389.62472 -7.8179272e-10 -3.3407705e-10 4.7455249e-10 -2.4858536e-09 -389.62472 0 Loop time of 1.0055 on 1 procs for 790 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624697608 -389.624718038 -389.624718038 Force two-norm initial, final = 0.107689 4.13865e-12 Force max component initial, final = 0.085746 2.95097e-12 Final line search alpha, max atom move = 1 2.95097e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83198 | 0.83198 | 0.83198 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03485 | 0.03485 | 0.03485 | 0.0 | 3.47 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.1377 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163405 -389.59992 -389.59992 42.847165 12.230163 -29.430093 145.74142 -389.59992 0 163500 -389.60011 -389.60011 1.0585932 1.6936409 0.833987 0.64815172 -389.60011 0 163600 -389.60011 -389.60011 0.47276943 0.24613946 1.3311714 -0.15900261 -389.60011 0 163700 -389.60011 -389.60011 0.62461044 1.0928489 0.86461755 -0.083635085 -389.60011 0 163800 -389.60011 -389.60011 1.4440241 1.4607719 1.0315607 1.8397397 -389.60011 0 163900 -389.60011 -389.60011 0.079029505 0.18948667 -0.029821171 0.077423016 -389.60011 0 164000 -389.60011 -389.60011 -0.036264887 -0.04616878 -0.028584222 -0.03404166 -389.60011 0 164046 -389.60011 -389.60011 0.0027848629 0.0022271627 0.0071240681 -0.00099664211 -389.60011 0 Loop time of 0.543913 on 1 procs for 641 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 = -389.599916739 -389.600114325 -389.600114325 Force two-norm initial, final = 0.181814 1.19789e-05 Force max component initial, final = 0.173014 8.45834e-06 Final line search alpha, max atom move = 1 8.45834e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4473 | 0.4473 | 0.4473 | 0.0 | 82.24 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 5.02 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 3.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.05098 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 164046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164046 -389.57064 -389.57064 77.090027 -66.599126 85.185697 212.68351 -389.57064 0 164100 -389.57109 -389.57109 17.743275 19.393502 1.8394599 31.996863 -389.57109 0 164200 -389.5711 -389.5711 1.2435562 2.1910945 -2.2146315 3.7542057 -389.5711 0 164300 -389.5711 -389.5711 0.92430616 1.965124 -1.6529867 2.4607812 -389.5711 0 164400 -389.57111 -389.57111 -1.8518391 -0.72101686 1.6512054 -6.4857059 -389.57111 0 164500 -389.57111 -389.57111 -0.084666036 -0.051813501 -0.11729438 -0.08489023 -389.57111 0 164600 -389.57111 -389.57111 -0.19699202 -0.27273713 -0.0050732932 -0.31316564 -389.57111 0 164700 -389.57111 -389.57111 -0.060150078 -0.1062126 -0.043353698 -0.030883931 -389.57111 0 164800 -389.57111 -389.57111 0.014893689 0.012875055 0.017632546 0.014173465 -389.57111 0 164869 -389.57111 -389.57111 -0.00033843271 -3.9440722e-05 -0.0001347448 -0.00084111262 -389.57111 0 Loop time of 0.653983 on 1 procs for 823 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 = -389.570638692 -389.571106798 -389.571106798 Force two-norm initial, final = 0.291516 1.17349e-06 Force max component initial, final = 0.252496 9.98456e-07 Final line search alpha, max atom move = 1 9.98456e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53896 | 0.53896 | 0.53896 | 0.0 | 82.41 Neigh | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 1.21 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 4.12 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.07915 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 164869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164869 -389.53075 -389.53075 37.072108 -125.0863 40.653362 195.64926 -389.53075 0 164900 -389.53123 -389.53123 -3.8152947 -4.3014186 -3.4714347 -3.6730307 -389.53123 0 165000 -389.53126 -389.53126 0.25685297 0.25392925 0.24447804 0.27215163 -389.53126 0 165100 -389.53126 -389.53126 0.13601637 0.37665226 0.034649467 -0.0032526037 -389.53126 0 165200 -389.53126 -389.53126 0.097081932 0.20547769 0.11862685 -0.03285874 -389.53126 0 165300 -389.53126 -389.53126 -0.043559908 -0.047670731 -0.18068601 0.097677019 -389.53126 0 165400 -389.53126 -389.53126 0.028793187 0.038939822 0.026704846 0.020734894 -389.53126 0 165500 -389.53126 -389.53126 -0.0028766548 -0.048092575 -0.027051916 0.066514528 -389.53126 0 165600 -389.53126 -389.53126 -0.014707638 0.011248753 -0.058129901 0.0027582334 -389.53126 0 165700 -389.53126 -389.53126 -0.00021320847 -7.0983074e-05 -0.0013758033 0.00080716099 -389.53126 0 165706 -389.53126 -389.53126 -6.0888935e-05 0.00085524981 5.130163e-07 -0.0010384296 -389.53126 0 Loop time of 0.731583 on 1 procs for 837 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 = -389.530745995 -389.531262809 -389.531262809 Force two-norm initial, final = 0.288967 1.6036e-06 Force max component initial, final = 0.232295 1.23271e-06 Final line search alpha, max atom move = 1 1.23271e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61023 | 0.61023 | 0.61023 | 0.0 | 83.41 Neigh | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.83 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 2.85 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Other | | 0.07873 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 165706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165706 -389.48707 -389.48707 -27.430627 -198.4684 -2.4804493 118.65696 -389.48707 0 165800 -389.48736 -389.48736 1.4621497 2.6132434 2.3719802 -0.59877457 -389.48736 0 165900 -389.48736 -389.48736 0.47916022 0.61574434 0.34811805 0.47361826 -389.48736 0 166000 -389.48736 -389.48736 0.84542838 0.69055069 1.1293109 0.71642352 -389.48736 0 166100 -389.48736 -389.48736 -0.33708942 -0.57019617 -0.24867081 -0.19240127 -389.48736 0 166200 -389.48736 -389.48736 -0.0066661286 -0.038847502 0.011088683 0.0077604326 -389.48736 0 166300 -389.48736 -389.48736 -9.3974863e-05 -0.0002010602 -0.00013977509 5.8910698e-05 -389.48736 0 166400 -389.48736 -389.48736 -3.4082211e-05 -4.6203584e-05 -3.2939016e-05 -2.3104033e-05 -389.48736 0 166500 -389.48736 -389.48736 6.6450366e-08 7.4773181e-08 6.0705629e-08 6.3872288e-08 -389.48736 0 166600 -389.48736 -389.48736 6.7173804e-08 1.1118037e-07 4.3249706e-08 4.7091338e-08 -389.48736 0 166700 -389.48736 -389.48736 7.9718037e-09 5.2371165e-09 9.5311508e-09 9.1471436e-09 -389.48736 0 166788 -389.48736 -389.48736 -1.2166607e-09 7.5426645e-10 -2.4307521e-09 -1.9734966e-09 -389.48736 0 Loop time of 1.36319 on 1 procs for 1082 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487067315 -389.487361691 -389.487361691 Force two-norm initial, final = 0.28084 9.02429e-12 Force max component initial, final = 0.235657 2.88615e-12 Final line search alpha, max atom move = 1 2.88615e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 84.95 Neigh | 0.0098128 | 0.0098128 | 0.0098128 | 0.0 | 0.72 Comm | 0.051632 | 0.051632 | 0.051632 | 0.0 | 3.79 Output | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.13 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.09 Other | | 0.1408 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 166788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166788 -389.44421 -389.44421 -31.268812 -201.99241 -11.347473 119.53345 -389.44421 0 166800 -389.44442 -389.44442 -5.4208241 1.4235261 -0.6127434 -17.073255 -389.44442 0 166900 -389.44445 -389.44445 -0.4127399 -0.35676877 -0.46604717 -0.41540375 -389.44445 0 167000 -389.44445 -389.44445 0.075127644 0.13073584 0.034355621 0.060291468 -389.44445 0 167100 -389.44445 -389.44445 -0.067107056 -0.055053625 -0.084633271 -0.061634273 -389.44445 0 167200 -389.44445 -389.44445 -0.0023801838 -0.0027369084 -0.0079472719 0.0035436288 -389.44445 0 167300 -389.44445 -389.44445 -0.006000759 0.015528393 -0.047686774 0.014156104 -389.44445 0 167400 -389.44445 -389.44445 0.0026782052 0.012837002 -0.0088770863 0.0040746995 -389.44445 0 167500 -389.44445 -389.44445 -8.2373202e-06 9.1699448e-07 -2.565398e-06 -2.3063557e-05 -389.44445 0 167600 -389.44445 -389.44445 1.5224113e-06 3.3650557e-05 -7.474099e-05 4.5657667e-05 -389.44445 0 167697 -389.44445 -389.44445 -5.9049266e-09 -9.1028333e-09 -2.2767407e-08 1.415546e-08 -389.44445 0 Loop time of 1.38544 on 1 procs for 909 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444210295 -389.444451176 -389.444451176 Force two-norm initial, final = 0.283702 8.18351e-11 Force max component initial, final = 0.239838 2.70325e-11 Final line search alpha, max atom move = 1 2.70325e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 83.36 Neigh | 0.041945 | 0.041945 | 0.041945 | 0.0 | 3.03 Comm | 0.029296 | 0.029296 | 0.029296 | 0.0 | 2.11 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.1581 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 167697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167697 -389.40593 -389.40593 27.630168 -75.224132 -3.2005332 161.31517 -389.40593 0 167700 -389.40598 -389.40598 44.171533 2.3549335 28.710923 101.44874 -389.40598 0 167800 -389.40623 -389.40623 -1.9516783 -2.8705488 -0.54826323 -2.4362229 -389.40623 0 167900 -389.40623 -389.40623 -0.71835855 0.23493869 -1.7416421 -0.64837222 -389.40623 0 168000 -389.40623 -389.40623 -1.4580552 -3.0167002 -1.8650002 0.50753499 -389.40623 0 168100 -389.40624 -389.40624 0.24376544 0.25891922 0.28429097 0.18808614 -389.40624 0 168200 -389.40624 -389.40624 -0.013925504 -0.014698552 -0.012864492 -0.014213469 -389.40624 0 168300 -389.40624 -389.40624 -0.00017410069 -0.00012769531 -0.00026864293 -0.00012596385 -389.40624 0 168400 -389.40624 -389.40624 -1.6654546e-07 1.9208117e-06 -2.0759848e-06 -3.4446331e-07 -389.40624 0 168500 -389.40624 -389.40624 -1.1782759e-07 -4.5592495e-07 3.8510868e-07 -2.826665e-07 -389.40624 0 168600 -389.40624 -389.40624 -4.8927784e-08 -1.537916e-07 -6.8559671e-08 7.5567922e-08 -389.40624 0 168613 -389.40624 -389.40624 -4.3834057e-09 -1.6950331e-09 1.4911957e-09 -1.294638e-08 -389.40624 0 Loop time of 1.32504 on 1 procs for 916 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 = -389.405933224 -389.406235258 -389.406235258 Force two-norm initial, final = 0.218946 2.75422e-11 Force max component initial, final = 0.191535 1.53695e-11 Final line search alpha, max atom move = 1 1.53695e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 81.08 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 1.94 Comm | 0.054071 | 0.054071 | 0.054071 | 0.0 | 4.08 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.01318 | 0.01318 | 0.01318 | 0.0 | 0.99 Other | | 0.1575 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 168613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168613 -389.37677 -389.37677 121.23227 141.68756 14.45994 207.54929 -389.37677 0 168700 -389.37718 -389.37718 0.73561711 0.80115381 0.73080582 0.67489168 -389.37718 0 168800 -389.37718 -389.37718 -0.015624117 -0.030039349 -0.0014834134 -0.015349589 -389.37718 0 168900 -389.37718 -389.37718 -0.010171012 -0.0014497727 -0.0062244227 -0.022838841 -389.37718 0 169000 -389.37718 -389.37718 -0.00022726183 0.0011343252 -0.0022764533 0.00046034254 -389.37718 0 169100 -389.37718 -389.37718 -6.2588716e-06 -1.1851216e-06 -7.4567697e-06 -1.0134723e-05 -389.37718 0 169200 -389.37718 -389.37718 -4.0803788e-09 -1.0610377e-08 -1.7064124e-08 1.5433365e-08 -389.37718 0 169251 -389.37718 -389.37718 -4.0389959e-09 -8.0119326e-10 -5.0108526e-09 -6.3049418e-09 -389.37718 0 Loop time of 0.803445 on 1 procs for 638 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 = -389.376765725 -389.377183287 -389.377183287 Force two-norm initial, final = 0.305497 1.13726e-11 Force max component initial, final = 0.246443 7.48649e-12 Final line search alpha, max atom move = 1 7.48649e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.676 | 0.676 | 0.676 | 0.0 | 84.14 Neigh | 0.0095711 | 0.0095711 | 0.0095711 | 0.0 | 1.19 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 1.90 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.1019 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 169251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169251 -389.35788 -389.35788 70.90678 69.71427 -5.5002758 148.50635 -389.35788 0 169300 -389.35803 -389.35803 -1.2118967 -1.2116955 -1.2859077 -1.138087 -389.35803 0 169400 -389.35805 -389.35805 0.027561791 -0.038913218 0.17195029 -0.050351703 -389.35805 0 169500 -389.35805 -389.35805 0.0057236719 -0.055768629 0.053658288 0.019281357 -389.35805 0 169600 -389.35805 -389.35805 -0.0259236 -0.024036699 -0.02900434 -0.024729761 -389.35805 0 169700 -389.35805 -389.35805 1.7547461e-06 4.1101857e-05 -8.6460169e-05 5.0622551e-05 -389.35805 0 169800 -389.35805 -389.35805 -3.0404624e-09 -1.3829954e-08 -1.1365273e-08 1.607384e-08 -389.35805 0 169900 -389.35805 -389.35805 4.510747e-08 4.7455976e-08 7.179943e-08 1.6067004e-08 -389.35805 0 169981 -389.35805 -389.35805 -1.7941614e-11 1.4208461e-09 1.5914346e-11 -1.4905853e-09 -389.35805 0 Loop time of 0.541343 on 1 procs for 730 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 = -389.3578798 -389.35804569 -389.35804569 Force two-norm initial, final = 0.198109 4.92555e-12 Force max component initial, final = 0.176365 1.77015e-12 Final line search alpha, max atom move = 1 1.77015e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44965 | 0.44965 | 0.44965 | 0.0 | 83.06 Neigh | 0.012788 | 0.012788 | 0.012788 | 0.0 | 2.36 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.35 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.14 Other | | 0.05988 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 169981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169981 -389.3454 -389.3454 42.789836 28.024091 -13.667247 114.01266 -389.3454 0 170000 -389.34546 -389.34546 -15.043264 3.9331371 -49.363269 0.3003388 -389.34546 0 170100 -389.34547 -389.34547 1.0492493 1.4118351 1.643848 0.092064897 -389.34547 0 170200 -389.34548 -389.34548 -0.16839455 -0.17089284 -0.15643126 -0.17785953 -389.34548 0 170300 -389.34548 -389.34548 -0.0049286428 -0.014904035 0.020652481 -0.020534375 -389.34548 0 170400 -389.34548 -389.34548 -0.00016233134 -0.00034127957 3.5610728e-05 -0.00018132518 -389.34548 0 170500 -389.34548 -389.34548 -9.2369565e-08 6.7038507e-06 5.5018072e-07 -7.5311401e-06 -389.34548 0 170600 -389.34548 -389.34548 3.0103821e-08 8.85351e-08 -1.458974e-07 1.4767376e-07 -389.34548 0 170700 -389.34548 -389.34548 -6.0783894e-09 -1.0035981e-08 -8.2992419e-09 1.0005485e-10 -389.34548 0 170765 -389.34548 -389.34548 3.7092675e-09 6.5752982e-09 1.4540113e-09 3.098493e-09 -389.34548 0 Loop time of 0.627487 on 1 procs for 784 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 = -389.345404013 -389.345475492 -389.345475492 Force two-norm initial, final = 0.141503 9.20376e-12 Force max component initial, final = 0.135413 7.80981e-12 Final line search alpha, max atom move = 1 7.80981e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51927 | 0.51927 | 0.51927 | 0.0 | 82.75 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 1.76 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 3.52 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.14 Other | | 0.07407 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 170765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170765 -389.33503 -389.33503 1.4146795 -67.336687 -11.582523 83.163249 -389.33503 0 170800 -389.33507 -389.33507 -1.2990011 -1.3452731 -1.1465612 -1.4051689 -389.33507 0 170900 -389.33507 -389.33507 0.31373706 0.20383534 0.39397436 0.34340146 -389.33507 0 171000 -389.33507 -389.33507 0.053061014 -0.1085848 0.12714404 0.1406238 -389.33507 0 171100 -389.33507 -389.33507 0.0098658841 0.0073211482 0.011574413 0.010702091 -389.33507 0 171200 -389.33507 -389.33507 0.00064776947 0.00062179825 0.00068930076 0.0006322094 -389.33507 0 171300 -389.33507 -389.33507 2.5783381e-06 6.4272997e-07 3.8936631e-06 3.1986213e-06 -389.33507 0 171400 -389.33507 -389.33507 -3.2649459e-07 -2.4796687e-07 -3.6458636e-07 -3.6693054e-07 -389.33507 0 171500 -389.33507 -389.33507 9.7323856e-09 2.9149329e-08 -1.748431e-08 1.7532137e-08 -389.33507 0 171600 -389.33507 -389.33507 1.0772165e-09 1.2554973e-09 9.3443305e-10 1.0417193e-09 -389.33507 0 171604 -389.33507 -389.33507 -6.8756566e-11 5.2199735e-10 -7.0067582e-10 -2.7591228e-11 -389.33507 0 Loop time of 1.12564 on 1 procs for 839 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 = -389.335032033 -389.335070392 -389.335070392 Force two-norm initial, final = 0.128275 1.5662e-12 Force max component initial, final = 0.0987791 8.32267e-13 Final line search alpha, max atom move = 1 8.32267e-13 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94976 | 0.94976 | 0.94976 | 0.0 | 84.38 Neigh | 0.0061707 | 0.0061707 | 0.0061707 | 0.0 | 0.55 Comm | 0.050432 | 0.050432 | 0.050432 | 0.0 | 4.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.013073 | 0.013073 | 0.013073 | 0.0 | 1.16 Other | | 0.106 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 171604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171604 -389.33208 -389.33208 -7.2087102 -75.401561 -15.437574 69.213004 -389.33208 0 171700 -389.33213 -389.33213 -0.11123051 0.26554222 0.25293253 -0.85216629 -389.33213 0 171800 -389.33213 -389.33213 0.01675537 0.04930471 0.029850909 -0.028889511 -389.33213 0 171900 -389.33213 -389.33213 -0.00099669973 -0.021222213 0.042977252 -0.024745139 -389.33213 0 172000 -389.33213 -389.33213 3.6787392e-05 -0.000261664 0.00033049693 4.152924e-05 -389.33213 0 172100 -389.33213 -389.33213 -2.6109746e-07 2.2165735e-06 1.0844846e-06 -4.0843504e-06 -389.33213 0 172200 -389.33213 -389.33213 8.7411217e-08 1.2130615e-07 1.001337e-07 4.0793802e-08 -389.33213 0 172257 -389.33213 -389.33213 -3.6581146e-09 -3.6038872e-09 -2.5688704e-09 -4.8015863e-09 -389.33213 0 Loop time of 0.937834 on 1 procs for 653 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 = -389.332084176 -389.332132599 -389.332132599 Force two-norm initial, final = 0.124802 1.02791e-11 Force max component initial, final = 0.0895607 5.70259e-12 Final line search alpha, max atom move = 1 5.70259e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75483 | 0.75483 | 0.75483 | 0.0 | 80.49 Neigh | 0.039058 | 0.039058 | 0.039058 | 0.0 | 4.16 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 4.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.1029 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172257 -389.33955 -389.33955 -34.432547 -122.17128 -24.923134 43.796772 -389.33955 0 172300 -389.33966 -389.33966 0.61041165 0.90990599 0.16508433 0.75624465 -389.33966 0 172400 -389.33966 -389.33966 0.84637385 0.26047363 1.4181668 0.86048115 -389.33966 0 172500 -389.33966 -389.33966 0.50997838 0.62000778 0.27187226 0.63805511 -389.33966 0 172600 -389.33966 -389.33966 0.38162592 0.22356275 0.59532989 0.32598511 -389.33966 0 172700 -389.33966 -389.33966 -0.004278932 -0.0028664553 -0.002179693 -0.0077906476 -389.33966 0 172800 -389.33966 -389.33966 0.00013030874 0.00050086815 0.00059004459 -0.00069998652 -389.33966 0 172863 -389.33966 -389.33966 -4.2945101e-06 -1.1804098e-05 0.00011516215 -0.00011624159 -389.33966 0 Loop time of 0.930168 on 1 procs for 606 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 = -389.339550807 -389.339659165 -389.339659165 Force two-norm initial, final = 0.162102 6.60243e-07 Force max component initial, final = 0.145113 1.64563e-07 Final line search alpha, max atom move = 1 1.64563e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78181 | 0.78181 | 0.78181 | 0.0 | 84.05 Neigh | 0.0050497 | 0.0050497 | 0.0050497 | 0.0 | 0.54 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 3.43 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.07 Other | | 0.1106 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 172863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172863 -389.35594 -389.35594 61.470745 87.503681 -4.6930789 101.60163 -389.35594 0 172900 -389.35603 -389.35603 -0.18810689 -1.9956374 -0.77236745 2.2036842 -389.35603 0 173000 -389.35603 -389.35603 -0.1990406 0.15968306 -0.09019051 -0.66661434 -389.35603 0 173100 -389.35604 -389.35604 -0.65327494 -0.302834 -1.0242422 -0.63274862 -389.35604 0 173200 -389.35604 -389.35604 -0.49011877 -0.76971553 -0.29463692 -0.40600386 -389.35604 0 173300 -389.35604 -389.35604 -0.0014333145 0.036858687 -0.057068414 0.015909784 -389.35604 0 173400 -389.35604 -389.35604 -1.3039609e-05 -0.0003145591 0.00021765273 5.7787546e-05 -389.35604 0 173500 -389.35604 -389.35604 -1.1621159e-08 2.884808e-08 -2.3504708e-09 -6.1361087e-08 -389.35604 0 173600 -389.35604 -389.35604 7.2577355e-10 2.4065752e-09 2.8458171e-09 -3.0750716e-09 -389.35604 0 173636 -389.35604 -389.35604 5.1179853e-09 -7.8766921e-09 5.3006894e-09 1.7929959e-08 -389.35604 0 Loop time of 1.24444 on 1 procs for 773 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 = -389.355939053 -389.356035356 -389.356035356 Force two-norm initial, final = 0.162601 3.21415e-11 Force max component initial, final = 0.120676 2.12959e-11 Final line search alpha, max atom move = 1 2.12959e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 87.85 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 2.20 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 1.67 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.102 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 173636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173636 -389.37776 -389.37776 117.48121 190.47279 3.1268984 158.84393 -389.37776 0 173700 -389.37792 -389.37792 2.7727642 5.6436527 6.7247792 -4.0501393 -389.37792 0 173800 -389.37792 -389.37792 -0.7354238 -0.039988969 -0.87909446 -1.287188 -389.37792 0 173900 -389.37793 -389.37793 -0.39060928 -0.11886305 -0.76684295 -0.28612183 -389.37793 0 174000 -389.37793 -389.37793 -0.044268052 -0.070240792 -0.31794318 0.25537982 -389.37793 0 174100 -389.37793 -389.37793 -0.0024766564 -0.0024739571 -0.002644673 -0.002311339 -389.37793 0 174154 -389.37793 -389.37793 0.00091880157 0.00062123119 0.0013239848 0.00081118868 -389.37793 0 Loop time of 0.871159 on 1 procs for 518 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377759523 -389.37792535 -389.37792535 Force two-norm initial, final = 0.296038 2.02296e-06 Force max component initial, final = 0.226251 1.57314e-06 Final line search alpha, max atom move = 1 1.57314e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69228 | 0.69228 | 0.69228 | 0.0 | 79.47 Neigh | 0.030149 | 0.030149 | 0.030149 | 0.0 | 3.46 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 6.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.07 Other | | 0.09067 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 174154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174154 -389.40174 -389.40174 128.3667 164.26451 11.730998 209.10461 -389.40174 0 174200 -389.40197 -389.40197 -25.92855 -19.035869 -24.501217 -34.248565 -389.40197 0 174300 -389.40202 -389.40202 0.3981524 0.40406011 0.51599604 0.27440105 -389.40202 0 174400 -389.40202 -389.40202 0.060826545 0.050713726 0.070633964 0.061131945 -389.40202 0 174500 -389.40202 -389.40202 -0.0013878781 -0.00012764291 -0.0060005534 0.0019645619 -389.40202 0 174600 -389.40202 -389.40202 -0.00047307698 -0.00049275373 -0.00055574293 -0.00037073426 -389.40202 0 174700 -389.40202 -389.40202 4.8787396e-06 2.2617799e-05 2.4180183e-05 -3.2161763e-05 -389.40202 0 174702 -389.40202 -389.40202 -4.8618444e-05 -0.00020972568 -9.1498096e-05 0.00015536844 -389.40202 0 Loop time of 0.914155 on 1 procs for 548 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401741537 -389.402017925 -389.402017925 Force two-norm initial, final = 0.31806 3.30156e-07 Force max component initial, final = 0.248423 2.49182e-07 Final line search alpha, max atom move = 1 2.49182e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68532 | 0.68532 | 0.68532 | 0.0 | 74.97 Neigh | 0.094788 | 0.094788 | 0.094788 | 0.0 | 10.37 Comm | 0.061004 | 0.061004 | 0.061004 | 0.0 | 6.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.07237 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 174702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174702 -389.42524 -389.42524 82.124944 76.366369 22.918521 147.08994 -389.42524 0 174800 -389.42539 -389.42539 3.7441604 1.1896155 8.6661464 1.3767192 -389.42539 0 174900 -389.42539 -389.42539 -0.032784527 0.0096662511 -0.087389781 -0.020630053 -389.42539 0 175000 -389.42539 -389.42539 -0.022011246 -0.028462575 -0.0069609259 -0.030610238 -389.42539 0 175100 -389.42539 -389.42539 -0.0003291281 -0.00039672901 -0.00028309252 -0.00030756277 -389.42539 0 175168 -389.42539 -389.42539 -2.2666927e-06 -2.4621979e-06 -2.4786222e-06 -1.8592582e-06 -389.42539 0 Loop time of 0.624807 on 1 procs for 466 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 = -389.425239157 -389.425394308 -389.425394308 Force two-norm initial, final = 0.200908 5.91393e-09 Force max component initial, final = 0.174782 2.94589e-09 Final line search alpha, max atom move = 1 2.94589e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50799 | 0.50799 | 0.50799 | 0.0 | 81.30 Neigh | 0.029374 | 0.029374 | 0.029374 | 0.0 | 4.70 Comm | 0.010832 | 0.010832 | 0.010832 | 0.0 | 1.73 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.07611 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 175168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175168 -389.44388 -389.44388 -55.871916 -35.642609 -1.1367971 -130.83634 -389.44388 0 175200 -389.44408 -389.44408 -18.018204 -23.571541 -6.9698556 -23.513216 -389.44408 0 175300 -389.44411 -389.44411 -1.2607378 -3.3098888 -0.085210337 -0.38711418 -389.44411 0 175400 -389.44411 -389.44411 -0.85048968 -0.58959043 -1.2041087 -0.75776992 -389.44411 0 175500 -389.44411 -389.44411 -0.31379949 -0.44475374 -0.2620384 -0.23460634 -389.44411 0 175600 -389.44411 -389.44411 -0.11139615 -0.12482672 -0.096482407 -0.11287934 -389.44411 0 175700 -389.44411 -389.44411 -0.11267624 -0.11242476 -0.20456689 -0.021037069 -389.44411 0 175800 -389.44411 -389.44411 -0.056356001 -0.04336032 -0.084964052 -0.040743632 -389.44411 0 175900 -389.44411 -389.44411 0.013781008 0.003222142 -0.008258067 0.046378948 -389.44411 0 176000 -389.44411 -389.44411 7.0367399e-06 6.1761423e-05 -6.4345922e-06 -3.4216611e-05 -389.44411 0 176100 -389.44411 -389.44411 -9.4268128e-06 -6.9316345e-06 -2.8448552e-05 7.0997476e-06 -389.44411 0 176109 -389.44411 -389.44411 7.6089846e-07 -4.9782444e-05 -7.7433718e-06 5.9808511e-05 -389.44411 0 Loop time of 1.50717 on 1 procs for 941 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443881927 -389.444107178 -389.444107178 Force two-norm initial, final = 0.164282 9.31782e-08 Force max component initial, final = 0.155491 7.10845e-08 Final line search alpha, max atom move = 1 7.10845e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 83.68 Neigh | 0.03498 | 0.03498 | 0.03498 | 0.0 | 2.32 Comm | 0.047651 | 0.047651 | 0.047651 | 0.0 | 3.16 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.84 Other | | 0.1505 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 52 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176109 -389.45229 -389.45229 -0.30519076 -4.9715732 -4.6818243 8.7378252 -389.45229 0 176200 -389.4523 -389.4523 0.031782302 0.035855308 0.030714055 0.028777544 -389.4523 0 176300 -389.4523 -389.4523 0.00095998266 -0.00050866261 0.0017617118 0.0016268988 -389.4523 0 176384 -389.4523 -389.4523 0.00013912967 0.00017986114 0.0002105507 2.6977183e-05 -389.4523 0 Loop time of 0.404604 on 1 procs for 275 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452290457 -389.452298804 -389.452298804 Force two-norm initial, final = 0.0172612 4.7918e-07 Force max component initial, final = 0.010383 2.50196e-07 Final line search alpha, max atom move = 1 2.50196e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34696 | 0.34696 | 0.34696 | 0.0 | 85.75 Neigh | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.15 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 3.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.06 Other | | 0.04214 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176384 -389.44496 -389.44496 -107.99881 -83.695044 -33.841919 -206.45946 -389.44496 0 176400 -389.44516 -389.44516 -24.229424 -21.565255 -11.645194 -39.477822 -389.44516 0 176500 -389.44527 -389.44527 4.4720798 4.8163023 3.8103475 4.7895895 -389.44527 0 176600 -389.44527 -389.44527 0.92392862 1.1115348 0.96455969 0.69569138 -389.44527 0 176700 -389.44527 -389.44527 0.27870912 0.0077853594 0.044175961 0.78416604 -389.44527 0 176800 -389.44527 -389.44527 -0.029505383 -0.044554953 -0.019891984 -0.024069213 -389.44527 0 176900 -389.44527 -389.44527 -0.016388032 -0.023068356 -0.016474718 -0.0096210222 -389.44527 0 177000 -389.44527 -389.44527 -0.0065084723 -0.001918012 -0.0058800461 -0.011727359 -389.44527 0 177100 -389.44527 -389.44527 -0.0069526713 -0.0070198589 -0.0071294167 -0.0067087383 -389.44527 0 177200 -389.44527 -389.44527 2.6881404e-08 -1.3043455e-07 1.0712278e-07 1.0395599e-07 -389.44527 0 177300 -389.44527 -389.44527 -2.0450526e-09 -2.5979022e-08 4.8766105e-08 -2.8922241e-08 -389.44527 0 177381 -389.44527 -389.44527 -6.2325922e-10 5.7519066e-09 -1.902391e-08 1.1402226e-08 -389.44527 0 Loop time of 1.3375 on 1 procs for 997 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 = -389.444956995 -389.445266934 -389.445266934 Force two-norm initial, final = 0.268978 2.82359e-11 Force max component initial, final = 0.245332 2.26003e-11 Final line search alpha, max atom move = 1 2.26003e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 77.90 Neigh | 0.051808 | 0.051808 | 0.051808 | 0.0 | 3.87 Comm | 0.067716 | 0.067716 | 0.067716 | 0.0 | 5.06 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.21 Other | | 0.1598 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 177381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177381 -389.41671 -389.41671 -148.71113 -153.23026 -48.957963 -243.94516 -389.41671 0 177400 -389.41691 -389.41691 -19.55788 -17.195863 -25.905219 -15.572559 -389.41691 0 177500 -389.41703 -389.41703 -0.43244468 -0.44366055 -0.28511534 -0.56855814 -389.41703 0 177600 -389.41703 -389.41703 0.13976982 0.03710599 0.23626261 0.14594087 -389.41703 0 177700 -389.41703 -389.41703 0.025359812 0.029043319 0.023936211 0.023099906 -389.41703 0 177800 -389.41703 -389.41703 -0.0020491144 0.0040095318 0.0053008155 -0.015457691 -389.41703 0 177900 -389.41703 -389.41703 -0.00027213321 -0.00026812257 -0.00063839694 9.011989e-05 -389.41703 0 178000 -389.41703 -389.41703 5.9834417e-06 6.0979156e-06 4.3887532e-06 7.4636563e-06 -389.41703 0 Loop time of 0.922786 on 1 procs for 619 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416708188 -389.417034251 -389.417034251 Force two-norm initial, final = 0.348601 1.26869e-08 Force max component initial, final = 0.28982 8.8674e-09 Final line search alpha, max atom move = 1 8.8674e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73922 | 0.73922 | 0.73922 | 0.0 | 80.11 Neigh | 0.012047 | 0.012047 | 0.012047 | 0.0 | 1.31 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 1.61 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.07 Other | | 0.1559 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 178000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178000 -389.35898 -389.35898 15.286321 -58.024276 -33.028636 136.91187 -389.35898 0 178100 -389.35995 -389.35995 -0.2580584 -0.59282852 -0.10893153 -0.072415141 -389.35995 0 178200 -389.35995 -389.35995 -0.014334821 -0.13724318 -0.061080391 0.15531911 -389.35995 0 178300 -389.35995 -389.35995 -0.00066823176 -0.0060528421 -0.0020965858 0.0061447326 -389.35995 0 178400 -389.35995 -389.35995 -9.2447202e-06 4.5158786e-05 -0.00018048504 0.00010759209 -389.35995 0 178500 -389.35995 -389.35995 -4.4645052e-07 5.5919955e-07 -1.2996625e-06 -5.9888867e-07 -389.35995 0 178592 -389.35995 -389.35995 5.4456531e-09 1.0261346e-08 -1.1064817e-09 7.1820954e-09 -389.35995 0 Loop time of 0.827712 on 1 procs for 592 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 = -389.358982497 -389.359950046 -389.359950046 Force two-norm initial, final = 0.218506 1.76427e-11 Force max component initial, final = 0.162624 1.21906e-11 Final line search alpha, max atom move = 1 1.21906e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71308 | 0.71308 | 0.71308 | 0.0 | 86.15 Neigh | 0.0096743 | 0.0096743 | 0.0096743 | 0.0 | 1.17 Comm | 0.046111 | 0.046111 | 0.046111 | 0.0 | 5.57 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.07 Other | | 0.05816 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 178592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178592 -389.27262 -389.27262 169.62582 50.859457 8.4917148 449.52628 -389.27262 0 178600 -389.27529 -389.27529 -7.2391549 6.031611 10.641909 -38.390985 -389.27529 0 178700 -389.27615 -389.27615 13.431496 8.649465 15.823347 15.821675 -389.27615 0 178800 -389.27617 -389.27617 -0.77501755 -1.7482738 -0.28937528 -0.28740354 -389.27617 0 178900 -389.27617 -389.27617 -0.22413215 -0.081861574 -0.47609278 -0.11444209 -389.27617 0 179000 -389.27617 -389.27617 -0.038247511 -0.050782746 -0.010993574 -0.052966212 -389.27617 0 179100 -389.27617 -389.27617 -0.0031012022 0.0025571059 -0.015890751 0.0040300387 -389.27617 0 179200 -389.27617 -389.27617 -0.0055780275 -0.0042554422 -0.0070985315 -0.0053801087 -389.27617 0 179300 -389.27617 -389.27617 0.00052127486 0.00097474065 -0.0031811518 0.0037702358 -389.27617 0 179400 -389.27617 -389.27617 3.8945247e-07 1.363977e-06 1.693489e-06 -1.8891086e-06 -389.27617 0 179422 -389.27617 -389.27617 8.4202405e-07 5.8652891e-06 -7.43061e-06 4.091393e-06 -389.27617 0 Loop time of 1.21518 on 1 procs for 830 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 = -389.27261611 -389.276166782 -389.276166782 Force two-norm initial, final = 0.581156 1.35921e-08 Force max component initial, final = 0.533965 8.82822e-09 Final line search alpha, max atom move = 1 8.82822e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91495 | 0.91495 | 0.91495 | 0.0 | 75.29 Neigh | 0.072457 | 0.072457 | 0.072457 | 0.0 | 5.96 Comm | 0.075249 | 0.075249 | 0.075249 | 0.0 | 6.19 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.07 Other | | 0.1515 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 179422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179422 -389.16819 -389.16819 314.2833 179.5057 67.287639 696.05654 -389.16819 0 179500 -389.17489 -389.17489 -9.9276983 -0.59921516 -9.2214402 -19.96244 -389.17489 0 179600 -389.17506 -389.17506 1.0183426 -1.5752422 1.8755048 2.7547651 -389.17506 0 179700 -389.17506 -389.17506 0.092002632 -0.030286032 0.36340849 -0.057114566 -389.17506 0 179800 -389.17506 -389.17506 -0.70799076 -0.85800634 -0.671054 -0.59491194 -389.17506 0 179900 -389.17506 -389.17506 0.011936589 0.026212976 0.0075178664 0.0020789238 -389.17506 0 179991 -389.17506 -389.17506 -0.00016628846 -0.00040476984 -7.3335258e-05 -2.0760271e-05 -389.17506 0 Loop time of 0.902555 on 1 procs for 569 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 = -389.16819095 -389.175059832 -389.175059832 Force two-norm initial, final = 0.907924 1.1811e-06 Force max component initial, final = 0.827009 4.81229e-07 Final line search alpha, max atom move = 1 4.81229e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67566 | 0.67566 | 0.67566 | 0.0 | 74.86 Neigh | 0.10732 | 0.10732 | 0.10732 | 0.0 | 11.89 Comm | 0.041637 | 0.041637 | 0.041637 | 0.0 | 4.61 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.07727 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179991 -389.05736 -389.05736 350.8433 167.17745 74.915036 810.43743 -389.05736 0 180000 -389.06427 -389.06427 -239.43944 -255.59879 -347.37712 -115.3424 -389.06427 0 180100 -389.06597 -389.06597 1.1025904 5.1615566 -3.2315323 1.377747 -389.06597 0 180200 -389.06612 -389.06612 -0.95705161 -0.043111529 0.77932769 -3.607371 -389.06612 0 180300 -389.06612 -389.06612 -0.17060291 -0.080160647 -0.40093309 -0.030715007 -389.06612 0 180400 -389.06612 -389.06612 0.12349995 0.041843702 0.23328378 0.095372357 -389.06612 0 180500 -389.06612 -389.06612 0.0023332994 0.034912533 -0.014845999 -0.013066636 -389.06612 0 180600 -389.06612 -389.06612 -0.019723156 -0.017609201 -0.019874541 -0.021685727 -389.06612 0 180632 -389.06612 -389.06612 0.00097380351 0.0047441858 -0.005133407 0.0033106316 -389.06612 0 Loop time of 0.672135 on 1 procs for 641 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 = -389.057363414 -389.066119434 -389.066119434 Force two-norm initial, final = 1.03931 2.58068e-05 Force max component initial, final = 0.963373 7.43831e-06 Final line search alpha, max atom move = 1 7.43831e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45606 | 0.45606 | 0.45606 | 0.0 | 67.85 Neigh | 0.071714 | 0.071714 | 0.071714 | 0.0 | 10.67 Comm | 0.043471 | 0.043471 | 0.043471 | 0.0 | 6.47 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.1002 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180632 -388.94495 -388.94495 400.65597 237.99566 112.43025 851.542 -388.94495 0 180700 -388.95387 -388.95387 2.0563805 11.542383 -3.3633083 -2.0099327 -388.95387 0 180800 -388.95399 -388.95399 -2.3881574 -8.6266389 2.7896321 -1.3274653 -388.95399 0 180900 -388.95399 -388.95399 0.0011011119 0.28520421 -0.12657523 -0.15532565 -388.95399 0 181000 -388.95399 -388.95399 -0.18305902 -0.33171059 -0.11505245 -0.10241403 -388.95399 0 181100 -388.95399 -388.95399 -0.067749012 -0.075674708 -0.057565275 -0.070007052 -388.95399 0 181200 -388.95399 -388.95399 -0.03707391 -0.076036867 -0.0038697896 -0.031315074 -388.95399 0 181300 -388.95399 -388.95399 -0.019017573 -0.034210126 -0.009794482 -0.013048112 -388.95399 0 181400 -388.95399 -388.95399 7.98543e-06 0.00023266088 -0.0001063309 -0.00010237369 -388.95399 0 181500 -388.95399 -388.95399 6.8045445e-06 -9.6385512e-06 2.6216834e-05 3.8353509e-06 -388.95399 0 181600 -388.95399 -388.95399 7.0588349e-07 4.7652207e-06 -3.6290265e-06 9.8145627e-07 -388.95399 0 181700 -388.95399 -388.95399 -3.0880997e-08 3.932585e-07 1.3374068e-07 -6.1964217e-07 -388.95399 0 181800 -388.95399 -388.95399 6.3670736e-10 7.289507e-10 4.5614316e-10 7.2502823e-10 -388.95399 0 181828 -388.95399 -388.95399 3.261442e-09 3.8608142e-09 2.1365626e-09 3.7869491e-09 -388.95399 0 Loop time of 1.33465 on 1 procs for 1196 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 = -388.944950707 -388.953993311 -388.953993311 Force two-norm initial, final = 1.11249 7.03764e-12 Force max component initial, final = 1.01284 4.59513e-12 Final line search alpha, max atom move = 1 4.59513e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 83.97 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 2.80 Comm | 0.03003 | 0.03003 | 0.03003 | 0.0 | 2.25 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.09 Other | | 0.1452 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181828 -388.8368 -388.8368 505.4774 398.74417 194.93197 922.75605 -388.8368 0 181900 -388.84792 -388.84792 30.813494 64.643856 -22.142778 49.939403 -388.84792 0 182000 -388.84814 -388.84814 -0.72504177 -0.82932968 -0.80318491 -0.54261073 -388.84814 0 182100 -388.84815 -388.84815 -0.85922283 -0.98705333 -0.92432638 -0.66628877 -388.84815 0 182200 -388.84815 -388.84815 0.046117251 0.030378947 0.24267522 -0.13470242 -388.84815 0 182300 -388.84815 -388.84815 0.0012862312 0.0012124132 0.0050114531 -0.0023651727 -388.84815 0 182400 -388.84815 -388.84815 -0.00093516672 -0.0010183749 -0.00069239416 -0.0010947311 -388.84815 0 182500 -388.84815 -388.84815 -8.0968906e-06 -7.7184879e-06 -8.7779234e-06 -7.7942604e-06 -388.84815 0 182600 -388.84815 -388.84815 -1.3694901e-08 1.7240897e-09 3.4209175e-11 -4.2843001e-08 -388.84815 0 182695 -388.84815 -388.84815 -4.6012123e-09 1.043658e-09 -8.1368551e-09 -6.7104397e-09 -388.84815 0 Loop time of 1.16204 on 1 procs for 867 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 = -388.836798479 -388.848148208 -388.848148208 Force two-norm initial, final = 1.26944 1.47948e-11 Force max component initial, final = 1.09817 9.69042e-12 Final line search alpha, max atom move = 1 9.69042e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90847 | 0.90847 | 0.90847 | 0.0 | 78.18 Neigh | 0.098748 | 0.098748 | 0.098748 | 0.0 | 8.50 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 3.84 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.1092 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 182695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182695 -388.74428 -388.74428 453.28713 310.56076 180.57373 868.72689 -388.74428 0 182700 -388.75098 -388.75098 271.52413 170.78056 1.3153078 642.47651 -388.75098 0 182800 -388.7559 -388.7559 1.8868502 12.028808 -6.2060356 -0.16222166 -388.7559 0 182900 -388.75596 -388.75596 -0.20077494 0.090751404 -0.048071754 -0.64500446 -388.75596 0 183000 -388.75596 -388.75596 -0.19304456 -0.21951721 -0.17793435 -0.18168213 -388.75596 0 183100 -388.75596 -388.75596 0.086786889 0.084407801 0.053452257 0.12250061 -388.75596 0 183200 -388.75596 -388.75596 0.00932559 0.01093543 0.0064966758 0.010544665 -388.75596 0 183300 -388.75596 -388.75596 9.8101744e-05 0.00010888471 7.7844327e-05 0.0001075762 -388.75596 0 183400 -388.75596 -388.75596 -2.5764494e-08 1.7558785e-06 -1.0240135e-06 -8.091584e-07 -388.75596 0 183500 -388.75596 -388.75596 9.5551094e-09 -1.8376564e-08 2.2789568e-09 4.4762936e-08 -388.75596 0 183547 -388.75596 -388.75596 -7.8037562e-08 -9.2459775e-08 -7.6383513e-08 -6.5269396e-08 -388.75596 0 Loop time of 1.13809 on 1 procs for 852 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 = -388.744277222 -388.755963486 -388.755963486 Force two-norm initial, final = 1.16534 1.64409e-10 Force max component initial, final = 1.03471 1.10233e-10 Final line search alpha, max atom move = 1 1.10233e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97344 | 0.97344 | 0.97344 | 0.0 | 85.53 Neigh | 0.058412 | 0.058412 | 0.058412 | 0.0 | 5.13 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 1.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Other | | 0.08549 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183547 -388.67215 -388.67215 428.37429 360.09567 172.41249 752.61471 -388.67215 0 183600 -388.68303 -388.68303 5.6365047 -5.0957178 18.038701 3.9665312 -388.68303 0 183700 -388.68431 -388.68431 13.198572 16.385135 16.905164 6.3054171 -388.68431 0 183800 -388.68437 -388.68437 -5.08038 -3.7155396 -5.1521582 -6.3734421 -388.68437 0 183900 -388.68437 -388.68437 0.0038501856 0.0049641719 0.0024022648 0.0041841201 -388.68437 0 184000 -388.68437 -388.68437 0.00071891321 0.00078912151 0.00040841383 0.00095920429 -388.68437 0 184060 -388.68437 -388.68437 0.00079273312 0.002178952 -0.0012310057 0.0014302531 -388.68437 0 Loop time of 0.685459 on 1 procs for 513 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672146495 -388.684368526 -388.684368526 Force two-norm initial, final = 1.05378 3.91325e-06 Force max component initial, final = 0.897238 2.60078e-06 Final line search alpha, max atom move = 1 2.60078e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4877 | 0.4877 | 0.4877 | 0.0 | 71.15 Neigh | 0.10882 | 0.10882 | 0.10882 | 0.0 | 15.87 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 3.86 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.07 Other | | 0.06191 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184060 -388.62615 -388.62615 311.74808 334.92892 95.528915 504.78639 -388.62615 0 184100 -388.63546 -388.63546 37.667071 60.243906 2.0433987 50.713907 -388.63546 0 184200 -388.63794 -388.63794 -52.244881 -65.627064 -13.505247 -77.602333 -388.63794 0 184300 -388.638 -388.638 -0.01433295 0.062641659 -0.010897781 -0.094742729 -388.638 0 184400 -388.638 -388.638 -0.099767175 -0.23953018 -0.22288762 0.16311628 -388.638 0 184500 -388.638 -388.638 0.041090312 -0.11751839 -0.13271855 0.37350787 -388.638 0 184600 -388.638 -388.638 0.067446213 0.092638898 0.044431299 0.065268443 -388.638 0 184700 -388.638 -388.638 0.00029570559 -0.0007276127 0.0023441126 -0.00072938308 -388.638 0 184800 -388.638 -388.638 -1.4119614e-07 -4.3135116e-07 8.6349133e-08 -7.8586392e-08 -388.638 0 184900 -388.638 -388.638 -2.7522876e-08 -2.1348148e-09 1.1134835e-07 -1.9178216e-07 -388.638 0 185000 -388.638 -388.638 -1.2107131e-09 3.6642568e-09 7.9350607e-09 -1.5231457e-08 -388.638 0 185023 -388.638 -388.638 2.9780724e-09 3.4829142e-09 -4.3632069e-09 9.8145097e-09 -388.638 0 Loop time of 1.17566 on 1 procs for 963 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 = -388.626150382 -388.638001585 -388.638001585 Force two-norm initial, final = 0.761991 1.36115e-11 Force max component initial, final = 0.602495 1.17106e-11 Final line search alpha, max atom move = 1 1.17106e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94778 | 0.94778 | 0.94778 | 0.0 | 80.62 Neigh | 0.04899 | 0.04899 | 0.04899 | 0.0 | 4.17 Comm | 0.043476 | 0.043476 | 0.043476 | 0.0 | 3.70 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.08 Other | | 0.1343 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185023 -388.60246 -388.60246 299.65569 331.31036 86.614968 481.04174 -388.60246 0 185100 -388.61158 -388.61158 -21.331323 -56.719911 29.911792 -37.18585 -388.61158 0 185200 -388.61252 -388.61252 -6.5918226 -8.6288679 -6.2444574 -4.9021426 -388.61252 0 185300 -388.61273 -388.61273 -9.0537586 -14.288601 -5.090015 -7.7826602 -388.61273 0 185400 -388.61277 -388.61277 5.2957096 6.4963951 6.4693924 2.9213413 -388.61277 0 185500 -388.61278 -388.61278 1.5083895 0.27714331 2.1520796 2.0959456 -388.61278 0 185600 -388.61278 -388.61278 1.3407106 0.52172242 1.952949 1.5474602 -388.61278 0 185700 -388.61278 -388.61278 0.98821616 1.5002113 0.60471342 0.85972372 -388.61278 0 185800 -388.61278 -388.61278 -0.33919831 -0.061098763 -0.23370317 -0.72279301 -388.61278 0 185900 -388.61278 -388.61278 -0.24766914 -0.17835233 -0.06730377 -0.49735132 -388.61278 0 186000 -388.61278 -388.61278 -0.12866341 -0.078601022 -0.21421496 -0.093174246 -388.61278 0 186100 -388.61278 -388.61278 0.092823979 0.074306661 0.11427669 0.089888591 -388.61278 0 186200 -388.61278 -388.61278 0.053965945 0.02705312 0.039264217 0.095580497 -388.61278 0 186300 -388.61278 -388.61278 0.079892683 0.14780852 0.1869981 -0.095128575 -388.61278 0 186400 -388.61278 -388.61278 0.08199507 0.073110316 0.057675627 0.11519927 -388.61278 0 186500 -388.61278 -388.61278 0.0065968329 -0.29645726 0.044885494 0.27136226 -388.61278 0 186577 -388.61278 -388.61278 2.7270599e-05 0.0055291954 -0.0021185889 -0.0033287947 -388.61278 0 Loop time of 2.13323 on 1 procs for 1554 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 = -388.602457784 -388.612782757 -388.612782757 Force two-norm initial, final = 0.727677 8.28566e-06 Force max component initial, final = 0.574875 6.62001e-06 Final line search alpha, max atom move = 1 6.62001e-06 Iterations, force evaluations = 1554 3108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6717 | 1.6717 | 1.6717 | 0.0 | 78.36 Neigh | 0.1212 | 0.1212 | 0.1212 | 0.0 | 5.68 Comm | 0.074707 | 0.074707 | 0.074707 | 0.0 | 3.50 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.07 Other | | 0.2639 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 209 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186577 -388.6088 -388.6088 403.97804 510.73957 129.7702 571.42434 -388.6088 0 186600 -388.61749 -388.61749 9.5789977 49.771094 -91.919273 70.885171 -388.61749 0 186700 -388.62425 -388.62425 9.1151378 8.1940677 10.382165 8.7691805 -388.62425 0 186800 -388.6245 -388.6245 -1.1582794 -1.389661 -1.1057524 -0.97942479 -388.6245 0 186900 -388.62451 -388.62451 0.66019204 0.8270034 0.91728131 0.23629141 -388.62451 0 187000 -388.62451 -388.62451 -0.065395504 -0.46807732 0.25391979 0.01797102 -388.62451 0 187100 -388.62451 -388.62451 -0.00280244 0.021286637 -0.015415908 -0.014278048 -388.62451 0 187198 -388.62451 -388.62451 -0.0008561881 -0.0024869194 2.2973333e-05 -0.0001046182 -388.62451 0 Loop time of 0.847423 on 1 procs for 621 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 = -388.60880448 -388.62450927 -388.62450927 Force two-norm initial, final = 0.944525 2.99729e-06 Force max component initial, final = 0.684207 2.98217e-06 Final line search alpha, max atom move = 1 2.98217e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65825 | 0.65825 | 0.65825 | 0.0 | 77.68 Neigh | 0.049377 | 0.049377 | 0.049377 | 0.0 | 5.83 Comm | 0.027949 | 0.027949 | 0.027949 | 0.0 | 3.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.1111 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187198 -388.63986 -388.63986 203.79641 201.12656 132.94324 277.31942 -388.63986 0 187200 -388.63992 -388.63992 -11.724317 -7.3158427 23.221336 -51.078446 -388.63992 0 187300 -388.64146 -388.64146 -7.7971845 -7.5884966 -22.596454 6.7933975 -388.64146 0 187400 -388.64148 -388.64148 1.4622173 1.9435244 2.2145284 0.22859899 -388.64148 0 187500 -388.64148 -388.64148 0.89509907 0.61474263 1.2293817 0.84117291 -388.64148 0 187600 -388.64148 -388.64148 0.033460848 0.064460025 0.021636037 0.014286484 -388.64148 0 187700 -388.64148 -388.64148 -0.0036157012 -0.0058139388 -0.00052036709 -0.0045127977 -388.64148 0 187800 -388.64148 -388.64148 -2.7639777e-06 -7.7517757e-07 -2.0876894e-06 -5.4290661e-06 -388.64148 0 187832 -388.64148 -388.64148 -2.7350888e-07 -3.0111899e-06 6.40692e-06 -4.2162567e-06 -388.64148 0 Loop time of 0.903473 on 1 procs for 634 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 = -388.639860831 -388.641482463 -388.641482463 Force two-norm initial, final = 0.4475 1.44304e-08 Force max component initial, final = 0.332672 7.6895e-09 Final line search alpha, max atom move = 1 7.6895e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66425 | 0.66425 | 0.66425 | 0.0 | 73.52 Neigh | 0.1068 | 0.1068 | 0.1068 | 0.0 | 11.82 Comm | 0.038257 | 0.038257 | 0.038257 | 0.0 | 4.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.013162 | 0.013162 | 0.013162 | 0.0 | 1.46 Other | | 0.0809 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 105 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 : 187832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187832 -388.6504 -388.6504 75.379724 90.53955 23.5113 112.08832 -388.6504 0 187900 -388.65062 -388.65062 -5.5486057 1.1992417 -12.255598 -5.5894603 -388.65062 0 188000 -388.65064 -388.65064 -0.076926275 -0.2287946 -0.060110059 0.05812584 -388.65064 0 188100 -388.65064 -388.65064 0.086138404 -0.00084297746 0.4697334 -0.21047521 -388.65064 0 188200 -388.65064 -388.65064 0.0027253244 -0.10318549 -0.0049736662 0.11633513 -388.65064 0 188300 -388.65064 -388.65064 0.051647508 0.05399387 0.084481507 0.016467147 -388.65064 0 188400 -388.65064 -388.65064 0.01339028 0.019695271 -0.029716965 0.050192533 -388.65064 0 188500 -388.65064 -388.65064 0.012520544 -0.0020885408 0.018315454 0.02133472 -388.65064 0 188600 -388.65064 -388.65064 -0.00032528572 -0.013688803 0.031786345 -0.019073399 -388.65064 0 188700 -388.65064 -388.65064 2.6319199e-05 2.2032057e-05 5.9946628e-05 -3.0210893e-06 -388.65064 0 188800 -388.65064 -388.65064 1.4491702e-06 1.0711789e-06 1.4346822e-06 1.8416495e-06 -388.65064 0 188900 -388.65064 -388.65064 -1.4822757e-09 -4.7426606e-09 -3.1723314e-09 3.4681649e-09 -388.65064 0 189000 -388.65064 -388.65064 1.6776055e-08 1.8053433e-08 1.5185182e-08 1.7089551e-08 -388.65064 0 189100 -388.65064 -388.65064 4.6297188e-09 3.4679799e-09 2.1024176e-09 8.3187587e-09 -388.65064 0 189151 -388.65064 -388.65064 -2.7130352e-09 -4.4386726e-09 -9.6416974e-10 -2.7362631e-09 -388.65064 0 Loop time of 1.66535 on 1 procs for 1319 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 = -388.650396436 -388.650637249 -388.650637249 Force two-norm initial, final = 0.177845 6.57296e-12 Force max component initial, final = 0.134531 5.32802e-12 Final line search alpha, max atom move = 1 5.32802e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 83.99 Neigh | 0.023628 | 0.023628 | 0.023628 | 0.0 | 1.42 Comm | 0.052505 | 0.052505 | 0.052505 | 0.0 | 3.15 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.07 Other | | 0.189 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189151 -388.64898 -388.64898 -13.133956 -16.031528 -4.0909375 -19.279403 -388.64898 0 189200 -388.64899 -388.64899 3.2306608 2.0362112 4.1725075 3.4832638 -388.64899 0 189300 -388.64899 -388.64899 -0.0026002431 -0.025202035 0.04793863 -0.030537325 -388.64899 0 189400 -388.64899 -388.64899 6.9693594e-05 -0.00042177568 0.0060713819 -0.0054405255 -388.64899 0 189500 -388.64899 -388.64899 5.1835014e-05 4.8409563e-05 0.00011037403 -3.2785496e-06 -388.64899 0 189528 -388.64899 -388.64899 -3.9374028e-05 -4.6972488e-05 -3.2926149e-05 -3.8223448e-05 -388.64899 0 Loop time of 0.488138 on 1 procs for 377 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 = -388.648978506 -388.648985716 -388.648985716 Force two-norm initial, final = 0.0309371 8.30657e-08 Force max component initial, final = 0.0231439 5.63868e-08 Final line search alpha, max atom move = 1 5.63868e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42622 | 0.42622 | 0.42622 | 0.0 | 87.32 Neigh | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.25 Comm | 0.0083501 | 0.0083501 | 0.0083501 | 0.0 | 1.71 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.08 Other | | 0.05191 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 189528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189528 -388.63668 -388.63668 -93.066343 -113.65509 -28.087485 -137.45646 -388.63668 0 189600 -388.63706 -388.63706 6.6561257 10.628182 1.1788576 8.1613375 -388.63706 0 189700 -388.63707 -388.63707 0.19595866 -0.98504449 1.3381986 0.23472191 -388.63707 0 189800 -388.63707 -388.63707 0.59913103 1.290239 0.37719365 0.12996044 -388.63707 0 189900 -388.63707 -388.63707 0.75833847 0.11512167 0.37035593 1.7895378 -388.63707 0 190000 -388.63707 -388.63707 0.02275288 0.016834145 0.022329623 0.029094872 -388.63707 0 190100 -388.63707 -388.63707 7.3186805e-05 0.0010320082 -0.00043434192 -0.0003781059 -388.63707 0 190200 -388.63707 -388.63707 1.6836764e-06 2.3518414e-06 9.4608314e-06 -6.7616435e-06 -388.63707 0 190210 -388.63707 -388.63707 -7.4847733e-06 -6.2726026e-06 -7.9472686e-06 -8.2344488e-06 -388.63707 0 Loop time of 0.909129 on 1 procs for 682 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 = -388.636676247 -388.637071368 -388.637071368 Force two-norm initial, final = 0.219887 1.64774e-08 Force max component initial, final = 0.165004 9.88411e-09 Final line search alpha, max atom move = 1 9.88411e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73327 | 0.73327 | 0.73327 | 0.0 | 80.66 Neigh | 0.036681 | 0.036681 | 0.036681 | 0.0 | 4.03 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 1.71 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.1229 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 190210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190210 -388.61696 -388.61696 -213.32826 -218.52432 -131.11585 -290.34461 -388.61696 0 190300 -388.61899 -388.61899 -0.28773088 -6.4055232 4.964279 0.57805152 -388.61899 0 190400 -388.61907 -388.61907 0.20971906 -0.043195819 0.70469209 -0.032339086 -388.61907 0 190500 -388.61907 -388.61907 -0.10423421 -0.80623559 0.69859211 -0.20505914 -388.61907 0 190600 -388.61907 -388.61907 -0.47126867 -0.094059834 -0.53743887 -0.78230731 -388.61907 0 190700 -388.61907 -388.61907 -0.23304134 0.06462875 -0.58273532 -0.18101745 -388.61907 0 190800 -388.61907 -388.61907 -0.0086852242 -0.016560707 -0.0092021201 -0.00029284575 -388.61907 0 190900 -388.61907 -388.61907 -0.0013204254 -0.0014234066 -0.00018153507 -0.0023563346 -388.61907 0 191000 -388.61907 -388.61907 0.00016322538 -0.00056821543 0.00097946867 7.8422894e-05 -388.61907 0 191100 -388.61907 -388.61907 8.6054504e-08 4.6418853e-09 1.5590626e-07 9.7615366e-08 -388.61907 0 191115 -388.61907 -388.61907 -5.350335e-09 1.1175603e-08 -6.2615938e-08 3.5389329e-08 -388.61907 0 Loop time of 1.13338 on 1 procs for 905 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 = -388.616957606 -388.619070935 -388.619070935 Force two-norm initial, final = 0.470395 1.04775e-10 Force max component initial, final = 0.348444 7.51019e-11 Final line search alpha, max atom move = 1 7.51019e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88045 | 0.88045 | 0.88045 | 0.0 | 77.68 Neigh | 0.050671 | 0.050671 | 0.050671 | 0.0 | 4.47 Comm | 0.046463 | 0.046463 | 0.046463 | 0.0 | 4.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1549 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 191115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191115 -388.60059 -388.60059 -407.83601 -526.63664 -160.01639 -536.855 -388.60059 0 191200 -388.61518 -388.61518 -131.47045 -81.630424 -88.394372 -224.38656 -388.61518 0 191300 -388.61717 -388.61717 23.997539 32.877577 15.306299 23.808741 -388.61717 0 191400 -388.6175 -388.6175 -1.9834843 -1.1822005 -3.3598809 -1.4083714 -388.6175 0 191500 -388.61757 -388.61757 -0.11964243 0.016588376 -0.10484939 -0.27066627 -388.61757 0 191600 -388.61757 -388.61757 -0.62681514 -0.65937118 -0.60721793 -0.61385631 -388.61757 0 191700 -388.61757 -388.61757 -0.44188478 -0.41712852 -0.58127257 -0.32725325 -388.61757 0 191800 -388.61757 -388.61757 -0.15574767 -0.10434756 -0.17181803 -0.19107741 -388.61757 0 191900 -388.61757 -388.61757 -0.0002587878 -0.0010442876 0.00076265162 -0.0004947274 -388.61757 0 192000 -388.61757 -388.61757 -0.00080663772 -0.00077071463 -4.6487599e-05 -0.0016027109 -388.61757 0 192100 -388.61757 -388.61757 -5.1446474e-05 -6.2005903e-05 -0.00022711924 0.00013478572 -388.61757 0 192200 -388.61757 -388.61757 1.4016231e-07 1.1628506e-06 -1.7417525e-06 9.9938887e-07 -388.61757 0 192300 -388.61757 -388.61757 -9.3697938e-09 2.0964924e-08 1.0506625e-08 -5.958093e-08 -388.61757 0 192400 -388.61757 -388.61757 -1.8016491e-08 -4.3042326e-08 -1.4225344e-08 3.218197e-09 -388.61757 0 192439 -388.61757 -388.61757 3.8927091e-09 5.8311223e-09 8.5556837e-09 -2.7086786e-09 -388.61757 0 Loop time of 2.63014 on 1 procs for 1324 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600585818 -388.6175711 -388.6175711 Force two-norm initial, final = 0.93347 1.76064e-11 Force max component initial, final = 0.643864 1.02319e-11 Final line search alpha, max atom move = 1 1.02319e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.095 | 2.095 | 2.095 | 0.0 | 79.66 Neigh | 0.20761 | 0.20761 | 0.20761 | 0.0 | 7.89 Comm | 0.079026 | 0.079026 | 0.079026 | 0.0 | 3.00 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0045686 | 0.0045686 | 0.0045686 | 0.0 | 0.17 Other | | 0.2436 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 250 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192439 -388.63575 -388.63575 -382.23146 -374.2141 -114.67783 -657.80244 -388.63575 0 192500 -388.64803 -388.64803 -173.57442 38.93568 -446.5184 -113.14053 -388.64803 0 192600 -388.64996 -388.64996 5.5615325 3.7681856 -0.67452793 13.59094 -388.64996 0 192700 -388.64999 -388.64999 4.7109136 1.2070666 8.4032631 4.522411 -388.64999 0 192800 -388.64999 -388.64999 -2.1029214 -4.4342795 -2.2736123 0.39912759 -388.64999 0 192900 -388.64999 -388.64999 -0.183729 -0.72459494 0.39076951 -0.21736158 -388.64999 0 193000 -388.64999 -388.64999 -0.084686249 -0.27108805 0.097835113 -0.080805811 -388.64999 0 193100 -388.64999 -388.64999 -0.032900607 -0.059535682 -0.049069454 0.0099033162 -388.64999 0 193200 -388.64999 -388.64999 8.997315e-05 -0.00029917932 0.00022622687 0.0003428719 -388.64999 0 193300 -388.64999 -388.64999 -2.2330454e-05 -0.0002909616 0.00093714129 -0.00071317105 -388.64999 0 193400 -388.64999 -388.64999 -3.9147909e-06 4.7176482e-05 6.0687356e-05 -0.00011960821 -388.64999 0 193500 -388.64999 -388.64999 -5.9520866e-06 8.5613875e-06 -1.7586172e-05 -8.8314751e-06 -388.64999 0 193600 -388.64999 -388.64999 6.8630933e-08 -4.3385747e-09 -5.5077601e-08 2.6530898e-07 -388.64999 0 193700 -388.64999 -388.64999 2.6554304e-09 5.6381983e-09 -1.0151028e-09 3.3431956e-09 -388.64999 0 193724 -388.64999 -388.64999 7.6619058e-09 1.3198455e-08 5.593805e-09 4.1934573e-09 -388.64999 0 Loop time of 3.06824 on 1 procs for 1285 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635754751 -388.64998992 -388.64998992 Force two-norm initial, final = 0.934085 1.93022e-11 Force max component initial, final = 0.786924 1.57669e-11 Final line search alpha, max atom move = 1 1.57669e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4884 | 2.4884 | 2.4884 | 0.0 | 81.10 Neigh | 0.17115 | 0.17115 | 0.17115 | 0.0 | 5.58 Comm | 0.096658 | 0.096658 | 0.096658 | 0.0 | 3.15 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.05 Other | | 0.3101 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 155 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193724 -388.69251 -388.69251 -390.93223 -350.71663 -106.58469 -715.49538 -388.69251 0 193800 -388.70434 -388.70434 -5.2414982 7.7403249 -1.066966 -22.397853 -388.70434 0 193900 -388.70495 -388.70495 -1.2105613 -1.3680192 -0.89949858 -1.364166 -388.70495 0 194000 -388.70496 -388.70496 0.6081487 0.37764252 0.70275664 0.74404694 -388.70496 0 194100 -388.70496 -388.70496 -1.379062 -1.4617111 -1.1265563 -1.5489185 -388.70496 0 194200 -388.70496 -388.70496 0.00029651438 -0.027067774 0.039504414 -0.011547097 -388.70496 0 194300 -388.70496 -388.70496 -0.0064909533 -0.0051875891 -0.025100862 0.010815591 -388.70496 0 194400 -388.70496 -388.70496 0.015526264 0.018992351 0.016288442 0.011297998 -388.70496 0 194500 -388.70496 -388.70496 -0.0038117895 -0.0081169367 -0.01404993 0.010731498 -388.70496 0 194589 -388.70496 -388.70496 -3.7426307e-05 -3.3047912e-05 -7.0845485e-05 -8.3855227e-06 -388.70496 0 Loop time of 1.81086 on 1 procs for 865 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692510299 -388.704962479 -388.704962479 Force two-norm initial, final = 0.985059 1.2741e-07 Force max component initial, final = 0.85476 8.45135e-08 Final line search alpha, max atom move = 1 8.45135e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 80.01 Neigh | 0.081873 | 0.081873 | 0.081873 | 0.0 | 4.52 Comm | 0.068052 | 0.068052 | 0.068052 | 0.0 | 3.76 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.06 Other | | 0.2108 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 79 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 : 194589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194589 -388.7723 -388.7723 -333.52177 -326.79755 -127.6264 -546.14137 -388.7723 0 194600 -388.77859 -388.77859 -539.34055 -508.3778 -859.20739 -250.43646 -388.77859 0 194700 -388.7827 -388.7827 11.505367 36.702076 -16.801541 14.615567 -388.7827 0 194800 -388.78297 -388.78297 5.6271926 7.7656382 3.6501666 5.465773 -388.78297 0 194900 -388.78298 -388.78298 -0.81141465 -0.88783285 -0.64850053 -0.89791057 -388.78298 0 195000 -388.78298 -388.78298 -0.31724293 -0.5675982 -0.22493635 -0.15919423 -388.78298 0 195100 -388.78298 -388.78298 -0.022301022 0.096686681 -0.17433712 0.010747373 -388.78298 0 195200 -388.78298 -388.78298 -0.021581784 0.15786293 -0.22508679 0.0024785096 -388.78298 0 195300 -388.78298 -388.78298 -0.0039914698 0.0071394994 -0.0028323974 -0.016281511 -388.78298 0 195400 -388.78298 -388.78298 0.0032554541 0.0042666214 -0.0026457175 0.0081454585 -388.78298 0 195500 -388.78298 -388.78298 5.5372582e-06 6.3622583e-06 -1.165844e-05 2.1907956e-05 -388.78298 0 195600 -388.78298 -388.78298 3.7267121e-08 -9.3664852e-08 6.7528878e-08 1.3793734e-07 -388.78298 0 195700 -388.78298 -388.78298 7.7374765e-09 3.2873065e-08 1.2613093e-08 -2.2273729e-08 -388.78298 0 195734 -388.78298 -388.78298 -1.4160452e-08 -1.5797093e-08 -1.6972295e-08 -9.711968e-09 -388.78298 0 Loop time of 2.71902 on 1 procs for 1145 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772299149 -388.782979775 -388.782979775 Force two-norm initial, final = 0.807683 3.33017e-11 Force max component initial, final = 0.651668 2.02306e-11 Final line search alpha, max atom move = 1 2.02306e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1189 | 2.1189 | 2.1189 | 0.0 | 77.93 Neigh | 0.19488 | 0.19488 | 0.19488 | 0.0 | 7.17 Comm | 0.080839 | 0.080839 | 0.080839 | 0.0 | 2.97 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.05 Other | | 0.3229 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195734 -388.86874 -388.86874 -334.14136 -255.65096 -191.15202 -555.62109 -388.86874 0 195800 -388.87829 -388.87829 92.894676 135.4217 86.849986 56.412338 -388.87829 0 195900 -388.87888 -388.87888 1.4022132 5.2860895 -4.0350083 2.9555584 -388.87888 0 196000 -388.87889 -388.87889 0.088397776 2.0744862 0.14967088 -1.9589637 -388.87889 0 196100 -388.87889 -388.87889 -0.84190067 -1.1713388 -0.59992956 -0.75443366 -388.87889 0 196200 -388.87889 -388.87889 0.080179088 -0.3017532 0.073785677 0.46850479 -388.87889 0 196300 -388.87889 -388.87889 0.053019123 0.13342273 -0.045663913 0.071298549 -388.87889 0 196400 -388.87889 -388.87889 -0.0027630529 -0.00026909748 0.014136241 -0.022156302 -388.87889 0 196410 -388.87889 -388.87889 0.018116322 0.023608492 0.015306975 0.015433499 -388.87889 0 Loop time of 1.69141 on 1 procs for 676 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.868735707 -388.878893773 -388.878893773 Force two-norm initial, final = 0.806037 4.34233e-05 Force max component initial, final = 0.662294 2.81106e-05 Final line search alpha, max atom move = 1 2.81106e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.324 | 1.324 | 1.324 | 0.0 | 78.28 Neigh | 0.088796 | 0.088796 | 0.088796 | 0.0 | 5.25 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 1.27 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.2562 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196410 -388.98342 -388.98342 -501.30091 -375.2866 -199.23427 -929.38185 -388.98342 0 196500 -388.99899 -388.99899 41.50344 86.522251 -9.0483477 47.036416 -388.99899 0 196600 -388.99972 -388.99972 -0.79766061 -0.2611821 -1.2134079 -0.91839181 -388.99972 0 196700 -388.99972 -388.99972 0.68451049 0.68924551 0.5945008 0.76978517 -388.99972 0 196800 -388.99972 -388.99972 -0.00075793798 0.018465296 -0.03050645 0.00976734 -388.99972 0 196900 -388.99972 -388.99972 0.0081941457 0.00591017 0.014680105 0.0039921624 -388.99972 0 196943 -388.99972 -388.99972 -8.0173283e-05 -9.4775957e-05 -0.00010421041 -4.1533481e-05 -388.99972 0 Loop time of 1.34419 on 1 procs for 533 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98341595 -388.999722451 -388.999722451 Force two-norm initial, final = 1.25707 1.65751e-06 Force max component initial, final = 1.10671 4.95597e-07 Final line search alpha, max atom move = 1 4.95597e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 82.92 Neigh | 0.031803 | 0.031803 | 0.031803 | 0.0 | 2.37 Comm | 0.048621 | 0.048621 | 0.048621 | 0.0 | 3.62 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.1485 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 196943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196943 -389.12263 -389.12263 -351.99931 -157.91397 -92.672421 -805.41156 -389.12263 0 197000 -389.13261 -389.13261 -22.627469 34.212461 -46.420436 -55.674432 -389.13261 0 197100 -389.13283 -389.13283 -2.0026362 -9.0316932 4.8885165 -1.864732 -389.13283 0 197200 -389.13284 -389.13284 0.20949748 -0.34420913 0.092702302 0.87999926 -389.13284 0 197300 -389.13284 -389.13284 -0.05668957 0.070370413 0.63566467 -0.8761038 -389.13284 0 197400 -389.13284 -389.13284 -0.026585209 0.0079943149 -0.023755459 -0.063994482 -389.13284 0 197500 -389.13284 -389.13284 -0.10042624 -0.13706157 -0.10308297 -0.061134181 -389.13284 0 197600 -389.13284 -389.13284 -0.11703811 -0.083873776 -0.17334812 -0.093892431 -389.13284 0 197700 -389.13284 -389.13284 -0.0015839712 -0.0016481793 -0.0025773227 -0.00052641147 -389.13284 0 197773 -389.13284 -389.13284 7.3738192e-06 3.6989622e-06 8.7259832e-05 -6.8837337e-05 -389.13284 0 Loop time of 1.87877 on 1 procs for 830 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122627531 -389.132841165 -389.132841165 Force two-norm initial, final = 1.02965 2.06896e-07 Force max component initial, final = 0.957959 1.03718e-07 Final line search alpha, max atom move = 1 1.03718e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 79.59 Neigh | 0.073057 | 0.073057 | 0.073057 | 0.0 | 3.89 Comm | 0.032226 | 0.032226 | 0.032226 | 0.0 | 1.72 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.2771 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 197773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197773 -389.25521 -389.25521 -289.55032 -109.07481 -71.950976 -687.62516 -389.25521 0 197800 -389.26242 -389.26242 30.724739 36.124642 51.667023 4.3825518 -389.26242 0 197900 -389.26327 -389.26327 2.4335105 13.467202 -2.0806332 -4.0860373 -389.26327 0 198000 -389.26328 -389.26328 -0.21067273 -0.2931634 0.63228934 -0.97114411 -389.26328 0 198100 -389.26328 -389.26328 -0.30431169 -0.60311076 -0.0076867896 -0.30213751 -389.26328 0 198200 -389.26328 -389.26328 0.079193013 0.32340431 -0.00062144746 -0.08520382 -389.26328 0 198300 -389.26328 -389.26328 0.2000978 -0.0060112109 0.22352235 0.38278227 -389.26328 0 198400 -389.26328 -389.26328 0.041432978 0.066868108 0.020316121 0.037114703 -389.26328 0 198500 -389.26328 -389.26328 -0.033117227 -0.03376218 -0.030368936 -0.035220566 -389.26328 0 198600 -389.26328 -389.26328 -0.00050773243 -0.00066706213 -0.00026263081 -0.00059350435 -389.26328 0 198700 -389.26328 -389.26328 -5.0420861e-06 2.1448047e-06 -1.7828107e-06 -1.5488252e-05 -389.26328 0 198800 -389.26328 -389.26328 1.3393197e-08 1.5355334e-08 -1.9188531e-08 4.401279e-08 -389.26328 0 198896 -389.26328 -389.26328 -1.1006485e-09 -1.2253985e-08 -1.3079442e-09 1.0259984e-08 -389.26328 0 Loop time of 2.4347 on 1 procs for 1123 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255214357 -389.263277317 -389.263277317 Force two-norm initial, final = 0.882266 2.02306e-11 Force max component initial, final = 0.817326 1.45549e-11 Final line search alpha, max atom move = 1 1.45549e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0549 | 2.0549 | 2.0549 | 0.0 | 84.40 Neigh | 0.10648 | 0.10648 | 0.10648 | 0.0 | 4.37 Comm | 0.033262 | 0.033262 | 0.033262 | 0.0 | 1.37 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.06 Other | | 0.2385 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 198896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198896 -389.37883 -389.37883 -232.96746 -68.569987 -49.367602 -580.96478 -389.37883 0 198900 -389.38087 -389.38087 -875.01692 -1138.0795 -1166.3952 -320.57604 -389.38087 0 199000 -389.38496 -389.38496 -0.82240884 1.0085191 -5.4451293 1.9693837 -389.38496 0 199100 -389.38498 -389.38498 0.71937387 0.35723337 1.0050467 0.7958416 -389.38498 0 199200 -389.38498 -389.38498 0.68137759 0.45808041 1.1090377 0.47701466 -389.38498 0 199300 -389.38498 -389.38498 0.0094752327 -0.014553391 0.05808693 -0.015107841 -389.38498 0 199400 -389.38498 -389.38498 0.011087522 0.014190324 0.0097840136 0.0092882288 -389.38498 0 199500 -389.38498 -389.38498 -0.00064714376 0.00097717735 -0.0010566327 -0.0018619759 -389.38498 0 199600 -389.38498 -389.38498 9.7628859e-07 -4.7954027e-05 1.1549412e-05 3.9333481e-05 -389.38498 0 199675 -389.38498 -389.38498 1.6358251e-06 1.431163e-06 1.997533e-06 1.4787794e-06 -389.38498 0 Loop time of 1.72987 on 1 procs for 779 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378832483 -389.384983153 -389.384983153 Force two-norm initial, final = 0.745756 3.60159e-09 Force max component initial, final = 0.690187 2.37212e-09 Final line search alpha, max atom move = 1 2.37212e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3921 | 1.3921 | 1.3921 | 0.0 | 80.47 Neigh | 0.077962 | 0.077962 | 0.077962 | 0.0 | 4.51 Comm | 0.090456 | 0.090456 | 0.090456 | 0.0 | 5.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.1683 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199675 -389.48373 -389.48373 -103.36735 66.026611 7.5386251 -383.6673 -389.48373 0 199700 -389.48671 -389.48671 -49.086548 -64.399563 -40.156696 -42.703385 -389.48671 0 199800 -389.48696 -389.48696 11.475939 6.6044359 16.207739 11.615642 -389.48696 0 199900 -389.48697 -389.48697 0.37092067 1.0465013 0.15947857 -0.093217809 -389.48697 0 200000 -389.48697 -389.48697 0.10711975 0.10514352 0.20690414 0.009311597 -389.48697 0 200100 -389.48697 -389.48697 0.0016828266 -0.00080030459 -0.01523649 0.021085274 -389.48697 0 200200 -389.48697 -389.48697 -0.0060596888 -0.0070242443 -0.0051048212 -0.006050001 -389.48697 0 200300 -389.48697 -389.48697 -2.8344414e-05 -8.9748595e-06 -7.0255566e-05 -5.8028159e-06 -389.48697 0 200400 -389.48697 -389.48697 7.5956875e-09 3.7678033e-08 1.9169084e-08 -3.4060055e-08 -389.48697 0 200500 -389.48697 -389.48697 2.2176748e-09 -1.6172979e-09 -2.7183026e-09 1.0988625e-08 -389.48697 0 200533 -389.48697 -389.48697 2.480072e-08 3.3287847e-08 4.1330852e-08 -2.1653917e-10 -389.48697 0 Loop time of 1.80537 on 1 procs for 858 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483725125 -389.486973847 -389.486973847 Force two-norm initial, final = 0.502987 6.4543e-11 Force max component initial, final = 0.455614 4.90711e-11 Final line search alpha, max atom move = 1 4.90711e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 80.20 Neigh | 0.069762 | 0.069762 | 0.069762 | 0.0 | 3.86 Comm | 0.099939 | 0.099939 | 0.099939 | 0.0 | 5.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.1867 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 69 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 : 200533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200533 -389.55869 -389.55869 -56.13046 97.179602 50.497539 -316.06852 -389.55869 0 200600 -389.56024 -389.56024 -24.963866 -13.371281 -6.2812023 -55.239115 -389.56024 0 200700 -389.56025 -389.56025 -0.079849046 -0.20213119 0.036422297 -0.07383825 -389.56025 0 200800 -389.56025 -389.56025 -0.69306175 -0.83880263 -0.44005569 -0.80032693 -389.56025 0 200900 -389.56025 -389.56025 0.055328788 0.043974928 0.012407714 0.10960372 -389.56025 0 201000 -389.56025 -389.56025 1.9514777e-05 -0.001121701 0.010094316 -0.0089140702 -389.56025 0 201100 -389.56025 -389.56025 2.7271659e-06 8.8310044e-06 1.0742093e-06 -1.7237161e-06 -389.56025 0 201200 -389.56025 -389.56025 8.5156462e-08 2.5626708e-06 7.6770349e-07 -3.074905e-06 -389.56025 0 201300 -389.56025 -389.56025 8.0031667e-08 8.3568463e-08 8.5029235e-08 7.1497303e-08 -389.56025 0 201385 -389.56025 -389.56025 -8.4412881e-10 -1.7551136e-09 -8.4965562e-10 7.2382747e-11 -389.56025 0 Loop time of 1.57552 on 1 procs for 852 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558687548 -389.560253101 -389.560253101 Force two-norm initial, final = 0.417745 2.56836e-12 Force max component initial, final = 0.375262 2.08311e-12 Final line search alpha, max atom move = 1 2.08311e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 79.53 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 2.88 Comm | 0.065431 | 0.065431 | 0.065431 | 0.0 | 4.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.2106 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 201385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201385 -389.59962 -389.59962 -37.856262 32.920934 74.26258 -220.7523 -389.59962 0 201400 -389.60002 -389.60002 53.089356 39.912434 120.83616 -1.4805277 -389.60002 0 201500 -389.60013 -389.60013 0.048754962 0.56059044 0.34924692 -0.76357247 -389.60013 0 201600 -389.60013 -389.60013 -0.012869891 -0.050859806 0.10922609 -0.096975954 -389.60013 0 201700 -389.60013 -389.60013 -0.00021760819 0.0016740325 -0.0057156151 0.003388758 -389.60013 0 201800 -389.60013 -389.60013 1.8012272e-07 -1.9811298e-06 1.9355769e-06 5.8592109e-07 -389.60013 0 201900 -389.60013 -389.60013 -1.3747988e-08 -9.8698796e-08 1.6397888e-08 4.1056943e-08 -389.60013 0 201990 -389.60013 -389.60013 -2.068195e-08 -2.6000425e-08 -2.4126995e-08 -1.191843e-08 -389.60013 0 Loop time of 1.10222 on 1 procs for 605 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599618063 -389.600132337 -389.600132337 Force two-norm initial, final = 0.285531 4.4663e-11 Force max component initial, final = 0.262072 3.08618e-11 Final line search alpha, max atom move = 1 3.08618e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94021 | 0.94021 | 0.94021 | 0.0 | 85.30 Neigh | 0.043062 | 0.043062 | 0.043062 | 0.0 | 3.91 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 1.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.06 Other | | 0.1021 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 201990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201990 -389.6112 -389.6112 15.584793 -2.3519696 81.364108 -32.257758 -389.6112 0 202000 -389.61121 -389.61121 4.1779312 4.624974 6.031852 1.8769674 -389.61121 0 202100 -389.61121 -389.61121 0.047661212 0.018119385 0.52160671 -0.39674246 -389.61121 0 202200 -389.61121 -389.61121 -0.010319738 0.02024978 0.04060996 -0.091818953 -389.61121 0 202300 -389.61121 -389.61121 -0.021398591 -0.019605607 -0.020699507 -0.023890658 -389.61121 0 202400 -389.61121 -389.61121 -3.4364807e-06 -0.0001067936 -0.00019607225 0.00029255641 -389.61121 0 202500 -389.61121 -389.61121 2.6054539e-07 2.6495992e-06 -1.595784e-06 -2.7217903e-07 -389.61121 0 202600 -389.61121 -389.61121 1.5637633e-08 -6.3454743e-08 -3.5253644e-08 1.4562129e-07 -389.61121 0 202614 -389.61121 -389.61121 1.6416627e-08 1.7546788e-08 1.5978764e-08 1.5724329e-08 -389.61121 0 Loop time of 1.03846 on 1 procs for 624 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.61119892 -389.611209172 -389.611209172 Force two-norm initial, final = 0.104011 4.04453e-11 Force max component initial, final = 0.096587 2.08305e-11 Final line search alpha, max atom move = 1 2.08305e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86382 | 0.86382 | 0.86382 | 0.0 | 83.18 Neigh | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.12 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.1434 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 202614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202614 -389.59858 -389.59858 58.594818 -28.4078 90.035147 114.15711 -389.59858 0 202700 -389.59876 -389.59876 5.6442671 3.4923658 6.8850847 6.5553507 -389.59876 0 202800 -389.59876 -389.59876 0.020747988 0.030513594 0.012320077 0.019410293 -389.59876 0 202900 -389.59876 -389.59876 0.029095613 0.12213473 -0.032203645 -0.0026442412 -389.59876 0 203000 -389.59876 -389.59876 0.00039528317 -0.0013561342 0.010197807 -0.0076558232 -389.59876 0 203100 -389.59876 -389.59876 3.3305361e-06 0.00019614997 -0.00014278208 -4.3376278e-05 -389.59876 0 203167 -389.59876 -389.59876 -7.029668e-06 -3.3609898e-06 -1.1384588e-05 -6.3434266e-06 -389.59876 0 Loop time of 0.732014 on 1 procs for 553 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598584954 -389.598759916 -389.598759916 Force two-norm initial, final = 0.181065 2.4265e-08 Force max component initial, final = 0.135518 1.35148e-08 Final line search alpha, max atom move = 1 1.35148e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63355 | 0.63355 | 0.63355 | 0.0 | 86.55 Neigh | 0.0063384 | 0.0063384 | 0.0063384 | 0.0 | 0.87 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 1.64 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.07 Other | | 0.07955 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203167 -389.56651 -389.56651 55.561641 12.007059 -52.734927 207.41279 -389.56651 0 203200 -389.56686 -389.56686 7.1490514 -0.65292808 27.967286 -5.8672032 -389.56686 0 203300 -389.5669 -389.5669 -1.6549783 -1.1966432 -1.5162686 -2.2520232 -389.5669 0 203400 -389.5669 -389.5669 -1.333864 -1.9575722 -1.9908291 -0.053190746 -389.5669 0 203500 -389.5669 -389.5669 -0.95199437 -0.68496026 -0.6675852 -1.5034377 -389.5669 0 203600 -389.5669 -389.5669 0.045575925 0.1224522 -0.010564289 0.024839866 -389.5669 0 203700 -389.5669 -389.5669 0.014463772 0.015989789 0.011384341 0.016017186 -389.5669 0 203800 -389.5669 -389.5669 0.00081491506 0.00096798933 -0.00021298952 0.0016897454 -389.5669 0 203900 -389.5669 -389.5669 6.3073372e-06 9.9506333e-05 -0.00011837536 3.7791038e-05 -389.5669 0 204000 -389.5669 -389.5669 1.0992183e-08 -2.356748e-07 2.0456252e-07 6.4088828e-08 -389.5669 0 204081 -389.5669 -389.5669 -2.7271087e-09 -2.7529739e-09 4.4263145e-09 -9.8546668e-09 -389.5669 0 Loop time of 1.26037 on 1 procs for 914 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566505842 -389.566902979 -389.566902979 Force two-norm initial, final = 0.261503 1.56401e-11 Force max component initial, final = 0.24624 1.16977e-11 Final line search alpha, max atom move = 1 1.16977e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 84.26 Neigh | 0.017628 | 0.017628 | 0.017628 | 0.0 | 1.40 Comm | 0.049934 | 0.049934 | 0.049934 | 0.0 | 3.96 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.1298 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204081 -389.52785 -389.52785 60.547521 -72.351693 55.260088 198.73417 -389.52785 0 204100 -389.52844 -389.52844 -9.1490625 -10.984922 -11.54475 -4.9175156 -389.52844 0 204200 -389.52851 -389.52851 1.326235 1.9841715 0.49124387 1.5032895 -389.52851 0 204300 -389.52851 -389.52851 0.38445231 -0.30767479 1.7272988 -0.26626707 -389.52851 0 204400 -389.52851 -389.52851 1.2434623 2.1703364 0.79727637 0.76277417 -389.52851 0 204498 -389.52851 -389.52851 -0.049320543 -0.030224068 -0.049550271 -0.06818729 -389.52851 0 Loop time of 0.519273 on 1 procs for 417 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 = -389.527852966 -389.528510697 -389.528510697 Force two-norm initial, final = 0.273606 0.000150187 Force max component initial, final = 0.235953 8.09468e-05 Final line search alpha, max atom move = 1 8.09468e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42821 | 0.42821 | 0.42821 | 0.0 | 82.46 Neigh | 0.015856 | 0.015856 | 0.015856 | 0.0 | 3.05 Comm | 0.009191 | 0.009191 | 0.009191 | 0.0 | 1.77 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.07 Other | | 0.06561 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204498 -389.48041 -389.48041 24.186666 -120.13455 24.264459 168.43009 -389.48041 0 204500 -389.48046 -389.48046 25.184806 57.411399 27.856846 -9.713827 -389.48046 0 204600 -389.48101 -389.48101 -0.42097123 -0.059923199 -0.10754659 -1.0954439 -389.48101 0 204700 -389.48101 -389.48101 -0.035862322 -0.23183378 -0.015740733 0.13998754 -389.48101 0 204800 -389.48101 -389.48101 0.0026798723 -0.01877851 0.019098149 0.0077199781 -389.48101 0 204900 -389.48101 -389.48101 0.00026716067 0.00038766779 0.00038532369 2.849053e-05 -389.48101 0 205000 -389.48101 -389.48101 -0.00043792071 -0.00080099056 -0.00025667318 -0.00025609839 -389.48101 0 205100 -389.48101 -389.48101 -2.4416923e-07 -2.80168e-07 -2.803236e-06 2.3508963e-06 -389.48101 0 205200 -389.48101 -389.48101 1.2153358e-08 -6.616305e-08 9.6478887e-08 6.1442356e-09 -389.48101 0 205300 -389.48101 -389.48101 -2.5341225e-08 -5.1591697e-08 -4.108428e-08 1.6652303e-08 -389.48101 0 205400 -389.48101 -389.48101 7.5534909e-10 -6.1489542e-09 -2.8740354e-09 1.1289037e-08 -389.48101 0 205462 -389.48101 -389.48101 7.477248e-10 2.4359626e-09 -1.8008797e-09 1.6080915e-09 -389.48101 0 Loop time of 1.49915 on 1 procs for 964 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480411737 -389.481012414 -389.481012414 Force two-norm initial, final = 0.262922 4.3265e-12 Force max component initial, final = 0.199994 2.89305e-12 Final line search alpha, max atom move = 1 2.89305e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 82.34 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 0.83 Comm | 0.082762 | 0.082762 | 0.082762 | 0.0 | 5.52 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.07 Other | | 0.1684 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 205462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205462 -389.43096 -389.43096 4.8578726 -177.80636 17.512799 174.86718 -389.43096 0 205500 -389.43146 -389.43146 -2.7756225 -5.2410708 0.94078053 -4.0265771 -389.43146 0 205600 -389.43149 -389.43149 -0.19052043 0.24478088 -0.80647727 -0.0098648836 -389.43149 0 205700 -389.43149 -389.43149 -1.6761454 -1.972939 -2.0019699 -1.0535275 -389.43149 0 205800 -389.43149 -389.43149 -0.25320684 -0.082000842 -0.53330025 -0.14431943 -389.43149 0 205900 -389.43149 -389.43149 0.059140169 0.059890438 0.077641725 0.039888345 -389.43149 0 206000 -389.43149 -389.43149 -0.0022307695 -0.0013726251 -0.0055521755 0.00023249198 -389.43149 0 206100 -389.43149 -389.43149 -2.2754037e-05 -2.9006606e-05 -2.571315e-05 -1.3542356e-05 -389.43149 0 206200 -389.43149 -389.43149 -8.1280327e-07 -2.9695383e-06 -3.0849562e-06 3.6160847e-06 -389.43149 0 206300 -389.43149 -389.43149 -3.8328627e-08 -4.0041888e-08 -4.1212189e-08 -3.3731804e-08 -389.43149 0 206350 -389.43149 -389.43149 7.9785706e-09 8.029205e-09 6.2736276e-09 9.6328793e-09 -389.43149 0 Loop time of 1.58909 on 1 procs for 888 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430961232 -389.431487601 -389.431487601 Force two-norm initial, final = 0.307652 1.73184e-11 Force max component initial, final = 0.211138 1.14363e-11 Final line search alpha, max atom move = 1 1.14363e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 84.82 Neigh | 0.036735 | 0.036735 | 0.036735 | 0.0 | 2.31 Comm | 0.044113 | 0.044113 | 0.044113 | 0.0 | 2.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1593 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 206350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206350 -389.38454 -389.38454 4.5726757 -161.52463 8.5662022 166.67645 -389.38454 0 206400 -389.38493 -389.38493 -0.77626063 -3.5106737 0.78669118 0.39520061 -389.38493 0 206500 -389.38494 -389.38494 0.043631478 0.85249753 0.27109776 -0.99270086 -389.38494 0 206600 -389.38494 -389.38494 0.0046484873 0.005253508 0.0050679751 0.0036239789 -389.38494 0 206700 -389.38494 -389.38494 0.0063222144 0.0014634974 0.014193346 0.0033098001 -389.38494 0 206800 -389.38494 -389.38494 4.2479309e-05 -0.00015351702 -2.6601298e-05 0.00030755624 -389.38494 0 206892 -389.38494 -389.38494 -2.6733102e-07 -2.9812737e-07 -1.8987121e-07 -3.1399447e-07 -389.38494 0 Loop time of 0.705106 on 1 procs for 542 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 = -389.384535022 -389.384939911 -389.384939911 Force two-norm initial, final = 0.284453 6.17146e-10 Force max component initial, final = 0.197927 3.72794e-10 Final line search alpha, max atom move = 1 3.72794e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61245 | 0.61245 | 0.61245 | 0.0 | 86.86 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 4.30 Comm | 0.01202 | 0.01202 | 0.01202 | 0.0 | 1.70 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.04972 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 206892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206892 -389.34489 -389.34489 66.98276 -24.16542 21.065725 204.04797 -389.34489 0 206900 -389.34522 -389.34522 2.5897258 -6.9871104 -3.4175376 18.173825 -389.34522 0 207000 -389.34536 -389.34536 1.0161267 1.1880734 -0.034324194 1.8946309 -389.34536 0 207100 -389.34536 -389.34536 -0.15237316 -0.16080798 -0.14468969 -0.15162181 -389.34536 0 207200 -389.34536 -389.34536 0.010483439 0.0013812651 0.014749649 0.015319403 -389.34536 0 207300 -389.34536 -389.34536 0.0032125195 0.0030303343 0.01340571 -0.0067984854 -389.34536 0 207400 -389.34536 -389.34536 0.00041434998 -1.357978e-06 0.00082412416 0.00042028376 -389.34536 0 207440 -389.34536 -389.34536 0.00013488607 0.00014111301 0.00013287329 0.0001306719 -389.34536 0 Loop time of 0.798036 on 1 procs for 548 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344889272 -389.34536265 -389.34536265 Force two-norm initial, final = 0.256006 3.32853e-07 Force max component initial, final = 0.242311 1.67596e-07 Final line search alpha, max atom move = 1 1.67596e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62328 | 0.62328 | 0.62328 | 0.0 | 78.10 Neigh | 0.045901 | 0.045901 | 0.045901 | 0.0 | 5.75 Comm | 0.049119 | 0.049119 | 0.049119 | 0.0 | 6.15 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.07906 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 52 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 : 207440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207440 -389.31618 -389.31618 111.89104 94.450704 26.615083 214.60733 -389.31618 0 207500 -389.31661 -389.31661 -0.32004011 -2.8812901 2.795673 -0.87450323 -389.31661 0 207600 -389.31662 -389.31662 -2.703509 -5.2098482 -2.9786026 0.07792379 -389.31662 0 207700 -389.31662 -389.31662 -0.03010647 -0.086562238 0.21045438 -0.21421156 -389.31662 0 207800 -389.31662 -389.31662 -0.028436305 0.074907992 -0.048081226 -0.11213568 -389.31662 0 207802 -389.31662 -389.31662 -0.015519674 -0.040295853 -0.01081364 0.0045504707 -389.31662 0 Loop time of 0.533308 on 1 procs for 362 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316181922 -389.316624255 -389.316624255 Force two-norm initial, final = 0.288257 8.27647e-05 Force max component initial, final = 0.254877 4.78598e-05 Final line search alpha, max atom move = 1 4.78598e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42425 | 0.42425 | 0.42425 | 0.0 | 79.55 Neigh | 0.029679 | 0.029679 | 0.029679 | 0.0 | 5.57 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 4.50 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.06 Other | | 0.05501 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 207802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207802 -389.29703 -389.29703 86.893733 94.821412 5.5691521 160.29063 -389.29703 0 207900 -389.29724 -389.29724 0.13887738 0.010640572 0.19811422 0.20787735 -389.29724 0 208000 -389.29724 -389.29724 -0.0032038729 -0.012901124 -0.0025097478 0.0057992533 -389.29724 0 208100 -389.29724 -389.29724 -0.00019630273 -0.00041864088 -0.00053727599 0.00036700868 -389.29724 0 208200 -389.29724 -389.29724 1.1666546e-05 6.9332977e-06 1.7706429e-05 1.0359912e-05 -389.29724 0 208300 -389.29724 -389.29724 -1.4963081e-07 -2.9645338e-07 -5.1943426e-08 -1.0049562e-07 -389.29724 0 208338 -389.29724 -389.29724 4.9659391e-09 -5.6112113e-09 -6.3699983e-09 2.6879027e-08 -389.29724 0 Loop time of 0.679365 on 1 procs for 536 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 = -389.29703386 -389.297241685 -389.297241685 Force two-norm initial, final = 0.225261 3.58967e-11 Force max component initial, final = 0.190397 3.19273e-11 Final line search alpha, max atom move = 1 3.19273e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55857 | 0.55857 | 0.55857 | 0.0 | 82.22 Neigh | 0.04552 | 0.04552 | 0.04552 | 0.0 | 6.70 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 3.38 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.07 Other | | 0.05169 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 208338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208338 -389.28548 -389.28548 48.047477 37.598793 -6.1096335 112.65327 -389.28548 0 208400 -389.28555 -389.28555 0.13666765 2.1754053 -0.72138532 -1.044017 -389.28555 0 208500 -389.28555 -389.28555 0.0155095 0.0031092028 0.025022178 0.018397119 -389.28555 0 208600 -389.28555 -389.28555 0.031121965 0.027743632 0.037843018 0.027779246 -389.28555 0 208693 -389.28555 -389.28555 0.0020618009 0.0021249806 0.0021648589 0.0018955631 -389.28555 0 Loop time of 0.507621 on 1 procs for 355 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285478346 -389.285550229 -389.285550229 Force two-norm initial, final = 0.142539 4.62887e-06 Force max component initial, final = 0.133828 2.57211e-06 Final line search alpha, max atom move = 1 2.57211e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3775 | 0.3775 | 0.3775 | 0.0 | 74.37 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 4.11 Comm | 0.045243 | 0.045243 | 0.045243 | 0.0 | 8.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.06 Other | | 0.06364 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 208693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208693 -389.27754 -389.27754 -13.080824 -94.529496 -19.71938 75.006405 -389.27754 0 208700 -389.27757 -389.27757 1.4326362 1.2982074 4.0452121 -1.0455108 -389.27757 0 208800 -389.27758 -389.27758 -1.9613058 -2.264566 -1.4945905 -2.1247609 -389.27758 0 208900 -389.27758 -389.27758 0.3220043 0.30583443 0.4109756 0.24920287 -389.27758 0 208973 -389.27758 -389.27758 -0.0061009015 -0.0054834677 -0.005729907 -0.0070893299 -389.27758 0 Loop time of 0.344856 on 1 procs for 280 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277543 -389.277583278 -389.277583278 Force two-norm initial, final = 0.145888 1.7473e-05 Force max component initial, final = 0.112304 8.42127e-06 Final line search alpha, max atom move = 1 8.42127e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2628 | 0.2628 | 0.2628 | 0.0 | 76.21 Neigh | 0.021939 | 0.021939 | 0.021939 | 0.0 | 6.36 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 6.57 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.07 Other | | 0.03714 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 208973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208973 -389.27853 -389.27853 0.55576602 -49.117109 -18.409215 69.193621 -389.27853 0 209000 -389.27858 -389.27858 6.1961299 2.1511847 17.751916 -1.3147106 -389.27858 0 209100 -389.27859 -389.27859 -0.16409775 -0.43714677 0.38354745 -0.43869393 -389.27859 0 209200 -389.27859 -389.27859 -0.13540418 -0.079247452 -0.14197974 -0.18498535 -389.27859 0 209300 -389.27859 -389.27859 -0.0118173 0.059172754 -0.010558751 -0.084065904 -389.27859 0 209400 -389.27859 -389.27859 0.002831796 0.005372046 0.0020315142 0.001091828 -389.27859 0 209500 -389.27859 -389.27859 0.00087613792 0.00095881702 0.00097365847 0.00069593826 -389.27859 0 209600 -389.27859 -389.27859 3.4857633e-07 1.5292002e-06 8.4877254e-07 -1.3322437e-06 -389.27859 0 209700 -389.27859 -389.27859 1.1903155e-06 1.674323e-06 1.3536048e-06 5.4301865e-07 -389.27859 0 209800 -389.27859 -389.27859 -1.6867038e-08 -2.7692279e-08 -6.8921135e-09 -1.601672e-08 -389.27859 0 209839 -389.27859 -389.27859 2.2711194e-09 2.4494966e-09 3.6245294e-09 7.3933227e-10 -389.27859 0 Loop time of 1.19966 on 1 procs for 866 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278527603 -389.278587802 -389.278587802 Force two-norm initial, final = 0.106666 7.24886e-12 Force max component initial, final = 0.0822038 4.30616e-12 Final line search alpha, max atom move = 1 4.30616e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9591 | 0.9591 | 0.9591 | 0.0 | 79.95 Neigh | 0.018802 | 0.018802 | 0.018802 | 0.0 | 1.57 Comm | 0.074296 | 0.074296 | 0.074296 | 0.0 | 6.19 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.1465 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 209839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209839 -389.2896 -389.2896 -37.960227 -109.71226 -37.278431 33.11001 -389.2896 0 209900 -389.28975 -389.28975 -1.2082298 0.93303622 -3.7659494 -0.79177622 -389.28975 0 210000 -389.28975 -389.28975 0.0049047403 0.0067975603 0.0074479064 0.00046875417 -389.28975 0 210072 -389.28975 -389.28975 6.4860602e-05 6.2444301e-05 4.4229508e-05 8.7907997e-05 -389.28975 0 Loop time of 0.280638 on 1 procs for 233 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 = -389.289599447 -389.289747505 -389.289747505 Force two-norm initial, final = 0.151476 1.47096e-06 Force max component initial, final = 0.130342 3.44788e-07 Final line search alpha, max atom move = 1 3.44788e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24048 | 0.24048 | 0.24048 | 0.0 | 85.69 Neigh | 0.0030298 | 0.0030298 | 0.0030298 | 0.0 | 1.08 Comm | 0.0049291 | 0.0049291 | 0.0049291 | 0.0 | 1.76 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.08 Other | | 0.03193 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 210072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210072 -389.31129 -389.31129 42.661773 65.299265 -17.49344 80.179493 -389.31129 0 210100 -389.31141 -389.31141 -0.23457414 -0.050013944 1.2314596 -1.8851681 -389.31141 0 210200 -389.31141 -389.31141 -0.081635413 -0.46691521 0.047779879 0.17422909 -389.31141 0 210300 -389.31141 -389.31141 -0.35596218 -0.20609737 -0.49383595 -0.3679532 -389.31141 0 210400 -389.31141 -389.31141 -0.045714473 -0.016859706 -0.085503637 -0.034780076 -389.31141 0 210500 -389.31141 -389.31141 0.0010698226 0.013444158 -0.0012188537 -0.0090158362 -389.31141 0 210600 -389.31141 -389.31141 -0.00014104548 -0.00016286862 -0.00032813118 6.7863349e-05 -389.31141 0 210700 -389.31141 -389.31141 2.237762e-05 -1.6234431e-05 3.7313245e-05 4.6054044e-05 -389.31141 0 210732 -389.31141 -389.31141 1.7995097e-08 1.1239389e-07 4.2537039e-08 -1.0094563e-07 -389.31141 0 Loop time of 0.89667 on 1 procs for 660 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31128575 -389.311414816 -389.311414816 Force two-norm initial, final = 0.132179 1.12266e-09 Force max component initial, final = 0.095252 2.57514e-10 Final line search alpha, max atom move = 1 2.57514e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77655 | 0.77655 | 0.77655 | 0.0 | 86.60 Neigh | 0.016064 | 0.016064 | 0.016064 | 0.0 | 1.79 Comm | 0.014116 | 0.014116 | 0.014116 | 0.0 | 1.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.08922 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210732 -389.34014 -389.34014 96.631562 162.76965 -4.539943 131.66498 -389.34014 0 210800 -389.34031 -389.34031 0.93251528 0.98193544 0.85526442 0.96034597 -389.34031 0 210900 -389.34031 -389.34031 -0.18229607 0.55867145 -0.72233281 -0.38322685 -389.34031 0 211000 -389.34031 -389.34031 0.12438165 0.078615737 0.14296897 0.15156023 -389.34031 0 211100 -389.34031 -389.34031 0.014433556 0.010027832 0.011152931 0.022119904 -389.34031 0 211200 -389.34031 -389.34031 -0.018283714 -0.020003803 -0.016517038 -0.018330302 -389.34031 0 211300 -389.34031 -389.34031 1.2060549e-05 2.5209564e-05 5.1746022e-06 5.7974797e-06 -389.34031 0 211342 -389.34031 -389.34031 1.7118329e-05 1.5680224e-05 2.2901459e-05 1.2773304e-05 -389.34031 0 Loop time of 0.991822 on 1 procs for 610 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340140405 -389.34031126 -389.34031126 Force two-norm initial, final = 0.252236 3.72822e-08 Force max component initial, final = 0.193379 2.72148e-08 Final line search alpha, max atom move = 1 2.72148e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88662 | 0.88662 | 0.88662 | 0.0 | 89.39 Neigh | 0.0097237 | 0.0097237 | 0.0097237 | 0.0 | 0.98 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 2.53 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.06968 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211342 -389.37213 -389.37213 113.07175 151.23671 4.8514652 183.12707 -389.37213 0 211400 -389.37239 -389.37239 -2.1576982 3.1166517 -4.5000744 -5.0896719 -389.37239 0 211500 -389.37241 -389.37241 -0.25601524 -0.4113689 -0.0018429201 -0.35483392 -389.37241 0 211600 -389.37241 -389.37241 -0.40893897 -0.19583124 -0.50610801 -0.52487766 -389.37241 0 211700 -389.37241 -389.37241 -0.025426703 -0.036305429 -0.013322459 -0.026652222 -389.37241 0 211751 -389.37241 -389.37241 -0.042278909 -0.037303852 -0.051275333 -0.038257542 -389.37241 0 Loop time of 0.57734 on 1 procs for 409 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 = -389.372133466 -389.372405598 -389.372405598 Force two-norm initial, final = 0.286225 0.000101841 Force max component initial, final = 0.217594 6.09436e-05 Final line search alpha, max atom move = 1 6.09436e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48758 | 0.48758 | 0.48758 | 0.0 | 84.45 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 7.01 Comm | 0.0098786 | 0.0098786 | 0.0098786 | 0.0 | 1.71 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.07 Other | | 0.03888 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 211751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211751 -389.40319 -389.40319 -48.591563 8.3561932 -15.908824 -138.22206 -389.40319 0 211800 -389.40358 -389.40358 3.8953537 3.9728084 4.0087406 3.7045122 -389.40358 0 211900 -389.40362 -389.40362 8.6414451 8.7245806 10.625499 6.5742553 -389.40362 0 212000 -389.40362 -389.40362 -0.48647159 -1.2281401 0.19360324 -0.42487786 -389.40362 0 212100 -389.40362 -389.40362 -0.076116498 -0.0061732814 -0.14201514 -0.080161075 -389.40362 0 212166 -389.40362 -389.40362 -0.017564681 -0.039766449 -0.011626921 -0.001300674 -389.40362 0 Loop time of 0.743997 on 1 procs for 415 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403191066 -389.403620313 -389.403620313 Force two-norm initial, final = 0.176207 5.98205e-05 Force max component initial, final = 0.164265 4.72512e-05 Final line search alpha, max atom move = 1 4.72512e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52921 | 0.52921 | 0.52921 | 0.0 | 71.13 Neigh | 0.048151 | 0.048151 | 0.048151 | 0.0 | 6.47 Comm | 0.060475 | 0.060475 | 0.060475 | 0.0 | 8.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.05 Other | | 0.1057 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 212166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212166 -389.42951 -389.42951 -75.999597 -34.472943 -14.316292 -179.20956 -389.42951 0 212200 -389.42992 -389.42992 -8.052776 -21.359189 -21.940376 19.141237 -389.42992 0 212300 -389.42996 -389.42996 -2.2102135 -3.6958666 -0.56583359 -2.3689404 -389.42996 0 212400 -389.42997 -389.42997 0.0053668363 0.080424209 -0.01070959 -0.05361411 -389.42997 0 212500 -389.42997 -389.42997 0.19995116 0.31891219 0.038468791 0.2424725 -389.42997 0 212600 -389.42997 -389.42997 -0.0011070088 -0.0061443574 0.0013796447 0.0014436864 -389.42997 0 212700 -389.42997 -389.42997 0.00039836506 0.0003795306 0.00049750669 0.00031805789 -389.42997 0 212800 -389.42997 -389.42997 -8.2218376e-06 -5.1834846e-06 -9.5193024e-06 -9.9627258e-06 -389.42997 0 212896 -389.42997 -389.42997 2.4095053e-08 -1.3744421e-06 9.8546555e-07 4.6126172e-07 -389.42997 0 Loop time of 1.1353 on 1 procs for 730 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429511953 -389.42997435 -389.42997435 Force two-norm initial, final = 0.223654 2.1736e-09 Force max component initial, final = 0.21295 1.63291e-09 Final line search alpha, max atom move = 1 1.63291e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94092 | 0.94092 | 0.94092 | 0.0 | 82.88 Neigh | 0.077165 | 0.077165 | 0.077165 | 0.0 | 6.80 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 1.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.06 Other | | 0.09866 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 212896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212896 -389.44464 -389.44464 -18.923405 -12.740944 -18.640896 -25.388374 -389.44464 0 212900 -389.44468 -389.44468 -44.206369 -69.954229 -46.317813 -16.347067 -389.44468 0 213000 -389.44469 -389.44469 0.12698987 0.41769667 -0.39350895 0.35678189 -389.44469 0 213100 -389.44469 -389.44469 -0.0014063807 -0.0020292828 -0.0031890477 0.00099918838 -389.44469 0 213200 -389.44469 -389.44469 -0.00031298757 -0.00032037116 -0.00035344417 -0.0002651474 -389.44469 0 213300 -389.44469 -389.44469 -1.9778569e-08 2.1934404e-08 2.5138619e-08 -1.0640873e-07 -389.44469 0 213400 -389.44469 -389.44469 -1.4230099e-08 -4.0672409e-08 2.6807682e-08 -2.882557e-08 -389.44469 0 213500 -389.44469 -389.44469 -6.6456538e-12 3.5436598e-09 3.8085525e-10 -3.944452e-09 -389.44469 0 213600 -389.44469 -389.44469 5.0749963e-09 5.2495229e-09 6.1362387e-09 3.8392274e-09 -389.44469 0 213611 -389.44469 -389.44469 -2.1535588e-10 1.1300288e-10 -1.2924127e-10 -6.2982926e-10 -389.44469 0 Loop time of 0.584239 on 1 procs for 715 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 = -389.444639891 -389.444689208 -389.444689208 Force two-norm initial, final = 0.0468202 1.69672e-12 Force max component initial, final = 0.0301636 7.4829e-13 Final line search alpha, max atom move = 1 7.4829e-13 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 82.81 Neigh | 0.004734 | 0.004734 | 0.004734 | 0.0 | 0.81 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 2.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.07951 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 213611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213611 -389.44288 -389.44288 -59.616882 -50.741353 -44.461147 -83.648147 -389.44288 0 213700 -389.44296 -389.44296 2.9398774 2.3681684 4.1318946 2.3195693 -389.44296 0 213800 -389.44296 -389.44296 0.83242464 1.1099127 1.3139397 0.073421495 -389.44296 0 213900 -389.44296 -389.44296 0.85778259 0.44840013 1.7766811 0.34826652 -389.44296 0 214000 -389.44297 -389.44297 0.45314427 1.2114952 0.75856149 -0.61062394 -389.44297 0 214100 -389.44297 -389.44297 0.30992006 0.22664525 0.20384565 0.49926927 -389.44297 0 214200 -389.44297 -389.44297 0.13739804 0.070560026 0.27917872 0.062455382 -389.44297 0 214300 -389.44297 -389.44297 0.19942775 0.18330179 -0.023479452 0.43846092 -389.44297 0 214400 -389.44297 -389.44297 0.00060434102 0.00092827138 0.0015254862 -0.00064073449 -389.44297 0 214500 -389.44297 -389.44297 -1.0592607e-06 -8.3987146e-07 -1.7265039e-06 -6.114068e-07 -389.44297 0 214600 -389.44297 -389.44297 3.6021335e-10 -1.2994577e-08 1.3601054e-08 4.7416276e-10 -389.44297 0 214683 -389.44297 -389.44297 -5.1305715e-11 6.5400074e-10 3.6512881e-10 -1.1730467e-09 -389.44297 0 Loop time of 1.411 on 1 procs for 1072 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442877415 -389.442967107 -389.442967107 Force two-norm initial, final = 0.128655 6.05437e-12 Force max component initial, final = 0.0993774 1.39363e-12 Final line search alpha, max atom move = 1 1.39363e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 84.59 Neigh | 0.0086415 | 0.0086415 | 0.0086415 | 0.0 | 0.61 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 1.64 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.07 Other | | 0.1844 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 214683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214683 -389.41976 -389.41976 -147.01442 -152.62559 -54.683928 -233.73373 -389.41976 0 214700 -389.41994 -389.41994 17.18401 11.960125 9.6173999 29.974505 -389.41994 0 214800 -389.42004 -389.42004 -19.262124 -28.818248 -12.944028 -16.024095 -389.42004 0 214900 -389.42004 -389.42004 0.2499856 0.28944126 0.16276289 0.29775266 -389.42004 0 215000 -389.42004 -389.42004 0.10131889 0.17811232 -0.085514922 0.21135927 -389.42004 0 215100 -389.42004 -389.42004 0.0036167142 0.0041652709 0.0049936731 0.0016911985 -389.42004 0 215200 -389.42004 -389.42004 -1.1348133e-05 -3.5031358e-05 -1.6609642e-05 1.75966e-05 -389.42004 0 215300 -389.42004 -389.42004 3.0051608e-07 1.6157683e-06 1.9346459e-06 -2.6488659e-06 -389.42004 0 215400 -389.42004 -389.42004 -9.9355913e-09 -2.1648502e-08 -3.9808941e-08 3.1650668e-08 -389.42004 0 215408 -389.42004 -389.42004 -1.0301014e-09 -3.8306186e-10 5.2018404e-09 -7.9090827e-09 -389.42004 0 Loop time of 1.02399 on 1 procs for 725 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419756104 -389.420044626 -389.420044626 Force two-norm initial, final = 0.33913 1.22504e-11 Force max component initial, final = 0.277652 9.39523e-12 Final line search alpha, max atom move = 1 9.39523e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81095 | 0.81095 | 0.81095 | 0.0 | 79.19 Neigh | 0.033502 | 0.033502 | 0.033502 | 0.0 | 3.27 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 4.20 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.1358 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 215408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215408 -389.36653 -389.36653 23.204641 -40.25677 -20.435605 130.3063 -389.36653 0 215500 -389.36747 -389.36747 0.44319751 0.49215668 0.39323957 0.44419629 -389.36747 0 215600 -389.36747 -389.36747 -0.076344207 -0.042528913 -0.08935217 -0.097151538 -389.36747 0 215700 -389.36747 -389.36747 -0.042815831 -0.081080266 -0.0048028138 -0.042564413 -389.36747 0 215800 -389.36747 -389.36747 -0.0010577759 -0.010282788 0.001387131 0.0057223297 -389.36747 0 215900 -389.36747 -389.36747 0.0019645722 0.0038011875 0.0016729833 0.00041954572 -389.36747 0 215972 -389.36747 -389.36747 0.00013968928 0.00016683791 9.9051464e-05 0.00015317846 -389.36747 0 Loop time of 0.73987 on 1 procs for 564 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366531459 -389.367468558 -389.367468558 Force two-norm initial, final = 0.204533 3.05831e-07 Force max component initial, final = 0.154759 1.98177e-07 Final line search alpha, max atom move = 1 1.98177e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64283 | 0.64283 | 0.64283 | 0.0 | 86.88 Neigh | 0.006139 | 0.006139 | 0.006139 | 0.0 | 0.83 Comm | 0.033896 | 0.033896 | 0.033896 | 0.0 | 4.58 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.07 Other | | 0.05641 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 215972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215972 -389.28427 -389.28427 180.82879 80.494901 24.716849 437.27463 -389.28427 0 216000 -389.28752 -389.28752 -6.2310619 -9.3382462 -4.1640945 -5.1908451 -389.28752 0 216100 -389.28771 -389.28771 -4.1800606 -5.0745786 -4.5677193 -2.8978839 -389.28771 0 216200 -389.28771 -389.28771 -0.042338559 0.072846603 -0.21014215 0.010279873 -389.28771 0 216300 -389.28771 -389.28771 -0.0050049772 0.12429816 -0.10218538 -0.037127712 -389.28771 0 216400 -389.28771 -389.28771 -0.12303343 -0.13159849 -0.11598668 -0.12151511 -389.28771 0 216500 -389.28771 -389.28771 5.7249362e-05 -0.0012894119 0.00044242717 0.0010187328 -389.28771 0 216600 -389.28771 -389.28771 -0.0001513166 -0.00020561118 -0.00016962611 -7.8712522e-05 -389.28771 0 216608 -389.28771 -389.28771 0.00049678825 0.00059496405 0.00022168306 0.00067371764 -389.28771 0 Loop time of 0.88016 on 1 procs for 636 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284271832 -389.287714542 -389.287714542 Force two-norm initial, final = 0.573644 1.10156e-06 Force max component initial, final = 0.519351 8.001e-07 Final line search alpha, max atom move = 1 8.001e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68796 | 0.68796 | 0.68796 | 0.0 | 78.16 Neigh | 0.034042 | 0.034042 | 0.034042 | 0.0 | 3.87 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 3.24 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.1289 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 44 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 : 216608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216608 -389.18316 -389.18316 330.57484 210.57612 92.343892 688.80452 -389.18316 0 216700 -389.18983 -389.18983 8.7703521 1.0307057 17.00243 8.2779208 -389.18983 0 216800 -389.18986 -389.18986 0.7484649 0.61600906 1.1785359 0.45084971 -389.18986 0 216900 -389.18986 -389.18986 -0.24580039 0.031470129 -0.45096319 -0.31790811 -389.18986 0 217000 -389.18986 -389.18986 0.05143824 0.032645429 0.062863771 0.058805519 -389.18986 0 217100 -389.18986 -389.18986 0.0015695035 0.0015561907 -0.021149769 0.024302089 -389.18986 0 217154 -389.18986 -389.18986 -4.8980934e-05 0.0033392722 -0.0078087181 0.0043225031 -389.18986 0 Loop time of 0.775397 on 1 procs for 546 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183155892 -389.189861707 -389.189861707 Force two-norm initial, final = 0.91351 1.1392e-05 Force max component initial, final = 0.818297 9.28028e-06 Final line search alpha, max atom move = 1 9.28028e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59619 | 0.59619 | 0.59619 | 0.0 | 76.89 Neigh | 0.090646 | 0.090646 | 0.090646 | 0.0 | 11.69 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 1.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.07 Other | | 0.07425 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 82 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 : 217154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217154 -389.07246 -389.07246 318.35212 119.4486 53.746964 781.86081 -389.07246 0 217200 -389.08015 -389.08015 12.229287 6.986232 34.449802 -4.7481721 -389.08015 0 217300 -389.08055 -389.08055 10.883236 13.791958 10.637837 8.2199138 -389.08055 0 217400 -389.08057 -389.08057 -0.16480998 -0.24518797 -0.5841207 0.33487872 -389.08057 0 217500 -389.08057 -389.08057 -0.057012918 -0.022311199 -0.055900467 -0.092827087 -389.08057 0 217600 -389.08057 -389.08057 -0.02212591 -0.020365179 -0.033664175 -0.012348377 -389.08057 0 217629 -389.08057 -389.08057 -0.0043579264 -0.013078731 0.014491545 -0.014486593 -389.08057 0 Loop time of 0.729747 on 1 procs for 475 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072463037 -389.080569956 -389.080569956 Force two-norm initial, final = 0.995047 2.89671e-05 Force max component initial, final = 0.929277 1.72313e-05 Final line search alpha, max atom move = 1 1.72313e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51263 | 0.51263 | 0.51263 | 0.0 | 70.25 Neigh | 0.092075 | 0.092075 | 0.092075 | 0.0 | 12.62 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 3.07 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.016015 | 0.016015 | 0.016015 | 0.0 | 2.19 Other | | 0.08656 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14329 ave 14329 max 14329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14329 Ave neighs/atom = 123.526 Neighbor list builds = 129 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217629 -388.95715 -388.95715 424.23217 228.86279 134.74127 909.09245 -388.95715 0 217700 -388.96787 -388.96787 2.3578363 8.7442334 22.693164 -24.363889 -388.96787 0 217800 -388.96804 -388.96804 -37.479806 -45.737817 -29.859332 -36.842269 -388.96804 0 217900 -388.96805 -388.96805 -0.082760703 1.0169121 -1.1155411 -0.14965306 -388.96805 0 218000 -388.96806 -388.96806 -0.084241939 -0.37780452 0.78947508 -0.66439637 -388.96806 0 218100 -388.96806 -388.96806 -0.10492828 -0.23299497 0.014106706 -0.095896575 -388.96806 0 218129 -388.96806 -388.96806 0.019176002 -0.020319621 0.067462631 0.010384996 -388.96806 0 Loop time of 0.73027 on 1 procs for 500 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957153334 -388.968055537 -388.968055537 Force two-norm initial, final = 1.17852 0.000115635 Force max component initial, final = 1.08105 8.02715e-05 Final line search alpha, max atom move = 1 8.02715e-05 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53319 | 0.53319 | 0.53319 | 0.0 | 73.01 Neigh | 0.094841 | 0.094841 | 0.094841 | 0.0 | 12.99 Comm | 0.031107 | 0.031107 | 0.031107 | 0.0 | 4.26 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.07 Other | | 0.07057 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218129 -388.85136 -388.85136 492.82398 375.28209 205.37057 897.81927 -388.85136 0 218200 -388.86241 -388.86241 -56.395539 -92.573332 -51.048626 -25.564657 -388.86241 0 218300 -388.86264 -388.86264 2.5265584 5.0714532 1.2662794 1.2419426 -388.86264 0 218400 -388.86266 -388.86266 -2.569707 -2.9222889 -3.0553034 -1.7315285 -388.86266 0 218500 -388.86266 -388.86266 -0.0028902782 0.015880016 -0.017284624 -0.0072662259 -388.86266 0 218600 -388.86266 -388.86266 -0.00021488982 -0.0070385586 -0.0025132952 0.0089071844 -388.86266 0 218700 -388.86266 -388.86266 0.00038427784 0.00056713817 0.00029560851 0.00029008684 -388.86266 0 218790 -388.86266 -388.86266 -5.6551595e-05 -8.3728077e-05 -9.0393321e-05 4.4666147e-06 -388.86266 0 Loop time of 1.05158 on 1 procs for 661 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 = -388.85135522 -388.862662713 -388.862662713 Force two-norm initial, final = 1.23439 1.47757e-07 Force max component initial, final = 1.06842 1.07647e-07 Final line search alpha, max atom move = 1 1.07647e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80695 | 0.80695 | 0.80695 | 0.0 | 76.74 Neigh | 0.13254 | 0.13254 | 0.13254 | 0.0 | 12.60 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 2.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.08499 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218790 -388.76188 -388.76188 446.82209 303.22851 199.69229 837.54547 -388.76188 0 218800 -388.77015 -388.77015 261.15164 269.37379 355.5833 158.49784 -388.77015 0 218900 -388.77264 -388.77264 -8.3624586 -35.95856 11.335788 -0.46460404 -388.77264 0 219000 -388.77276 -388.77276 -1.3604772 -5.0861498 -1.5496915 2.5544097 -388.77276 0 219100 -388.77276 -388.77276 -0.74239335 -1.2411574 -0.48553057 -0.50049211 -388.77276 0 219200 -388.77276 -388.77276 0.81760154 0.53716234 1.0727914 0.84285084 -388.77276 0 219300 -388.77276 -388.77276 0.41436053 0.62081062 -0.0030023136 0.62527328 -388.77276 0 219400 -388.77276 -388.77276 0.25059764 0.26522786 0.45182427 0.034740772 -388.77276 0 219500 -388.77276 -388.77276 0.38551282 -0.12236282 1.0500263 0.22887493 -388.77276 0 219600 -388.77276 -388.77276 0.032816118 -0.089939306 0.15690656 0.0314811 -388.77276 0 219700 -388.77276 -388.77276 -0.0038975522 0.0083835289 0.028143263 -0.048219449 -388.77276 0 219800 -388.77276 -388.77276 0.0091529709 0.0056590407 0.019593629 0.0022062425 -388.77276 0 219900 -388.77276 -388.77276 -0.00078548392 -0.00013178736 0.00053466928 -0.0027593337 -388.77276 0 220000 -388.77276 -388.77276 4.838408e-08 2.7854931e-07 3.5366039e-07 -4.8705746e-07 -388.77276 0 220100 -388.77276 -388.77276 1.2560026e-07 1.5308159e-07 8.4229263e-08 1.3948994e-07 -388.77276 0 220170 -388.77276 -388.77276 1.8301526e-08 2.0073974e-08 1.8736995e-08 1.609361e-08 -388.77276 0 Loop time of 1.85413 on 1 procs for 1380 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 = -388.761883314 -388.772761723 -388.772761723 Force two-norm initial, final = 1.13182 3.79907e-11 Force max component initial, final = 0.997552 2.39301e-11 Final line search alpha, max atom move = 1 2.39301e-11 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 79.90 Neigh | 0.1168 | 0.1168 | 0.1168 | 0.0 | 6.30 Comm | 0.04736 | 0.04736 | 0.04736 | 0.0 | 2.55 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.011913 | 0.011913 | 0.011913 | 0.0 | 0.64 Other | | 0.1964 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220170 -388.68931 -388.68931 379.25121 319.6605 109.88126 708.21187 -388.68931 0 220200 -388.69833 -388.69833 -217.24781 34.723366 -478.76568 -207.70111 -388.69833 0 220300 -388.69947 -388.69947 -7.4117297 -7.3444172 -13.369848 -1.5209237 -388.69947 0 220400 -388.69956 -388.69956 -1.0805319 -1.5025307 -1.1717801 -0.56728496 -388.69956 0 220500 -388.69956 -388.69956 -1.2556951 -1.4684696 -1.4398734 -0.85874224 -388.69956 0 220600 -388.69956 -388.69956 -0.013672164 0.03457176 -0.062467593 -0.013120658 -388.69956 0 220700 -388.69956 -388.69956 -0.082165641 -0.065764651 -0.11864744 -0.062084834 -388.69956 0 220800 -388.69956 -388.69956 -0.0026999072 -0.0051346423 -0.0058129398 0.0028478604 -388.69956 0 220900 -388.69956 -388.69956 -0.0002456727 -0.0014547635 -0.00099264719 0.0017103926 -388.69956 0 220991 -388.69956 -388.69956 -3.7553119e-05 0.00021605025 -2.4010097e-05 -0.00030469951 -388.69956 0 Loop time of 1.2246 on 1 procs for 821 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689310614 -388.699563982 -388.699563982 Force two-norm initial, final = 0.972632 7.29385e-07 Force max component initial, final = 0.844239 3.63179e-07 Final line search alpha, max atom move = 1 3.63179e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.964 | 0.964 | 0.964 | 0.0 | 78.72 Neigh | 0.097307 | 0.097307 | 0.097307 | 0.0 | 7.95 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 3.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.1165 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220991 -388.63816 -388.63816 314.66925 314.61107 100.88137 528.51532 -388.63816 0 221000 -388.64291 -388.64291 -105.23299 -113.64064 -278.97212 76.913778 -388.64291 0 221100 -388.64896 -388.64896 -9.1051246 -4.5028462 -2.4248192 -20.387708 -388.64896 0 221200 -388.64922 -388.64922 2.6518587 0.24868083 5.1446014 2.5622938 -388.64922 0 221300 -388.64923 -388.64923 -1.303511 -1.473553 -0.9588634 -1.4781165 -388.64923 0 221400 -388.64923 -388.64923 0.11648391 -0.078700132 0.26174719 0.16640466 -388.64923 0 221500 -388.64923 -388.64923 0.074107082 0.14322125 0.032570132 0.04652986 -388.64923 0 221554 -388.64923 -388.64923 0.042069278 0.062998288 0.025767526 0.03744202 -388.64923 0 Loop time of 0.858681 on 1 procs for 563 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 = -388.638159147 -388.649234924 -388.649234924 Force two-norm initial, final = 0.774217 0.000119133 Force max component initial, final = 0.630654 7.5263e-05 Final line search alpha, max atom move = 1 7.5263e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6609 | 0.6609 | 0.6609 | 0.0 | 76.97 Neigh | 0.10639 | 0.10639 | 0.10639 | 0.0 | 12.39 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.06164 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221554 -388.61001 -388.61001 266.16587 301.01705 69.785523 427.69504 -388.61001 0 221600 -388.61575 -388.61575 2.2938452 -23.090052 10.512346 19.459241 -388.61575 0 221700 -388.61709 -388.61709 -6.5838202 -5.5012698 -8.9343871 -5.3158039 -388.61709 0 221800 -388.61712 -388.61712 -6.7448517 -5.1458057 -6.4704751 -8.6182742 -388.61712 0 221900 -388.61713 -388.61713 0.42641633 0.49608243 0.35745643 0.42571014 -388.61713 0 222000 -388.61713 -388.61713 -0.022285794 -0.092310134 0.0029692198 0.022483532 -388.61713 0 222100 -388.61713 -388.61713 -0.010956655 -0.010915498 -0.011266322 -0.010688146 -388.61713 0 222136 -388.61713 -388.61713 -0.011740674 -0.0092628096 -0.010983511 -0.014975702 -388.61713 0 Loop time of 0.790748 on 1 procs for 582 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61000987 -388.617126557 -388.617126557 Force two-norm initial, final = 0.652668 2.69459e-05 Force max component initial, final = 0.510948 1.78888e-05 Final line search alpha, max atom move = 1 1.78888e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59013 | 0.59013 | 0.59013 | 0.0 | 74.63 Neigh | 0.081471 | 0.081471 | 0.081471 | 0.0 | 10.30 Comm | 0.028628 | 0.028628 | 0.028628 | 0.0 | 3.62 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.07 Other | | 0.08987 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222136 -388.59722 -388.59722 336.70061 428.80914 90.436335 490.85634 -388.59722 0 222200 -388.61204 -388.61204 217.77984 391.08131 378.95518 -116.69697 -388.61204 0 222300 -388.61605 -388.61605 75.412769 99.74819 3.9150252 122.57509 -388.61605 0 222400 -388.61623 -388.61623 0.10917542 2.231963 -0.26782565 -1.6366111 -388.61623 0 222500 -388.61625 -388.61625 2.7167101 2.4762737 1.8027751 3.8710815 -388.61625 0 222600 -388.61625 -388.61625 -0.27314457 -0.29664195 -0.37756349 -0.14522827 -388.61625 0 222700 -388.61625 -388.61625 -0.0065793364 0.078794515 -0.035859118 -0.062673406 -388.61625 0 222800 -388.61625 -388.61625 -0.0011726851 -0.001176262 -0.0011902273 -0.0011515659 -388.61625 0 222900 -388.61625 -388.61625 -4.0327835e-07 -9.257177e-06 -1.2326207e-05 2.0373549e-05 -388.61625 0 222906 -388.61625 -388.61625 -0.00033336055 -0.00028956137 -0.0002813057 -0.00042921459 -388.61625 0 Loop time of 1.14315 on 1 procs for 770 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597223691 -388.616248956 -388.616248956 Force two-norm initial, final = 0.802226 7.05833e-07 Force max component initial, final = 0.586977 5.13109e-07 Final line search alpha, max atom move = 1 5.13109e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92226 | 0.92226 | 0.92226 | 0.0 | 80.68 Neigh | 0.090381 | 0.090381 | 0.090381 | 0.0 | 7.91 Comm | 0.043063 | 0.043063 | 0.043063 | 0.0 | 3.77 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.07 Other | | 0.0865 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 157 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222906 -388.62644 -388.62644 193.35836 181.57311 135.495 263.00697 -388.62644 0 223000 -388.62813 -388.62813 16.794765 10.492747 15.688403 24.203144 -388.62813 0 223100 -388.62817 -388.62817 -0.22966461 0.2193409 -0.22734542 -0.68098931 -388.62817 0 223200 -388.62817 -388.62817 -0.075366735 -0.030982268 -0.033150062 -0.16196788 -388.62817 0 223300 -388.62817 -388.62817 -0.22494755 -0.30162383 -0.31968226 -0.053536572 -388.62817 0 223400 -388.62817 -388.62817 -0.24751471 -0.24481242 -0.12523852 -0.37249318 -388.62817 0 223500 -388.62817 -388.62817 -0.010347777 -0.036299655 -0.024527718 0.029784043 -388.62817 0 223600 -388.62817 -388.62817 -0.043941901 -0.044107323 -0.032136967 -0.055581412 -388.62817 0 223692 -388.62817 -388.62817 0.0074016977 0.008027378 0.0074157704 0.0067619446 -388.62817 0 Loop time of 1.12515 on 1 procs for 786 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626443601 -388.628170957 -388.628170957 Force two-norm initial, final = 0.422875 1.72166e-05 Force max component initial, final = 0.315357 9.62977e-06 Final line search alpha, max atom move = 1 9.62977e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89985 | 0.89985 | 0.89985 | 0.0 | 79.98 Neigh | 0.064727 | 0.064727 | 0.064727 | 0.0 | 5.75 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.1271 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 100 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 : 223692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223692 -388.63511 -388.63511 108.98463 100.76369 88.576497 137.61369 -388.63511 0 223700 -388.63531 -388.63531 17.499581 17.952404 18.114319 16.432021 -388.63531 0 223800 -388.63549 -388.63549 2.9847587 2.492069 6.902382 -0.44017496 -388.63549 0 223900 -388.6355 -388.6355 0.60608225 1.277588 0.34435047 0.19630825 -388.6355 0 224000 -388.6355 -388.6355 0.85022653 0.33708798 1.7898852 0.4237064 -388.6355 0 224100 -388.6355 -388.6355 0.040424649 0.1350501 0.050918692 -0.064694845 -388.6355 0 224200 -388.6355 -388.6355 0.047444366 -0.0015385518 0.12934398 0.014527671 -388.6355 0 224300 -388.6355 -388.6355 0.0075695116 0.010124632 -0.0092200211 0.021803924 -388.6355 0 224400 -388.6355 -388.6355 1.4779149e-05 -0.0011103169 0.00075924485 0.00039540954 -388.6355 0 224500 -388.6355 -388.6355 1.3136471e-08 -4.5220064e-08 -1.3413346e-07 2.1876294e-07 -388.6355 0 224600 -388.6355 -388.6355 3.3243172e-08 4.5557541e-08 3.7556449e-08 1.6615524e-08 -388.6355 0 224652 -388.6355 -388.6355 -5.3297993e-11 -1.8440454e-10 6.3486923e-10 -6.1035867e-10 -388.6355 0 Loop time of 1.3494 on 1 procs for 960 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635106728 -388.63550167 -388.63550167 Force two-norm initial, final = 0.233702 1.8708e-12 Force max component initial, final = 0.1651 7.61846e-13 Final line search alpha, max atom move = 1 7.61846e-13 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 81.07 Neigh | 0.03076 | 0.03076 | 0.03076 | 0.0 | 2.28 Comm | 0.087169 | 0.087169 | 0.087169 | 0.0 | 6.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.07 Other | | 0.1364 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 57 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 : 224652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224652 -388.63341 -388.63341 -15.671695 -19.490649 -4.18626 -23.338177 -388.63341 0 224700 -388.63342 -388.63342 0.22340426 0.34529758 0.062933655 0.26198155 -388.63342 0 224800 -388.63342 -388.63342 -0.0078483825 -0.021311225 -0.034614072 0.032380149 -388.63342 0 224900 -388.63342 -388.63342 0.0003045313 0.0018723509 0.011523655 -0.012482412 -388.63342 0 225000 -388.63342 -388.63342 -0.00024983863 0.00035272337 -0.0024304568 0.0013282176 -388.63342 0 225100 -388.63342 -388.63342 -0.00022314691 -0.00014210998 -0.00027760299 -0.00024972776 -388.63342 0 225200 -388.63342 -388.63342 -4.5321884e-09 -8.6501014e-09 2.45363e-07 -2.5030947e-07 -388.63342 0 225253 -388.63342 -388.63342 2.7375875e-09 2.7423724e-09 4.9479788e-09 5.2241117e-10 -388.63342 0 Loop time of 0.985656 on 1 procs for 601 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633406476 -388.633418048 -388.633418048 Force two-norm initial, final = 0.0373813 1.16822e-11 Force max component initial, final = 0.028007 5.93755e-12 Final line search alpha, max atom move = 1 5.93755e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84842 | 0.84842 | 0.84842 | 0.0 | 86.08 Neigh | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.06 Comm | 0.02732 | 0.02732 | 0.02732 | 0.0 | 2.77 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.1085 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 225253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225253 -388.62266 -388.62266 -149.90476 -139.37231 -121.59834 -188.74361 -388.62266 0 225300 -388.62345 -388.62345 13.832234 -1.6095598 101.12122 -58.014962 -388.62345 0 225400 -388.62356 -388.62356 0.10252272 1.1571065 -0.94125677 0.091718415 -388.62356 0 225500 -388.62356 -388.62356 0.15824301 0.021237654 -0.066422393 0.51991377 -388.62356 0 225600 -388.62356 -388.62356 0.57259992 0.81648749 0.65058201 0.25073027 -388.62356 0 225700 -388.62356 -388.62356 -0.087974163 -0.10214565 -0.075178503 -0.086598335 -388.62356 0 225800 -388.62356 -388.62356 0.000466854 0.0054328434 -0.0077035535 0.0036712721 -388.62356 0 225900 -388.62356 -388.62356 0.0011252422 0.0015901667 0.0021860165 -0.0004004565 -388.62356 0 226000 -388.62356 -388.62356 -6.3575598e-06 -8.5196301e-06 -8.7008262e-06 -1.8522232e-06 -388.62356 0 226100 -388.62356 -388.62356 5.0932772e-08 5.7720424e-08 4.7209989e-08 4.7867904e-08 -388.62356 0 226111 -388.62356 -388.62356 1.3868832e-08 1.8724561e-08 9.2173781e-09 1.3664558e-08 -388.62356 0 Loop time of 1.2604 on 1 procs for 858 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62266288 -388.623559892 -388.623559892 Force two-norm initial, final = 0.321333 3.1747e-11 Force max component initial, final = 0.226493 2.24613e-11 Final line search alpha, max atom move = 1 2.24613e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0567 | 1.0567 | 1.0567 | 0.0 | 83.84 Neigh | 0.033157 | 0.033157 | 0.033157 | 0.0 | 2.63 Comm | 0.040657 | 0.040657 | 0.040657 | 0.0 | 3.23 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1288 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 226111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226111 -388.60872 -388.60872 -210.09815 -205.68978 -135.41646 -289.18823 -388.60872 0 226200 -388.61382 -388.61382 3.5940909 -0.44639386 -2.6519863 13.880653 -388.61382 0 226300 -388.61468 -388.61468 -16.866007 -31.104632 -36.085878 16.592488 -388.61468 0 226400 -388.61472 -388.61472 2.5545168 -0.0019056081 0.87383705 6.7916188 -388.61472 0 226500 -388.61473 -388.61473 0.19907651 0.20594781 0.20318538 0.18809634 -388.61473 0 226600 -388.61473 -388.61473 0.039972063 0.044636963 0.031914279 0.043364947 -388.61473 0 226700 -388.61473 -388.61473 7.7528132e-06 -0.00020292548 2.9769541e-05 0.00019641438 -388.61473 0 226800 -388.61473 -388.61473 -1.6569347e-05 -4.2648128e-05 -2.2064597e-05 1.5004683e-05 -388.61473 0 226900 -388.61473 -388.61473 7.7455279e-08 7.8567983e-08 6.5588607e-08 8.8209248e-08 -388.61473 0 227000 -388.61473 -388.61473 -2.2955025e-09 9.219448e-09 -7.9997818e-09 -8.1061738e-09 -388.61473 0 227046 -388.61473 -388.61473 -4.7538807e-09 -3.976345e-09 -1.1426308e-08 1.1410108e-09 -388.61473 0 Loop time of 1.65578 on 1 procs for 935 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60871822 -388.614727076 -388.614727076 Force two-norm initial, final = 0.462767 2.20661e-11 Force max component initial, final = 0.346875 1.36826e-11 Final line search alpha, max atom move = 1 1.36826e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 76.53 Neigh | 0.12127 | 0.12127 | 0.12127 | 0.0 | 7.32 Comm | 0.061558 | 0.061558 | 0.061558 | 0.0 | 3.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.06 Other | | 0.2046 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227046 -388.6167 -388.6167 -384.08188 -475.0149 -114.40312 -562.82763 -388.6167 0 227100 -388.62573 -388.62573 106.93773 63.95398 72.981552 183.87766 -388.62573 0 227200 -388.62801 -388.62801 -7.6492245 -9.0085114 -10.648383 -3.2907792 -388.62801 0 227300 -388.62805 -388.62805 1.3540282 0.72909803 0.85349898 2.4794876 -388.62805 0 227400 -388.62805 -388.62805 -3.7001893 -13.063533 -3.0656772 5.0286425 -388.62805 0 227500 -388.62805 -388.62805 -0.16491067 0.043030541 -0.30317412 -0.23458842 -388.62805 0 227600 -388.62805 -388.62805 -0.062274938 0.020522433 -0.025309848 -0.1820374 -388.62805 0 227700 -388.62805 -388.62805 -0.038789269 -0.019308604 0.00025134271 -0.097310545 -388.62805 0 227800 -388.62805 -388.62805 -0.00044896957 -0.033855282 0.014296576 0.018211797 -388.62805 0 227900 -388.62805 -388.62805 0.00019328269 -2.8104654e-05 0.0028129669 -0.0022050141 -388.62805 0 228000 -388.62805 -388.62805 -0.012517259 -0.0092001229 -0.012930937 -0.015420718 -388.62805 0 228100 -388.62805 -388.62805 -0.00092741431 -0.006403244 0.0043482507 -0.00072724954 -388.62805 0 228200 -388.62805 -388.62805 -4.477074e-07 1.6344372e-06 6.5597597e-06 -9.5373191e-06 -388.62805 0 228300 -388.62805 -388.62805 -4.8925727e-07 -4.8611568e-07 -6.2592287e-07 -3.5573325e-07 -388.62805 0 228400 -388.62805 -388.62805 1.0156037e-08 6.0749763e-08 -1.2217052e-08 -1.8064599e-08 -388.62805 0 228500 -388.62805 -388.62805 7.5577144e-09 8.2683711e-09 4.2224132e-09 1.0182359e-08 -388.62805 0 228587 -388.62805 -388.62805 5.5174187e-10 2.4342675e-10 7.1802673e-10 6.9377213e-10 -388.62805 0 Loop time of 2.41439 on 1 procs for 1541 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616700985 -388.6280543 -388.6280543 Force two-norm initial, final = 0.906068 1.65932e-12 Force max component initial, final = 0.674026 8.58153e-13 Final line search alpha, max atom move = 1 8.58153e-13 Iterations, force evaluations = 1541 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9476 | 1.9476 | 1.9476 | 0.0 | 80.67 Neigh | 0.13448 | 0.13448 | 0.13448 | 0.0 | 5.57 Comm | 0.090647 | 0.090647 | 0.090647 | 0.0 | 3.75 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.07 Other | | 0.2397 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228587 -388.6562 -388.6562 -341.08945 -317.1589 -87.25344 -618.85603 -388.6562 0 228600 -388.66227 -388.66227 84.815008 69.062348 97.371639 88.011037 -388.66227 0 228700 -388.66662 -388.66662 4.0643191 5.4035679 14.104583 -7.3151936 -388.66662 0 228800 -388.66668 -388.66668 -2.0781225 -1.802004 -2.9294135 -1.50295 -388.66668 0 228900 -388.66668 -388.66668 -0.41271195 -0.70994549 -0.30390966 -0.22428069 -388.66668 0 229000 -388.66668 -388.66668 0.020328556 -0.33033479 0.14386966 0.2474508 -388.66668 0 229100 -388.66668 -388.66668 -0.4757821 0.033299718 -0.97826832 -0.48237771 -388.66668 0 229200 -388.66668 -388.66668 -0.039110004 -0.042008022 -0.038286333 -0.037035659 -388.66668 0 229300 -388.66668 -388.66668 -0.00016069851 -0.00021688449 -0.00054233824 0.00027712719 -388.66668 0 229314 -388.66668 -388.66668 -1.1999225e-05 -1.9084613e-06 -4.3502858e-05 9.4136426e-06 -388.66668 0 Loop time of 1.31515 on 1 procs for 727 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656202427 -388.666681832 -388.666681832 Force two-norm initial, final = 0.857075 9.63004e-07 Force max component initial, final = 0.739875 2.49091e-07 Final line search alpha, max atom move = 1 2.49091e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 77.05 Neigh | 0.11435 | 0.11435 | 0.11435 | 0.0 | 8.69 Comm | 0.055544 | 0.055544 | 0.055544 | 0.0 | 4.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.1308 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 123 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 : 229314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229314 -388.71579 -388.71579 -359.54784 -319.21706 -106.7334 -652.69307 -388.71579 0 229400 -388.72764 -388.72764 80.646465 -20.425499 74.84298 187.52191 -388.72764 0 229500 -388.72807 -388.72807 -27.466631 -25.357955 -31.873647 -25.168291 -388.72807 0 229600 -388.72809 -388.72809 0.7009908 -0.12887436 0.57577529 1.6560715 -388.72809 0 229700 -388.72809 -388.72809 0.14005838 0.043624159 0.27781347 0.098737511 -388.72809 0 229800 -388.72809 -388.72809 0.47598122 0.1349937 0.84217365 0.45077632 -388.72809 0 229900 -388.72809 -388.72809 0.18493169 0.21779946 0.16200772 0.17498789 -388.72809 0 230000 -388.72809 -388.72809 0.29383392 0.26786305 0.32214427 0.29149445 -388.72809 0 230100 -388.72809 -388.72809 0.0031696412 -0.0051146317 0.0033722263 0.011251329 -388.72809 0 230200 -388.72809 -388.72809 0.0042459323 0.0038842664 0.0063087853 0.0025447452 -388.72809 0 230300 -388.72809 -388.72809 -0.00036709639 -0.0032165373 0.0030455636 -0.00093031543 -388.72809 0 230400 -388.72809 -388.72809 -9.8936992e-06 -0.0001006078 -8.0696274e-05 0.00015162298 -388.72809 0 230500 -388.72809 -388.72809 1.8204744e-08 4.626196e-08 -1.6440977e-08 2.4793248e-08 -388.72809 0 230586 -388.72809 -388.72809 -1.049282e-08 -5.7368252e-09 -1.7106728e-08 -8.6349076e-09 -388.72809 0 Loop time of 2.00219 on 1 procs for 1272 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715787689 -388.728088186 -388.728088186 Force two-norm initial, final = 0.903079 2.87026e-11 Force max component initial, final = 0.779452 2.03994e-11 Final line search alpha, max atom move = 1 2.03994e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 78.75 Neigh | 0.088455 | 0.088455 | 0.088455 | 0.0 | 4.42 Comm | 0.08623 | 0.08623 | 0.08623 | 0.0 | 4.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.07 Other | | 0.2493 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 129 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230586 -388.8004 -388.8004 -285.6161 -279.35349 -115.79212 -461.70269 -388.8004 0 230600 -388.80637 -388.80637 -16.900459 -75.159612 70.425294 -45.967058 -388.80637 0 230700 -388.80896 -388.80896 -0.60009912 -6.8515153 -8.1526172 13.203835 -388.80896 0 230800 -388.80901 -388.80901 -0.16278553 -2.6904118 2.7741848 -0.57212956 -388.80901 0 230900 -388.80901 -388.80901 0.05458742 0.056379473 0.066403279 0.040979509 -388.80901 0 231000 -388.80901 -388.80901 0.014852414 0.013533989 0.012848203 0.01817505 -388.80901 0 231100 -388.80901 -388.80901 -1.0373586e-07 -1.1415619e-06 1.8654456e-08 8.1169988e-07 -388.80901 0 231200 -388.80901 -388.80901 -2.2678572e-07 -2.5247499e-07 -1.2330009e-07 -3.0458207e-07 -388.80901 0 231287 -388.80901 -388.80901 1.328987e-08 1.0622852e-08 1.6605673e-08 1.2641086e-08 -388.80901 0 Loop time of 1.16848 on 1 procs for 701 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80040459 -388.809013892 -388.809013892 Force two-norm initial, final = 0.694605 2.88939e-11 Force max component initial, final = 0.550704 1.97888e-11 Final line search alpha, max atom move = 1 1.97888e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92783 | 0.92783 | 0.92783 | 0.0 | 79.41 Neigh | 0.076055 | 0.076055 | 0.076055 | 0.0 | 6.51 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 5.08 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.1044 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231287 -388.89468 -388.89468 -368.39909 -294.22369 -220.56469 -590.40888 -388.89468 0 231300 -388.90151 -388.90151 -290.31332 -350.62786 -380.88736 -139.42474 -388.90151 0 231400 -388.90567 -388.90567 -78.657595 -83.044879 -104.29547 -48.632435 -388.90567 0 231500 -388.90588 -388.90588 -0.43603977 -3.9605228 3.5168021 -0.86439862 -388.90588 0 231600 -388.90588 -388.90588 0.28479852 0.61893015 0.22220403 0.013261391 -388.90588 0 231700 -388.90588 -388.90588 -0.010011705 -0.0088600171 -0.010088793 -0.011086305 -388.90588 0 231707 -388.90588 -388.90588 0.013058684 0.00060042463 -0.01057322 0.049148848 -388.90588 0 Loop time of 0.716948 on 1 procs for 420 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.894675357 -388.905884531 -388.905884531 Force two-norm initial, final = 0.870309 6.01843e-05 Force max component initial, final = 0.703637 5.85722e-05 Final line search alpha, max atom move = 1 5.85722e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49947 | 0.49947 | 0.49947 | 0.0 | 69.67 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 16.90 Comm | 0.044443 | 0.044443 | 0.044443 | 0.0 | 6.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.05 Other | | 0.05142 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231707 -389.01429 -389.01429 -487.43015 -338.24349 -197.17926 -926.8677 -389.01429 0 231800 -389.0288 -389.0288 2.2797773 -6.0746331 34.686808 -21.772843 -389.0288 0 231900 -389.02899 -389.02899 6.4077218 4.7756208 10.365354 4.0821902 -389.02899 0 232000 -389.029 -389.029 -0.092566828 -0.19604912 -0.041536067 -0.040115298 -389.029 0 232100 -389.029 -389.029 0.20085664 0.19797924 0.2103412 0.19424948 -389.029 0 232200 -389.029 -389.029 -0.022125367 0.00922894 -0.037925409 -0.037679633 -389.029 0 232300 -389.029 -389.029 -0.21857683 -0.18480934 -0.26770026 -0.20322088 -389.029 0 232400 -389.029 -389.029 -0.049541879 -0.04559981 -0.049871508 -0.053154319 -389.029 0 232500 -389.029 -389.029 3.2044943e-05 0.00056301486 -0.00038376877 -8.3111261e-05 -389.029 0 232513 -389.029 -389.029 -4.48947e-05 -0.0001833067 1.2548867e-05 3.6073734e-05 -389.029 0 Loop time of 1.30993 on 1 procs for 806 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014288717 -389.029004632 -389.029004632 Force two-norm initial, final = 1.23953 5.30875e-07 Force max component initial, final = 1.10338 2.17964e-07 Final line search alpha, max atom move = 1 2.17964e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 78.39 Neigh | 0.12794 | 0.12794 | 0.12794 | 0.0 | 9.77 Comm | 0.030362 | 0.030362 | 0.030362 | 0.0 | 2.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.06 Other | | 0.1239 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232513 -389.15104 -389.15104 -342.17218 -138.88028 -95.938513 -791.69776 -389.15104 0 232600 -389.16048 -389.16048 -18.14565 -35.416491 -12.043919 -6.9765397 -389.16048 0 232700 -389.16064 -389.16064 -0.91662078 -0.30256917 -1.3290908 -1.1182024 -389.16064 0 232800 -389.16064 -389.16064 -1.067677 -1.2416765 -0.64907044 -1.3122841 -389.16064 0 232900 -389.16064 -389.16064 -2.8002104 -4.308447 -2.4060702 -1.6861139 -389.16064 0 233000 -389.16064 -389.16064 -0.023113053 -0.092015488 0.027908895 -0.0052325651 -389.16064 0 233100 -389.16064 -389.16064 -0.0003715936 -0.00070863204 -5.5097583e-05 -0.00035105118 -389.16064 0 233200 -389.16064 -389.16064 -8.2371162e-06 -7.2372783e-06 -4.1261692e-05 2.3787621e-05 -389.16064 0 233300 -389.16064 -389.16064 -3.6286811e-08 -4.2374006e-08 -3.6743446e-08 -2.9742981e-08 -389.16064 0 233400 -389.16064 -389.16064 9.0842682e-10 1.0147947e-08 -1.3221464e-09 -6.1005205e-09 -389.16064 0 233477 -389.16064 -389.16064 6.0619001e-09 4.5429982e-09 1.0579927e-08 3.0627751e-09 -389.16064 0 Loop time of 1.33325 on 1 procs for 964 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151039316 -389.160642403 -389.160642403 Force two-norm initial, final = 1.01032 1.45023e-11 Force max component initial, final = 0.941478 1.2574e-11 Final line search alpha, max atom move = 1 1.2574e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 79.16 Neigh | 0.08211 | 0.08211 | 0.08211 | 0.0 | 6.16 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.02 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.010643 | 0.010643 | 0.010643 | 0.0 | 0.80 Other | | 0.1447 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 233477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233477 -389.27876 -389.27876 -259.05249 -65.019737 -54.331766 -657.80597 -389.27876 0 233500 -389.28537 -389.28537 -9.6784755 -8.8027069 -8.5986324 -11.634087 -389.28537 0 233600 -389.28617 -389.28617 -1.3295187 -1.4722868 -0.7632868 -1.7529825 -389.28617 0 233700 -389.28617 -389.28617 0.46430358 0.8775397 0.44905196 0.066319087 -389.28617 0 233800 -389.28617 -389.28617 1.3367789 0.21272151 1.1836978 2.6139174 -389.28617 0 233900 -389.28617 -389.28617 -0.063470135 -0.094117483 -0.021699109 -0.074593814 -389.28617 0 234000 -389.28617 -389.28617 -0.054966757 -0.1212046 0.016454049 -0.06014972 -389.28617 0 234100 -389.28617 -389.28617 -0.03093692 -0.046659887 -0.010849321 -0.03530155 -389.28617 0 234200 -389.28617 -389.28617 0.0025438182 0.0051578084 -0.014098475 0.016572121 -389.28617 0 234300 -389.28617 -389.28617 -0.00029109272 0.0022498661 -0.0015108995 -0.0016122447 -389.28617 0 234376 -389.28617 -389.28617 -8.1940739e-06 0.00013133506 -3.0840537e-05 -0.00012507674 -389.28617 0 Loop time of 1.3401 on 1 procs for 899 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278756325 -389.286173203 -389.286173203 Force two-norm initial, final = 0.838093 4.01477e-07 Force max component initial, final = 0.78178 1.5598e-07 Final line search alpha, max atom move = 1 1.5598e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 77.81 Neigh | 0.077056 | 0.077056 | 0.077056 | 0.0 | 5.75 Comm | 0.059732 | 0.059732 | 0.059732 | 0.0 | 4.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.06 Other | | 0.1596 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 102 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234376 -389.39476 -389.39476 -238.79348 -88.029424 -71.069743 -557.28126 -389.39476 0 234400 -389.3999 -389.3999 -11.765464 -25.999806 -67.58867 58.292083 -389.3999 0 234500 -389.40044 -389.40044 2.1413866 3.0519647 4.6947729 -1.3225779 -389.40044 0 234600 -389.40047 -389.40047 -1.5540666 -0.36733265 -3.110044 -1.1848231 -389.40047 0 234700 -389.40047 -389.40047 -0.49998386 -0.46563336 -0.71822102 -0.3160972 -389.40047 0 234800 -389.40047 -389.40047 -0.094366852 -0.040371162 -0.1476555 -0.095073894 -389.40047 0 234900 -389.40047 -389.40047 -0.28965065 -0.41240632 -0.26392621 -0.19261941 -389.40047 0 235000 -389.40047 -389.40047 -0.0012306388 -0.0567713 0.029792608 0.023286776 -389.40047 0 235100 -389.40047 -389.40047 0.0014139731 0.0022132712 0.0017368246 0.0002918235 -389.40047 0 235200 -389.40047 -389.40047 -3.9567477e-06 2.2776302e-05 -1.5042473e-05 -1.9604073e-05 -389.40047 0 235247 -389.40047 -389.40047 -2.9061386e-07 -1.493165e-06 6.1710552e-06 -5.5497318e-06 -389.40047 0 Loop time of 1.18584 on 1 procs for 871 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394762699 -389.40046867 -389.40046867 Force two-norm initial, final = 0.722602 1.27576e-08 Force max component initial, final = 0.662 7.32784e-09 Final line search alpha, max atom move = 1 7.32784e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97065 | 0.97065 | 0.97065 | 0.0 | 81.85 Neigh | 0.066766 | 0.066766 | 0.066766 | 0.0 | 5.63 Comm | 0.052948 | 0.052948 | 0.052948 | 0.0 | 4.46 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.07 Other | | 0.09447 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 235247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235247 -389.49083 -389.49083 -104.67642 48.376214 -7.7675659 -354.63792 -389.49083 0 235300 -389.49357 -389.49357 18.790016 34.433447 4.7720976 17.164502 -389.49357 0 235400 -389.49365 -389.49365 -0.84183268 0.43422317 -1.4900465 -1.4696748 -389.49365 0 235500 -389.49365 -389.49365 -0.54075452 -1.4387902 0.063768021 -0.24724142 -389.49365 0 235600 -389.49365 -389.49365 1.7106519 2.1259229 1.874606 1.1314269 -389.49365 0 235700 -389.49365 -389.49365 0.020690619 0.01386507 0.0088746876 0.039332099 -389.49365 0 235800 -389.49365 -389.49365 0.010479061 -0.030338338 0.010220441 0.05155508 -389.49365 0 235900 -389.49365 -389.49365 0.022218776 0.023045689 0.026505257 0.017105383 -389.49365 0 236000 -389.49365 -389.49365 0.0064976166 0.0016175373 0.0091294279 0.0087458846 -389.49365 0 236100 -389.49365 -389.49365 5.051732e-06 7.3942054e-05 -2.4579221e-05 -3.4207636e-05 -389.49365 0 236200 -389.49365 -389.49365 3.083449e-08 -1.0972334e-09 5.4723239e-08 3.8877463e-08 -389.49365 0 236300 -389.49365 -389.49365 -1.6442615e-09 3.4290031e-10 -6.4205221e-09 1.1448373e-09 -389.49365 0 236376 -389.49365 -389.49365 -1.4078722e-09 -1.2448363e-09 1.3280989e-09 -4.3068792e-09 -389.49365 0 Loop time of 1.73725 on 1 procs for 1129 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490829897 -389.493654011 -389.493654011 Force two-norm initial, final = 0.464447 5.66572e-12 Force max component initial, final = 0.42111 5.11532e-12 Final line search alpha, max atom move = 1 5.11532e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 85.47 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 1.60 Comm | 0.042266 | 0.042266 | 0.042266 | 0.0 | 2.43 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.06 Other | | 0.1811 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 236376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236376 -389.55596 -389.55596 -49.121028 93.957567 41.631554 -282.9522 -389.55596 0 236400 -389.5571 -389.5571 -5.2096218 -5.4145855 -4.9084053 -5.3058747 -389.5571 0 236500 -389.5572 -389.5572 0.024141161 0.59700012 -0.81479198 0.29021534 -389.5572 0 236600 -389.5572 -389.5572 0.48158056 0.4326782 0.35834329 0.65372019 -389.5572 0 236700 -389.5572 -389.5572 0.17689987 0.19825207 0.017857995 0.31458954 -389.5572 0 236800 -389.5572 -389.5572 0.011771502 -0.012827192 -0.16350174 0.21164343 -389.5572 0 236882 -389.5572 -389.5572 -0.001602101 0.012208242 0.010592788 -0.027607333 -389.5572 0 Loop time of 0.665096 on 1 procs for 506 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 = -389.555962067 -389.557202346 -389.557202346 Force two-norm initial, final = 0.375193 4.37047e-05 Force max component initial, final = 0.335922 3.27842e-05 Final line search alpha, max atom move = 1 3.27842e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 84.80 Neigh | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.03 Comm | 0.037423 | 0.037423 | 0.037423 | 0.0 | 5.63 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.04282 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 236882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236882 -389.58649 -389.58649 -14.170951 46.679719 71.978051 -161.17062 -389.58649 0 236900 -389.5867 -389.5867 -0.42301049 1.0090299 0.18566646 -2.4637278 -389.5867 0 237000 -389.58675 -389.58675 -0.35435555 -0.42647065 -0.6279536 -0.008642389 -389.58675 0 237100 -389.58675 -389.58675 0.20004606 0.19115102 0.029918493 0.37906867 -389.58675 0 237200 -389.58675 -389.58675 0.1126804 0.15292618 -0.012136259 0.19725127 -389.58675 0 237300 -389.58675 -389.58675 0.052556583 0.07040971 0.13541808 -0.048158042 -389.58675 0 237362 -389.58675 -389.58675 -0.004947018 -0.0034228388 -0.0050180731 -0.006400142 -389.58675 0 Loop time of 0.969616 on 1 procs for 480 steps with 116 atoms 34.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586493737 -389.586747277 -389.586747277 Force two-norm initial, final = 0.220288 1.13901e-05 Force max component initial, final = 0.191328 7.59912e-06 Final line search alpha, max atom move = 1 7.59912e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83206 | 0.83206 | 0.83206 | 0.0 | 85.81 Neigh | 0.025277 | 0.025277 | 0.025277 | 0.0 | 2.61 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 3.67 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.07597 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 237362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237362 -389.5875 -389.5875 55.624154 15.405041 96.171434 55.295986 -389.5875 0 237400 -389.58758 -389.58758 2.1791283 0.77066288 3.7391156 2.0276065 -389.58758 0 237500 -389.58758 -389.58758 0.47220497 0.24060056 0.55827518 0.61773915 -389.58758 0 237600 -389.58758 -389.58758 0.57199981 0.30653745 0.48131244 0.92814955 -389.58758 0 237700 -389.58758 -389.58758 0.13492374 0.093557316 0.00046069035 0.31075323 -389.58758 0 237800 -389.58758 -389.58758 0.018562897 0.056352095 0.03282039 -0.033483795 -389.58758 0 237860 -389.58758 -389.58758 0.0012533292 0.0038409381 0.0013353375 -0.0014162878 -389.58758 0 Loop time of 0.788071 on 1 procs for 498 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587502608 -389.587580714 -389.587580714 Force two-norm initial, final = 0.136526 5.56316e-06 Force max component initial, final = 0.114162 4.55994e-06 Final line search alpha, max atom move = 1 4.55994e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70007 | 0.70007 | 0.70007 | 0.0 | 88.83 Neigh | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.16 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 3.14 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.06138 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 237860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237860 -389.56454 -389.56454 99.173572 -9.2270748 100.5991 206.14869 -389.56454 0 237900 -389.56503 -389.56503 13.87809 36.943542 -16.508915 21.199643 -389.56503 0 238000 -389.56505 -389.56505 -1.0389365 -0.32526516 -1.1983751 -1.5931692 -389.56505 0 238100 -389.56505 -389.56505 -0.70295437 -0.79143474 -1.0180047 -0.2994237 -389.56505 0 238200 -389.56505 -389.56505 -0.36058229 -0.54300936 -0.32277807 -0.21595943 -389.56505 0 238300 -389.56505 -389.56505 0.10604327 0.11367881 0.087573077 0.11687793 -389.56505 0 238400 -389.56505 -389.56505 -0.0048691321 -0.0030906641 -0.0068935253 -0.004623207 -389.56505 0 238482 -389.56505 -389.56505 -0.0009942985 -0.0015788755 -0.00065009245 -0.00075392758 -389.56505 0 Loop time of 1.01897 on 1 procs for 622 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564536036 -389.565046549 -389.565046549 Force two-norm initial, final = 0.282847 2.23287e-06 Force max component initial, final = 0.244729 1.87477e-06 Final line search alpha, max atom move = 1 1.87477e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82565 | 0.82565 | 0.82565 | 0.0 | 81.03 Neigh | 0.055225 | 0.055225 | 0.055225 | 0.0 | 5.42 Comm | 0.051799 | 0.051799 | 0.051799 | 0.0 | 5.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.016283 | 0.016283 | 0.016283 | 0.0 | 1.60 Other | | 0.06989 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238482 -389.52565 -389.52565 23.533483 -3.7248022 -101.61106 175.93631 -389.52565 0 238500 -389.52606 -389.52606 11.790873 29.72322 0.60444814 5.04495 -389.52606 0 238600 -389.52611 -389.52611 -1.8818275 -4.8792549 -0.63367236 -0.13255529 -389.52611 0 238700 -389.52611 -389.52611 -0.17912997 -0.13225244 -0.24578668 -0.15935078 -389.52611 0 238800 -389.52611 -389.52611 0.00018741514 0.00028858938 0.00024493281 2.8723233e-05 -389.52611 0 238900 -389.52611 -389.52611 -4.3703545e-08 -3.2764124e-07 1.4432391e-07 5.2206691e-08 -389.52611 0 238971 -389.52611 -389.52611 -1.0986884e-07 -1.2000941e-07 -9.0049937e-08 -1.1954716e-07 -389.52611 0 Loop time of 0.707774 on 1 procs for 489 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525652563 -389.526107332 -389.526107332 Force two-norm initial, final = 0.25063 2.28304e-10 Force max component initial, final = 0.208888 1.42497e-10 Final line search alpha, max atom move = 1 1.42497e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53986 | 0.53986 | 0.53986 | 0.0 | 76.28 Neigh | 0.032297 | 0.032297 | 0.032297 | 0.0 | 4.56 Comm | 0.040142 | 0.040142 | 0.040142 | 0.0 | 5.67 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.09489 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 238971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238971 -389.47704 -389.47704 58.834712 -64.454655 49.620244 191.33855 -389.47704 0 239000 -389.47787 -389.47787 16.590906 -17.128013 4.0034766 62.897255 -389.47787 0 239100 -389.4779 -389.4779 -1.7471452 1.3449325 -1.6223725 -4.9639956 -389.4779 0 239200 -389.4779 -389.4779 -0.10067317 -0.13448015 -0.029994686 -0.13754467 -389.4779 0 239300 -389.4779 -389.4779 -0.089614259 -0.23525974 -0.13071084 0.0971278 -389.4779 0 239400 -389.4779 -389.4779 0.0039943111 0.0025896083 0.0046917307 0.0047015941 -389.4779 0 239500 -389.4779 -389.4779 -4.2091216e-05 0.00041068906 -0.00048316007 -5.3802637e-05 -389.4779 0 239556 -389.4779 -389.4779 0.0004268866 0.00046370653 0.00051665625 0.00030029704 -389.4779 0 Loop time of 1.11489 on 1 procs for 585 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477040592 -389.477902333 -389.477902333 Force two-norm initial, final = 0.270272 8.9888e-07 Force max component initial, final = 0.227187 6.13505e-07 Final line search alpha, max atom move = 1 6.13505e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95457 | 0.95457 | 0.95457 | 0.0 | 85.62 Neigh | 0.0060308 | 0.0060308 | 0.0060308 | 0.0 | 0.54 Comm | 0.056685 | 0.056685 | 0.056685 | 0.0 | 5.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.0969 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 239556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239556 -389.42169 -389.42169 62.510728 -100.31715 43.123917 244.72541 -389.42169 0 239600 -389.42268 -389.42268 46.851295 33.913278 43.398949 63.241659 -389.42268 0 239700 -389.42272 -389.42272 1.4301673 1.7920384 1.1729756 1.3254879 -389.42272 0 239800 -389.42272 -389.42272 -0.038114732 -0.42801138 0.25957695 0.054090229 -389.42272 0 239900 -389.42272 -389.42272 -0.10989716 -0.087748319 0.14243571 -0.38437888 -389.42272 0 240000 -389.42272 -389.42272 0.022900521 0.022488377 0.02437864 0.021834546 -389.42272 0 240100 -389.42272 -389.42272 0.0031707737 0.0042050134 0.0024209439 0.0028863639 -389.42272 0 240179 -389.42272 -389.42272 -0.0073422645 -0.006468052 -0.0085439543 -0.0070147872 -389.42272 0 Loop time of 1.09715 on 1 procs for 623 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421688443 -389.422722229 -389.422722229 Force two-norm initial, final = 0.338797 1.57875e-05 Force max component initial, final = 0.290603 1.01469e-05 Final line search alpha, max atom move = 1 1.01469e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89304 | 0.89304 | 0.89304 | 0.0 | 81.40 Neigh | 0.096331 | 0.096331 | 0.096331 | 0.0 | 8.78 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.06 Other | | 0.08068 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 240179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240179 -389.36665 -389.36665 38.78204 -146.40581 32.39278 230.35915 -389.36665 0 240200 -389.36741 -389.36741 -14.527388 -7.1808269 -19.118603 -17.282733 -389.36741 0 240300 -389.36746 -389.36746 -3.7200572 -1.9902858 -2.3191128 -6.8507731 -389.36746 0 240400 -389.36747 -389.36747 0.027793154 0.16480783 -0.040781226 -0.040647142 -389.36747 0 240500 -389.36747 -389.36747 -0.12758627 -0.12502268 -0.40205286 0.14431672 -389.36747 0 240600 -389.36747 -389.36747 -0.00096528829 0.00043917893 -0.0035704296 0.00023538581 -389.36747 0 240665 -389.36747 -389.36747 -0.0058379885 -0.010106808 0.0021583954 -0.0095655529 -389.36747 0 Loop time of 0.671132 on 1 procs for 486 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366653896 -389.367471743 -389.367471743 Force two-norm initial, final = 0.341874 1.68147e-05 Force max component initial, final = 0.273572 1.20058e-05 Final line search alpha, max atom move = 1 1.20058e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47109 | 0.47109 | 0.47109 | 0.0 | 70.19 Neigh | 0.062065 | 0.062065 | 0.062065 | 0.0 | 9.25 Comm | 0.032188 | 0.032188 | 0.032188 | 0.0 | 4.80 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.07 Other | | 0.1052 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240665 -389.31686 -389.31686 44.00291 -111.86483 28.647901 215.22566 -389.31686 0 240700 -389.31745 -389.31745 15.194552 28.473426 -0.021374395 17.131604 -389.31745 0 240800 -389.31749 -389.31749 -1.0018622 0.76626724 -0.32563626 -3.4462176 -389.31749 0 240900 -389.31749 -389.31749 0.0416145 0.043055607 0.04198641 0.039801483 -389.31749 0 241000 -389.31749 -389.31749 0.018169891 0.022908499 0.023888643 0.0077125303 -389.31749 0 241100 -389.31749 -389.31749 -0.0056321177 -0.0053159042 -0.0055992421 -0.0059812068 -389.31749 0 241119 -389.31749 -389.31749 -0.00075034748 -0.00054950762 -0.00081386578 -0.00088766904 -389.31749 0 Loop time of 0.60211 on 1 procs for 454 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 = -389.316860378 -389.317489422 -389.317489422 Force two-norm initial, final = 0.303151 2.07091e-06 Force max component initial, final = 0.255619 1.0541e-06 Final line search alpha, max atom move = 1 1.0541e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5404 | 0.5404 | 0.5404 | 0.0 | 89.75 Neigh | 0.008065 | 0.008065 | 0.008065 | 0.0 | 1.34 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 1.68 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.07 Other | | 0.04299 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 241119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241119 -389.27628 -389.27628 103.36605 28.955359 39.585322 241.55748 -389.27628 0 241200 -389.27695 -389.27695 -7.2388472 -6.4335095 -10.103046 -5.1799864 -389.27695 0 241300 -389.27695 -389.27695 1.1030409 0.93780832 1.2889422 1.0823723 -389.27695 0 241400 -389.27695 -389.27695 0.047502109 0.077759637 -0.04400832 0.10875501 -389.27695 0 241500 -389.27695 -389.27695 0.012778022 0.016346454 0.0051045018 0.01688311 -389.27695 0 241600 -389.27695 -389.27695 0.0073451604 0.0011263698 -7.788102e-05 0.020986993 -389.27695 0 241700 -389.27695 -389.27695 0.00050816907 -0.0018544055 0.0034296141 -5.0701393e-05 -389.27695 0 241800 -389.27695 -389.27695 -0.00057830202 -0.00071579767 -0.00038705873 -0.00063204965 -389.27695 0 241900 -389.27695 -389.27695 1.8662248e-07 1.2296787e-07 -8.672524e-08 5.236248e-07 -389.27695 0 242000 -389.27695 -389.27695 3.8153992e-07 4.5718862e-07 2.380342e-07 4.4939693e-07 -389.27695 0 242009 -389.27695 -389.27695 -1.8563713e-08 -1.6277241e-07 -2.3062725e-09 1.0938755e-07 -389.27695 0 Loop time of 1.30596 on 1 procs for 890 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276284046 -389.276954351 -389.276954351 Force two-norm initial, final = 0.305669 2.33933e-10 Force max component initial, final = 0.286915 1.93361e-10 Final line search alpha, max atom move = 1 1.93361e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 81.23 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.89 Comm | 0.059706 | 0.059706 | 0.059706 | 0.0 | 4.57 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1727 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 242009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242009 -389.24739 -389.24739 82.991628 27.697192 18.760607 202.51708 -389.24739 0 242100 -389.2478 -389.2478 -4.9578788 -12.284731 3.1909532 -5.7798592 -389.2478 0 242200 -389.2478 -389.2478 -0.17208736 -0.16686545 -0.16050471 -0.18889194 -389.2478 0 242300 -389.2478 -389.2478 -0.00015657265 -0.0014905969 -0.0040265802 0.0050474592 -389.2478 0 242400 -389.2478 -389.2478 -0.00068256382 6.6086764e-05 -0.00039314975 -0.0017206285 -389.2478 0 242500 -389.2478 -389.2478 -2.5362981e-06 -2.4403766e-06 -2.7880903e-06 -2.3804275e-06 -389.2478 0 242554 -389.2478 -389.2478 3.7753188e-09 -3.6792957e-09 -7.1223144e-09 2.2127566e-08 -389.2478 0 Loop time of 0.853616 on 1 procs for 545 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247391902 -389.247799803 -389.247799803 Force two-norm initial, final = 0.252712 3.53595e-11 Force max component initial, final = 0.240582 2.6285e-11 Final line search alpha, max atom move = 1 2.6285e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62044 | 0.62044 | 0.62044 | 0.0 | 72.68 Neigh | 0.050263 | 0.050263 | 0.050263 | 0.0 | 5.89 Comm | 0.084235 | 0.084235 | 0.084235 | 0.0 | 9.87 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.09802 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 40 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 : 242554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242554 -389.22781 -389.22781 100.83659 121.10507 11.026393 170.3783 -389.22781 0 242600 -389.22805 -389.22805 2.0299361 9.9479741 -0.011988628 -3.8461771 -389.22805 0 242700 -389.22807 -389.22807 -1.13931 -0.92768053 -1.0993842 -1.3908652 -389.22807 0 242800 -389.22807 -389.22807 -1.1713351 -1.1119184 -1.8800346 -0.52205221 -389.22807 0 242900 -389.22807 -389.22807 -0.76404271 -0.61146689 -1.325938 -0.35472321 -389.22807 0 243000 -389.22807 -389.22807 -0.09031645 -0.20436563 -0.034343404 -0.032240312 -389.22807 0 243100 -389.22807 -389.22807 -0.019461999 0.055498149 -0.024260991 -0.089623155 -389.22807 0 243200 -389.22807 -389.22807 -0.090153777 -0.10719027 -0.0139373 -0.14933376 -389.22807 0 243300 -389.22807 -389.22807 0.00026538319 0.0015135514 -0.00038662252 -0.00033077933 -389.22807 0 243400 -389.22807 -389.22807 -4.7498165e-06 -3.4124147e-05 -7.4660304e-05 9.4535001e-05 -389.22807 0 243413 -389.22807 -389.22807 6.6493022e-05 0.00037361927 -7.1337015e-05 -0.00010280319 -389.22807 0 Loop time of 1.22747 on 1 procs for 859 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 = -389.227810037 -389.228068151 -389.228068151 Force two-norm initial, final = 0.25335 4.79904e-07 Force max component initial, final = 0.202426 4.43898e-07 Final line search alpha, max atom move = 1 4.43898e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 88.29 Neigh | 0.0097742 | 0.0097742 | 0.0097742 | 0.0 | 0.80 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 1.55 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1139 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243413 -389.21725 -389.21725 55.919879 41.815303 0.58079251 125.36354 -389.21725 0 243500 -389.21734 -389.21734 -2.5985619 0.056434572 -3.8003632 -4.0517571 -389.21734 0 243600 -389.21734 -389.21734 -1.1065586 -2.1588291 0.35807266 -1.5189195 -389.21734 0 243700 -389.21734 -389.21734 -0.79608111 -0.7809407 -1.5790367 -0.028265919 -389.21734 0 243800 -389.21734 -389.21734 -0.073585432 -0.063182742 -0.097631606 -0.059941949 -389.21734 0 243900 -389.21734 -389.21734 0.007801451 0.047719502 0.0075438098 -0.031858959 -389.21734 0 244000 -389.21734 -389.21734 0.00012374742 -0.00051223194 6.3323445e-05 0.00082015074 -389.21734 0 244100 -389.21734 -389.21734 -9.2423493e-05 -9.5734693e-05 -9.8356747e-05 -8.3179038e-05 -389.21734 0 244200 -389.21734 -389.21734 5.0265946e-08 7.7590504e-08 2.7488049e-08 4.5719284e-08 -389.21734 0 244300 -389.21734 -389.21734 -2.9869926e-09 7.1494543e-09 -8.0620624e-09 -8.0483697e-09 -389.21734 0 244309 -389.21734 -389.21734 -6.3583618e-09 -4.0558766e-09 -2.7793317e-09 -1.2239877e-08 -389.21734 0 Loop time of 1.26544 on 1 procs for 896 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217252345 -389.21734382 -389.21734382 Force two-norm initial, final = 0.158445 1.69668e-11 Force max component initial, final = 0.148964 1.45435e-11 Final line search alpha, max atom move = 1 1.45435e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 80.55 Neigh | 0.060321 | 0.060321 | 0.060321 | 0.0 | 4.77 Comm | 0.043062 | 0.043062 | 0.043062 | 0.0 | 3.40 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1417 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244309 -389.21248 -389.21248 -24.297339 -118.06527 -24.391663 69.564912 -389.21248 0 244400 -389.21253 -389.21253 -1.3250839 -0.47821533 -2.9668055 -0.53023104 -389.21253 0 244500 -389.21253 -389.21253 -0.08638735 -0.042845236 -0.17014 -0.046176814 -389.21253 0 244600 -389.21253 -389.21253 -0.13652735 -0.14912508 -0.22503736 -0.035419606 -389.21253 0 244700 -389.21253 -389.21253 -0.23865584 -0.25231681 -0.27575114 -0.18789957 -389.21253 0 244800 -389.21253 -389.21253 -0.00026847502 -0.00017656405 1.6650463e-06 -0.00063052604 -389.21253 0 244900 -389.21253 -389.21253 2.057546e-06 1.4749567e-06 -5.451948e-07 5.2428761e-06 -389.21253 0 245000 -389.21253 -389.21253 1.3919631e-07 2.5987523e-07 1.4604292e-08 1.4310941e-07 -389.21253 0 245100 -389.21253 -389.21253 1.3848656e-09 3.5584643e-09 -4.3098866e-09 4.9060192e-09 -389.21253 0 245173 -389.21253 -389.21253 9.82556e-10 6.7364533e-10 -6.8290926e-10 2.9569319e-09 -389.21253 0 Loop time of 1.13412 on 1 procs for 864 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212475548 -389.212525925 -389.212525925 Force two-norm initial, final = 0.166485 4.80699e-12 Force max component initial, final = 0.140303 3.51333e-12 Final line search alpha, max atom move = 1 3.51333e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96562 | 0.96562 | 0.96562 | 0.0 | 85.14 Neigh | 0.0065041 | 0.0065041 | 0.0065041 | 0.0 | 0.57 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 3.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.1256 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 245173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245173 -389.21801 -389.21801 -1.1364767 -51.615901 -16.19578 64.40225 -389.21801 0 245200 -389.21808 -389.21808 -0.99690099 -0.24645597 -2.1892064 -0.55504061 -389.21808 0 245300 -389.21809 -389.21809 -0.26388922 -0.16119497 -0.26275603 -0.36771667 -389.21809 0 245400 -389.21809 -389.21809 0.074802786 0.064170762 0.094549918 0.065687676 -389.21809 0 245500 -389.21809 -389.21809 0.018652072 0.014365426 0.0011383813 0.040452408 -389.21809 0 245600 -389.21809 -389.21809 2.0555661e-07 5.6336298e-05 -1.2357306e-05 -4.3362323e-05 -389.21809 0 245700 -389.21809 -389.21809 2.2426178e-06 4.3968389e-06 5.4795908e-07 1.7830554e-06 -389.21809 0 245800 -389.21809 -389.21809 -4.723996e-08 3.7246249e-08 -7.6920271e-08 -1.0204586e-07 -389.21809 0 245832 -389.21809 -389.21809 -5.5624327e-09 -6.9979241e-09 -5.1365269e-09 -4.5528471e-09 -389.21809 0 Loop time of 0.844128 on 1 procs for 659 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 = -389.218005212 -389.218086222 -389.218086222 Force two-norm initial, final = 0.105648 1.47613e-11 Force max component initial, final = 0.0765307 8.31656e-12 Final line search alpha, max atom move = 1 8.31656e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74541 | 0.74541 | 0.74541 | 0.0 | 88.31 Neigh | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.20 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 1.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.07 Other | | 0.08255 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 245832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245832 -389.23341 -389.23341 -13.263894 -51.90456 -29.449494 41.562371 -389.23341 0 245900 -389.23357 -389.23357 -0.41192895 -0.39034722 -0.48830229 -0.35713735 -389.23357 0 246000 -389.23357 -389.23357 0.15127237 -0.19933028 0.30070148 0.3524459 -389.23357 0 246100 -389.23357 -389.23357 -0.14205485 -0.29101266 0.059054259 -0.19420614 -389.23357 0 246200 -389.23357 -389.23357 0.14029097 0.17294401 0.41157731 -0.1636484 -389.23357 0 246300 -389.23357 -389.23357 -0.0039602887 -0.049581674 0.048940977 -0.011240169 -389.23357 0 246400 -389.23357 -389.23357 -0.019349666 -0.019653208 -0.022451236 -0.015944555 -389.23357 0 246500 -389.23357 -389.23357 -0.00037342684 0.0010399136 0.00077993413 -0.0029401283 -389.23357 0 246600 -389.23357 -389.23357 -9.7073654e-05 -9.6351909e-05 -9.8228483e-05 -9.6640571e-05 -389.23357 0 246666 -389.23357 -389.23357 -4.5453561e-07 -6.0789524e-07 -3.5523489e-07 -4.004767e-07 -389.23357 0 Loop time of 1.13576 on 1 procs for 834 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233407822 -389.23356791 -389.23356791 Force two-norm initial, final = 0.101092 9.75351e-10 Force max component initial, final = 0.0616798 7.22435e-10 Final line search alpha, max atom move = 1 7.22435e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 88.23 Neigh | 0.0060966 | 0.0060966 | 0.0060966 | 0.0 | 0.54 Comm | 0.034209 | 0.034209 | 0.034209 | 0.0 | 3.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.07 Other | | 0.09247 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 246666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246666 -389.26079 -389.26079 25.629005 39.483192 -25.552934 62.956757 -389.26079 0 246700 -389.26097 -389.26097 -0.76537793 -4.4997724 5.4826698 -3.2790312 -389.26097 0 246800 -389.26098 -389.26098 0.45123539 0.45209103 0.60752152 0.29409362 -389.26098 0 246900 -389.26098 -389.26098 -0.016584684 -0.073749793 0.29527226 -0.27127652 -389.26098 0 247000 -389.26098 -389.26098 -0.035861003 0.061418095 -0.037632386 -0.13136872 -389.26098 0 247100 -389.26098 -389.26098 0.079551065 0.087939837 0.072963829 0.07774953 -389.26098 0 247200 -389.26098 -389.26098 0.0066572106 0.012985587 0.0017393834 0.0052466612 -389.26098 0 247300 -389.26098 -389.26098 0.0051538343 0.0063125848 0.0044700168 0.0046789014 -389.26098 0 247400 -389.26098 -389.26098 2.3251261e-05 -0.00022739399 -0.00010934166 0.00040648944 -389.26098 0 247473 -389.26098 -389.26098 -8.4158405e-07 -2.7752433e-06 1.5914702e-06 -1.340979e-06 -389.26098 0 Loop time of 1.3203 on 1 procs for 807 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260793052 -389.260978074 -389.260978074 Force two-norm initial, final = 0.108758 5.31579e-09 Force max component initial, final = 0.0748124 3.29795e-09 Final line search alpha, max atom move = 1 3.29795e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 84.35 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 1.13 Comm | 0.06309 | 0.06309 | 0.06309 | 0.0 | 4.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1277 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247473 -389.29718 -389.29718 72.806232 124.42885 -10.051887 104.04173 -389.29718 0 247500 -389.2974 -389.2974 -0.77944153 -1.8125066 0.64811635 -1.1739343 -389.2974 0 247600 -389.29741 -389.29741 0.71420771 0.62513162 0.85856748 0.65892403 -389.29741 0 247700 -389.29741 -389.29741 0.15507211 0.022316858 0.282196 0.16070346 -389.29741 0 247800 -389.29741 -389.29741 0.19212063 0.22967625 0.30906311 0.037622537 -389.29741 0 247900 -389.29741 -389.29741 -0.0082690632 -0.0070066641 -0.0086713329 -0.0091291924 -389.29741 0 247994 -389.29741 -389.29741 -0.00011009737 -8.8728229e-05 8.5709022e-05 -0.00032727291 -389.29741 0 Loop time of 0.778449 on 1 procs for 521 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297181611 -389.297409837 -389.297409837 Force two-norm initial, final = 0.201569 8.09856e-07 Force max component initial, final = 0.147866 3.88916e-07 Final line search alpha, max atom move = 1 3.88916e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69392 | 0.69392 | 0.69392 | 0.0 | 89.14 Neigh | 0.0074294 | 0.0074294 | 0.0074294 | 0.0 | 0.95 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 1.50 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.06482 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247994 -389.33742 -389.33742 15.124151 92.76452 -23.142665 -24.249403 -389.33742 0 248000 -389.33773 -389.33773 9.624445 10.964289 7.4627859 10.44626 -389.33773 0 248100 -389.33774 -389.33774 -0.027487554 -0.035938546 -0.026933812 -0.019590303 -389.33774 0 248200 -389.33774 -389.33774 -0.0033968566 -0.01148097 0.019484716 -0.018194316 -389.33774 0 248232 -389.33774 -389.33774 -0.010281351 -0.010801588 -0.0011331342 -0.018909331 -389.33774 0 Loop time of 0.528409 on 1 procs for 238 steps with 116 atoms 31.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337422744 -389.33774486 -389.33774486 Force two-norm initial, final = 0.136952 2.64166e-05 Force max component initial, final = 0.110248 2.24743e-05 Final line search alpha, max atom move = 1 2.24743e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3948 | 0.3948 | 0.3948 | 0.0 | 74.72 Neigh | 0.040369 | 0.040369 | 0.040369 | 0.0 | 7.64 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 3.08 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.05 Other | | 0.07663 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 248232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248232 -389.37584 -389.37584 -126.61365 -34.840147 -47.797695 -297.20312 -389.37584 0 248300 -389.37707 -389.37707 10.719607 16.770196 8.9562092 6.4324153 -389.37707 0 248400 -389.37711 -389.37711 1.0419811 1.6417682 1.1064148 0.37776037 -389.37711 0 248500 -389.37711 -389.37711 0.028276378 0.4406079 0.900204 -1.2559828 -389.37711 0 248600 -389.37711 -389.37711 0.0055807692 0.028682168 -0.014090048 0.0021501875 -389.37711 0 248700 -389.37711 -389.37711 -1.6736149e-06 0.00016668691 -3.2772777e-07 -0.00017138002 -389.37711 0 248799 -389.37711 -389.37711 1.5885179e-07 -2.3136561e-06 3.2624537e-06 -4.7224214e-07 -389.37711 0 Loop time of 0.593308 on 1 procs for 567 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 = -389.375835084 -389.377112067 -389.377112067 Force two-norm initial, final = 0.372649 5.50493e-09 Force max component initial, final = 0.353222 3.87606e-09 Final line search alpha, max atom move = 1 3.87606e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48522 | 0.48522 | 0.48522 | 0.0 | 81.78 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 5.12 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 2.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.06074 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 248799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248799 -389.41143 -389.41143 -121.14936 -47.044903 -46.413209 -269.98997 -389.41143 0 248800 -389.41146 -389.41146 55.718737 100.29271 101.55244 -34.688935 -389.41146 0 248900 -389.41245 -389.41245 3.4126754 3.1124063 3.1280079 3.997612 -389.41245 0 249000 -389.41245 -389.41245 0.2355349 -0.065113785 0.56279687 0.20892161 -389.41245 0 249100 -389.41245 -389.41245 -0.049737141 -0.021339896 -0.098302267 -0.02956926 -389.41245 0 249194 -389.41245 -389.41245 -0.041271468 -0.11808627 -0.041481683 0.035753544 -389.41245 0 Loop time of 0.697667 on 1 procs for 395 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411432137 -389.412454862 -389.412454862 Force two-norm initial, final = 0.341253 0.000154893 Force max component initial, final = 0.320801 0.000140272 Final line search alpha, max atom move = 1 0.000140272 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55338 | 0.55338 | 0.55338 | 0.0 | 79.32 Neigh | 0.054175 | 0.054175 | 0.054175 | 0.0 | 7.77 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 1.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.07705 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249194 -389.43521 -389.43521 -55.783883 -28.650269 -37.228963 -101.47242 -389.43521 0 249200 -389.43539 -389.43539 -32.233436 -40.987614 -37.151165 -18.561529 -389.43539 0 249300 -389.43548 -389.43548 -4.1334644 -2.8706424 -5.7580707 -3.7716802 -389.43548 0 249400 -389.43548 -389.43548 -0.83052343 -0.85547347 -1.2896911 -0.34640571 -389.43548 0 249500 -389.43548 -389.43548 -0.90914563 -0.94424129 -1.3663009 -0.41689471 -389.43548 0 249600 -389.43548 -389.43548 -0.14331166 1.0495466 -0.28568076 -1.1938008 -389.43548 0 249700 -389.43548 -389.43548 -0.0028335278 -0.0016698462 -0.0030528179 -0.0037779193 -389.43548 0 249800 -389.43548 -389.43548 0.00020164212 0.00044804531 0.00018150209 -2.462103e-05 -389.43548 0 249900 -389.43548 -389.43548 -2.1016864e-05 -2.2404149e-05 -2.150701e-05 -1.9139433e-05 -389.43548 0 250000 -389.43548 -389.43548 -4.1257327e-08 4.7659031e-09 -4.0703582e-09 -1.2446753e-07 -389.43548 0 250100 -389.43548 -389.43548 2.2650436e-09 4.4961741e-09 9.8472629e-09 -7.548306e-09 -389.43548 0 250156 -389.43548 -389.43548 4.6217519e-09 9.8996808e-09 -2.8313727e-09 6.7969477e-09 -389.43548 0 Loop time of 1.96781 on 1 procs for 962 steps with 116 atoms 34.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435205492 -389.435480716 -389.435480716 Force two-norm initial, final = 0.142289 1.59302e-11 Force max component initial, final = 0.120543 1.17587e-11 Final line search alpha, max atom move = 1 1.17587e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7017 | 1.7017 | 1.7017 | 0.0 | 86.48 Neigh | 0.056363 | 0.056363 | 0.056363 | 0.0 | 2.86 Comm | 0.08051 | 0.08051 | 0.08051 | 0.0 | 4.09 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.128 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 250156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250156 -389.44028 -389.44028 -54.89512 -51.510341 -44.46376 -68.711259 -389.44028 0 250200 -389.44036 -389.44036 -1.0057657 -0.6852787 -5.2204743 2.8884559 -389.44036 0 250300 -389.44037 -389.44037 -0.16510381 -0.40097092 -0.41651236 0.32217185 -389.44037 0 250400 -389.44037 -389.44037 0.0002496166 0.0023561735 -0.0074266501 0.0058193264 -389.44037 0 250413 -389.44037 -389.44037 -0.0056998765 0.0081756818 -0.005579537 -0.019695774 -389.44037 0 Loop time of 0.374437 on 1 procs for 257 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 = -389.440280637 -389.440366702 -389.440366702 Force two-norm initial, final = 0.11684 2.66236e-05 Force max component initial, final = 0.0816162 2.33947e-05 Final line search alpha, max atom move = 1 2.33947e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29717 | 0.29717 | 0.29717 | 0.0 | 79.36 Neigh | 0.01504 | 0.01504 | 0.01504 | 0.0 | 4.02 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 5.65 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.07 Other | | 0.04077 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 250413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250413 -389.42348 -389.42348 -93.296002 -111.82734 -39.361095 -128.69957 -389.42348 0 250500 -389.42357 -389.42357 -1.8787419 -2.3551104 -2.0048785 -1.2762367 -389.42357 0 250600 -389.42357 -389.42357 -0.0047348576 -0.17259506 0.45390587 -0.29551538 -389.42357 0 250700 -389.42357 -389.42357 -0.032146088 0.42636832 -0.11208765 -0.41071893 -389.42357 0 250800 -389.42357 -389.42357 0.01046745 0.023971838 -0.16212081 0.16955132 -389.42357 0 250900 -389.42357 -389.42357 0.0049028931 0.0041361329 0.0064087941 0.0041637523 -389.42357 0 250944 -389.42357 -389.42357 0.00038261046 0.0004263098 0.00040555736 0.00031596424 -389.42357 0 Loop time of 0.816266 on 1 procs for 531 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423476506 -389.423566565 -389.423566565 Force two-norm initial, final = 0.208747 8.03575e-07 Force max component initial, final = 0.152854 5.06288e-07 Final line search alpha, max atom move = 1 5.06288e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70985 | 0.70985 | 0.70985 | 0.0 | 86.96 Neigh | 0.033366 | 0.033366 | 0.033366 | 0.0 | 4.09 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 1.54 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.05985 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 250944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250944 -389.37625 -389.37625 27.461592 -24.929704 1.9591789 105.3553 -389.37625 0 251000 -389.37708 -389.37708 9.48881 1.0262156 4.8025945 22.63762 -389.37708 0 251100 -389.37709 -389.37709 0.10552024 -0.12565229 0.20066957 0.24154345 -389.37709 0 251200 -389.37709 -389.37709 0.0077763634 -0.090672884 0.20350362 -0.089501649 -389.37709 0 251300 -389.37709 -389.37709 4.2311031e-05 -0.0012337366 0.00041166249 0.00094900723 -389.37709 0 251400 -389.37709 -389.37709 0.0002726757 0.00026530178 0.00029322258 0.00025950275 -389.37709 0 251500 -389.37709 -389.37709 3.9808509e-06 9.5005391e-06 1.8478545e-06 5.9415911e-07 -389.37709 0 251600 -389.37709 -389.37709 9.669907e-10 2.5126066e-07 -3.4333729e-07 9.4977601e-08 -389.37709 0 251700 -389.37709 -389.37709 1.5511913e-09 -5.9014906e-09 2.2526592e-09 8.3024052e-09 -389.37709 0 Loop time of 1.21821 on 1 procs for 756 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 = -389.376249198 -389.377086682 -389.377086682 Force two-norm initial, final = 0.174555 1.48736e-11 Force max component initial, final = 0.125113 9.85894e-12 Final line search alpha, max atom move = 1 9.85894e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9756 | 0.9756 | 0.9756 | 0.0 | 80.09 Neigh | 0.059188 | 0.059188 | 0.059188 | 0.0 | 4.86 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 4.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.1313 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 251700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251700 -389.29981 -389.29981 198.66367 116.0703 58.823937 421.09678 -389.29981 0 251800 -389.30312 -389.30312 2.3584833 2.0606611 2.5159743 2.4988146 -389.30312 0 251900 -389.30313 -389.30313 -0.9138805 -0.076671449 -2.3231079 -0.34186214 -389.30313 0 252000 -389.30313 -389.30313 -0.61723658 -0.12553945 -0.28068395 -1.4454863 -389.30313 0 252100 -389.30313 -389.30313 0.03930281 0.11286046 -0.070345952 0.07539392 -389.30313 0 252200 -389.30313 -389.30313 0.13450294 0.16903569 0.11956756 0.11490558 -389.30313 0 252300 -389.30313 -389.30313 0.042695934 0.066577466 0.049903578 0.011606757 -389.30313 0 252400 -389.30313 -389.30313 0.024359979 0.036069122 0.01758198 0.019428834 -389.30313 0 252500 -389.30313 -389.30313 0.0087835542 0.0091709826 0.0080859466 0.0090937334 -389.30313 0 252596 -389.30313 -389.30313 1.0003743e-05 3.5447217e-05 -6.5436611e-06 1.1076727e-06 -389.30313 0 Loop time of 1.47096 on 1 procs for 896 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299813045 -389.303130883 -389.303130883 Force two-norm initial, final = 0.568211 6.36054e-08 Force max component initial, final = 0.500088 4.21116e-08 Final line search alpha, max atom move = 1 4.21116e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 84.94 Neigh | 0.062731 | 0.062731 | 0.062731 | 0.0 | 4.26 Comm | 0.057926 | 0.057926 | 0.057926 | 0.0 | 3.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.06 Other | | 0.09972 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 252596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252596 -389.20353 -389.20353 298.02644 172.86451 77.46453 643.75027 -389.20353 0 252600 -389.20527 -389.20527 -201.65825 -460.50601 -672.48421 528.01547 -389.20527 0 252700 -389.20945 -389.20945 9.8174089 33.52366 -9.5303378 5.4589039 -389.20945 0 252800 -389.20948 -389.20948 0.7201549 0.64661635 0.60733851 0.90650983 -389.20948 0 252900 -389.20948 -389.20948 0.56216698 0.48595603 0.53027018 0.67027471 -389.20948 0 253000 -389.20948 -389.20948 0.40351773 0.2452854 0.47300792 0.49225987 -389.20948 0 253100 -389.20948 -389.20948 0.0053441862 0.054939109 0.0030463003 -0.041952851 -389.20948 0 253200 -389.20948 -389.20948 0.00036502385 0.00092496223 1.3779245e-05 0.00015633007 -389.20948 0 253300 -389.20948 -389.20948 3.6230212e-06 -5.4890099e-05 -5.2605358e-05 0.00011836452 -389.20948 0 253313 -389.20948 -389.20948 -0.0017371407 -0.0019288497 -0.0019652761 -0.0013172962 -389.20948 0 Loop time of 0.907359 on 1 procs for 717 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 = -389.203530059 -389.209478446 -389.209478446 Force two-norm initial, final = 0.848111 3.63182e-06 Force max component initial, final = 0.764709 2.33531e-06 Final line search alpha, max atom move = 1 2.33531e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75811 | 0.75811 | 0.75811 | 0.0 | 83.55 Neigh | 0.042973 | 0.042973 | 0.042973 | 0.0 | 4.74 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 3.58 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.07291 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 253313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253313 -389.09329 -389.09329 324.51033 131.06701 70.79238 771.67161 -389.09329 0 253400 -389.10107 -389.10107 -8.0584503 -4.1518589 -11.363043 -8.6604491 -389.10107 0 253500 -389.10117 -389.10117 0.62078356 0.74206826 0.57309659 0.54718583 -389.10117 0 253600 -389.10117 -389.10117 -0.1412862 0.38165056 -0.55704547 -0.2484637 -389.10117 0 253700 -389.10117 -389.10117 0.0010770716 0.00033015144 0.0086436125 -0.0057425492 -389.10117 0 253764 -389.10117 -389.10117 -0.021625188 -0.022109901 -0.026573366 -0.016192296 -389.10117 0 Loop time of 0.391364 on 1 procs for 451 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 = -389.093294055 -389.101167383 -389.101167383 Force two-norm initial, final = 0.987955 4.54219e-05 Force max component initial, final = 0.917028 3.15916e-05 Final line search alpha, max atom move = 1 3.15916e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28717 | 0.28717 | 0.28717 | 0.0 | 73.38 Neigh | 0.043451 | 0.043451 | 0.043451 | 0.0 | 11.10 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 3.55 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.11 Other | | 0.04632 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 115 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 : 253764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253764 -388.97727 -388.97727 415.47814 213.3867 143.19696 889.85076 -388.97727 0 253800 -388.98681 -388.98681 -154.39444 -160.03456 -236.36389 -66.78488 -388.98681 0 253900 -388.98772 -388.98772 1.4046508 1.6268892 -0.76326556 3.3503287 -388.98772 0 254000 -388.9878 -388.9878 -2.9476429 -4.1610105 -4.1196118 -0.56230627 -388.9878 0 254100 -388.9878 -388.9878 -1.1448958 -0.78333347 -0.90530874 -1.7460453 -388.9878 0 254200 -388.9878 -388.9878 0.012371237 -0.016810604 0.023051348 0.030872966 -388.9878 0 254264 -388.9878 -388.9878 0.005451861 -0.0036723402 0.0089105785 0.011117345 -388.9878 0 Loop time of 0.501295 on 1 procs for 500 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 = -388.977271557 -388.987803609 -388.987803609 Force two-norm initial, final = 1.15453 2.72479e-05 Force max component initial, final = 1.05798 1.32168e-05 Final line search alpha, max atom move = 1 1.32168e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37935 | 0.37935 | 0.37935 | 0.0 | 75.67 Neigh | 0.059533 | 0.059533 | 0.059533 | 0.0 | 11.88 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 3.07 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04642 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 118 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 : 254264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254264 -388.87086 -388.87086 526.1455 343.20531 247.52832 987.70288 -388.87086 0 254300 -388.8824 -388.8824 -21.871633 -20.195167 -21.949046 -23.470685 -388.8824 0 254400 -388.88329 -388.88329 3.1519747 2.4625759 3.4699142 3.5234338 -388.88329 0 254500 -388.88332 -388.88332 -1.0426556 -0.068427969 -0.67832637 -2.3812125 -388.88332 0 254600 -388.88332 -388.88332 -0.30245231 -0.32445879 -0.27196497 -0.31093318 -388.88332 0 254700 -388.88332 -388.88332 -0.0089918868 0.013653483 -0.12168335 0.081054204 -388.88332 0 254800 -388.88332 -388.88332 0.001931292 -0.021516596 0.017675428 0.0096350443 -388.88332 0 254900 -388.88332 -388.88332 0.0014020434 0.00125703 0.0016440568 0.0013050435 -388.88332 0 255000 -388.88332 -388.88332 -1.1351673e-07 3.5634312e-07 -2.953089e-07 -4.0158442e-07 -388.88332 0 255100 -388.88332 -388.88332 -3.5099744e-07 -1.4758315e-07 -5.6008525e-07 -3.4532392e-07 -388.88332 0 255200 -388.88332 -388.88332 9.695721e-09 7.6588006e-09 9.2530906e-09 1.2175272e-08 -388.88332 0 255291 -388.88332 -388.88332 -2.0029316e-09 -2.6134562e-09 -6.4898442e-09 3.0945055e-09 -388.88332 0 Loop time of 1.04448 on 1 procs for 1027 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870860034 -388.883324007 -388.883324007 Force two-norm initial, final = 1.32698 1.15286e-11 Force max component initial, final = 1.17521 7.72795e-12 Final line search alpha, max atom move = 1 7.72795e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 77.69 Neigh | 0.04911 | 0.04911 | 0.04911 | 0.0 | 4.70 Comm | 0.050787 | 0.050787 | 0.050787 | 0.0 | 4.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.10 Other | | 0.1319 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255291 -388.78369 -388.78369 420.27624 332.33193 132.86897 795.62782 -388.78369 0 255300 -388.78982 -388.78982 -122.25056 -185.97579 -350.64003 169.86414 -388.78982 0 255400 -388.79347 -388.79347 10.833972 2.6997462 37.494059 -7.6918911 -388.79347 0 255500 -388.79354 -388.79354 1.7076284 1.745529 1.3219073 2.055449 -388.79354 0 255600 -388.79354 -388.79354 0.46278592 2.2892543 -1.1524714 0.25157479 -388.79354 0 255700 -388.79354 -388.79354 0.011474791 0.00090147273 -0.010728884 0.044251783 -388.79354 0 255800 -388.79354 -388.79354 0.018677475 0.021022259 0.016263102 0.018747064 -388.79354 0 255900 -388.79354 -388.79354 0.00096636774 0.0010480794 0.00083444699 0.0010165769 -388.79354 0 255970 -388.79354 -388.79354 0.00019960443 0.00022490486 0.00015004932 0.00022385912 -388.79354 0 Loop time of 1.00074 on 1 procs for 679 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 = -388.783687518 -388.79353991 -388.79353991 Force two-norm initial, final = 1.08239 4.18604e-07 Force max component initial, final = 0.947531 2.68042e-07 Final line search alpha, max atom move = 1 2.68042e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77125 | 0.77125 | 0.77125 | 0.0 | 77.07 Neigh | 0.085049 | 0.085049 | 0.085049 | 0.0 | 8.50 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 1.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.07 Other | | 0.1253 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255970 -388.70967 -388.70967 362.65962 289.43371 115.05184 683.49333 -388.70967 0 256000 -388.71756 -388.71756 90.295717 68.288444 82.730653 119.86805 -388.71756 0 256100 -388.71871 -388.71871 2.48544 7.9834149 -7.9168009 7.3897062 -388.71871 0 256200 -388.71877 -388.71877 1.1498018 1.1893808 1.1503876 1.1096371 -388.71877 0 256300 -388.71877 -388.71877 0.27443699 0.55897911 -0.74974294 1.0140748 -388.71877 0 256400 -388.71877 -388.71877 -0.07811607 -0.084522003 -0.065758787 -0.084067418 -388.71877 0 256500 -388.71877 -388.71877 -2.7108287e-05 0.00079324535 -0.00076144423 -0.00011312598 -388.71877 0 256600 -388.71877 -388.71877 -5.07332e-06 -3.712233e-06 -2.752307e-06 -8.7554201e-06 -388.71877 0 256700 -388.71877 -388.71877 -6.9843873e-08 -3.525513e-08 9.9530697e-07 -1.1695835e-06 -388.71877 0 256747 -388.71877 -388.71877 5.240801e-07 5.1534413e-07 6.3704656e-07 4.198496e-07 -388.71877 0 Loop time of 1.20988 on 1 procs for 777 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.709673847 -388.718772845 -388.718772845 Force two-norm initial, final = 0.932229 1.10948e-09 Force max component initial, final = 0.814645 7.60035e-10 Final line search alpha, max atom move = 1 7.60035e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91256 | 0.91256 | 0.91256 | 0.0 | 75.43 Neigh | 0.10341 | 0.10341 | 0.10341 | 0.0 | 8.55 Comm | 0.076889 | 0.076889 | 0.076889 | 0.0 | 6.36 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.1161 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 116 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 : 256747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256747 -388.6544 -388.6544 314.02668 287.82092 106.72132 547.53781 -388.6544 0 256800 -388.66315 -388.66315 -66.319811 26.856039 -241.98967 16.1742 -388.66315 0 256900 -388.66406 -388.66406 -0.78068366 -2.5134228 0.16072197 0.010649885 -388.66406 0 257000 -388.66408 -388.66408 0.21971174 0.15518219 0.13801744 0.36593558 -388.66408 0 257100 -388.66409 -388.66409 1.9046276 1.5919819 1.575133 2.5467678 -388.66409 0 257200 -388.66409 -388.66409 -0.0024511187 0.0071772653 -0.013167828 -0.0013627932 -388.66409 0 257300 -388.66409 -388.66409 -0.00062282227 -0.00064528688 -0.00062872414 -0.0005944558 -388.66409 0 257400 -388.66409 -388.66409 5.3781002e-06 -6.6963031e-07 8.415033e-05 -6.7346399e-05 -388.66409 0 Loop time of 0.989281 on 1 procs for 653 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 = -388.654403576 -388.664085145 -388.664085145 Force two-norm initial, final = 0.779706 1.28833e-07 Force max component initial, final = 0.653172 1.00517e-07 Final line search alpha, max atom move = 1 1.00517e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84096 | 0.84096 | 0.84096 | 0.0 | 85.01 Neigh | 0.059016 | 0.059016 | 0.059016 | 0.0 | 5.97 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 3.71 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.05177 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257400 -388.62124 -388.62124 225.78515 268.5691 56.796062 351.99028 -388.62124 0 257500 -388.62693 -388.62693 -3.3363918 -3.4018278 -21.115426 14.508078 -388.62693 0 257600 -388.62708 -388.62708 0.84945416 1.0842235 1.2949438 0.16919523 -388.62708 0 257700 -388.62708 -388.62708 0.92779287 0.43102855 2.0379232 0.31442687 -388.62708 0 257800 -388.62708 -388.62708 -0.38988114 -0.47945059 -0.35749516 -0.33269766 -388.62708 0 257900 -388.62708 -388.62708 -0.053205592 -0.30109019 0.24427634 -0.10280293 -388.62708 0 258000 -388.62708 -388.62708 -0.041238167 -0.066957843 -0.040312103 -0.016444553 -388.62708 0 258100 -388.62708 -388.62708 -0.011117453 0.026862756 0.019782825 -0.079997939 -388.62708 0 258200 -388.62708 -388.62708 9.2058671e-05 0.0052124997 -0.0019299592 -0.0030063645 -388.62708 0 258300 -388.62708 -388.62708 0.00028006567 0.0002249578 0.00043588255 0.00017935667 -388.62708 0 258400 -388.62708 -388.62708 5.9006018e-08 1.0081185e-06 -2.2598754e-06 1.428775e-06 -388.62708 0 258411 -388.62708 -388.62708 -4.3290337e-07 6.0776985e-07 -2.4228337e-06 5.1635378e-07 -388.62708 0 Loop time of 1.07617 on 1 procs for 1011 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 = -388.621242669 -388.627083206 -388.627083206 Force two-norm initial, final = 0.556646 3.90942e-09 Force max component initial, final = 0.420351 2.89623e-09 Final line search alpha, max atom move = 1 2.89623e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80868 | 0.80868 | 0.80868 | 0.0 | 75.14 Neigh | 0.11653 | 0.11653 | 0.11653 | 0.0 | 10.83 Comm | 0.047474 | 0.047474 | 0.047474 | 0.0 | 4.41 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.10 Other | | 0.1022 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258411 -388.60146 -388.60146 264.21127 356.0501 3.9985272 432.58518 -388.60146 0 258500 -388.60822 -388.60822 1.3676066 3.7288835 4.3869417 -4.0130053 -388.60822 0 258600 -388.6086 -388.6086 -6.3090479 -2.5672765 -16.911454 0.5515872 -388.6086 0 258700 -388.60876 -388.60876 -0.39071736 -0.44119001 -0.67385599 -0.057106091 -388.60876 0 258800 -388.60877 -388.60877 -2.2068033 -2.3050861 -2.5591934 -1.7561302 -388.60877 0 258900 -388.60878 -388.60878 -0.28842272 -0.26506823 -0.31453085 -0.28566908 -388.60878 0 259000 -388.60878 -388.60878 -0.011908614 0.085564594 -0.028221699 -0.093068736 -388.60878 0 259100 -388.60878 -388.60878 -0.23172786 -0.21462185 -0.28098546 -0.19957629 -388.60878 0 259200 -388.60878 -388.60878 0.0015725654 0.0017379526 0.0017004676 0.001279276 -388.60878 0 259300 -388.60878 -388.60878 9.9246555e-05 0.00015704366 0.00013756524 3.1307666e-06 -388.60878 0 259400 -388.60878 -388.60878 2.5346222e-06 8.6833423e-06 -5.9188557e-06 4.8393801e-06 -388.60878 0 259500 -388.60878 -388.60878 5.0838313e-08 1.9783034e-08 1.6429522e-07 -3.1563317e-08 -388.60878 0 259600 -388.60878 -388.60878 -2.2541086e-07 -2.3620717e-07 -1.9787433e-07 -2.4215107e-07 -388.60878 0 259700 -388.60878 -388.60878 -5.1834044e-09 -4.0335703e-09 -2.8337339e-09 -8.6829091e-09 -388.60878 0 259790 -388.60878 -388.60878 -4.3726974e-09 -4.1492711e-09 -3.94671e-09 -5.0221112e-09 -388.60878 0 Loop time of 1.75916 on 1 procs for 1379 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 = -388.601457703 -388.608777124 -388.608777124 Force two-norm initial, final = 0.683907 1.24753e-11 Force max component initial, final = 0.516996 6.00074e-12 Final line search alpha, max atom move = 1 6.00074e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 78.88 Neigh | 0.057772 | 0.057772 | 0.057772 | 0.0 | 3.28 Comm | 0.088658 | 0.088658 | 0.088658 | 0.0 | 5.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.08 Other | | 0.2234 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259790 -388.60778 -388.60778 164.91844 150.49825 38.958421 305.29865 -388.60778 0 259800 -388.60944 -388.60944 -181.9785 -187.16948 -166.14506 -192.62097 -388.60944 0 259900 -388.61605 -388.61605 -4.8373106 22.507381 -51.22908 14.209767 -388.61605 0 260000 -388.61636 -388.61636 -3.443303 -1.5697397 -5.3033422 -3.456827 -388.61636 0 260100 -388.61637 -388.61637 -0.75374044 -0.57898171 -0.92270694 -0.75953265 -388.61637 0 260200 -388.61637 -388.61637 0.59274381 -0.047478356 0.34993481 1.475775 -388.61637 0 260300 -388.61637 -388.61637 -0.1527149 -0.20311475 -0.046795044 -0.20823492 -388.61637 0 260400 -388.61637 -388.61637 0.072746332 0.078942668 0.073760349 0.065535979 -388.61637 0 260500 -388.61637 -388.61637 9.8105952e-05 0.00053630113 0.00033191099 -0.00057389426 -388.61637 0 260582 -388.61637 -388.61637 3.6008674e-05 0.00080024213 -0.00036772272 -0.00032449338 -388.61637 0 Loop time of 0.768807 on 1 procs for 792 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 = -388.607780333 -388.616373829 -388.616373829 Force two-norm initial, final = 0.417383 1.13473e-06 Force max component initial, final = 0.365505 9.59599e-07 Final line search alpha, max atom move = 1 9.59599e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58807 | 0.58807 | 0.58807 | 0.0 | 76.49 Neigh | 0.076489 | 0.076489 | 0.076489 | 0.0 | 9.95 Comm | 0.041164 | 0.041164 | 0.041164 | 0.0 | 5.35 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.11 Other | | 0.0621 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260582 -388.61931 -388.61931 84.161002 75.386252 65.544981 111.55177 -388.61931 0 260600 -388.61955 -388.61955 4.2190371 6.2190491 6.4779683 -0.039905968 -388.61955 0 260700 -388.61966 -388.61966 -1.5900143 0.56261504 -3.152121 -2.1805368 -388.61966 0 260800 -388.61967 -388.61967 -0.87915727 0.015477115 -1.8667609 -0.78618804 -388.61967 0 260900 -388.61967 -388.61967 -1.4186611 -1.9651872 0.091617861 -2.382414 -388.61967 0 261000 -388.61967 -388.61967 0.0036066295 0.018816093 -0.10451657 0.096520365 -388.61967 0 261100 -388.61967 -388.61967 0.0029256901 0.0024918793 -0.0010078605 0.0072930516 -388.61967 0 261200 -388.61967 -388.61967 -5.7119879e-06 -7.9704099e-05 1.1024797e-05 5.1543338e-05 -388.61967 0 261222 -388.61967 -388.61967 -1.4530964e-05 -1.7445115e-05 -1.6710685e-05 -9.4370928e-06 -388.61967 0 Loop time of 0.44458 on 1 procs for 640 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 = -388.619311757 -388.619669579 -388.619669579 Force two-norm initial, final = 0.182338 5.03969e-08 Force max component initial, final = 0.133757 2.09231e-08 Final line search alpha, max atom move = 1 2.09231e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35737 | 0.35737 | 0.35737 | 0.0 | 80.38 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 4.02 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 3.48 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.43 Other | | 0.05184 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 261222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261222 -388.61847 -388.61847 -40.889869 -33.261087 -40.690629 -48.717892 -388.61847 0 261300 -388.61853 -388.61853 -2.1394946 -2.1709281 -3.1212607 -1.1262952 -388.61853 0 261400 -388.61853 -388.61853 -0.3389328 -0.73452329 0.077728983 -0.3600041 -388.61853 0 261500 -388.61853 -388.61853 -0.0001519947 -0.00042457801 -0.0038653816 0.0038339756 -388.61853 0 261600 -388.61853 -388.61853 5.2387598e-05 -0.00079718488 0.00074011178 0.00021423589 -388.61853 0 261700 -388.61853 -388.61853 -2.476012e-05 -3.0802021e-05 -1.7876785e-05 -2.5601553e-05 -388.61853 0 261747 -388.61853 -388.61853 4.6445476e-09 3.9265169e-09 1.0656648e-08 -6.4952242e-10 -388.61853 0 Loop time of 0.585792 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 = -388.618472566 -388.618533281 -388.618533281 Force two-norm initial, final = 0.0870334 2.30832e-11 Force max component initial, final = 0.0584326 1.27806e-11 Final line search alpha, max atom move = 1 1.27806e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49543 | 0.49543 | 0.49543 | 0.0 | 84.57 Neigh | 0.0072651 | 0.0072651 | 0.0072651 | 0.0 | 1.24 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 2.22 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.06948 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261747 -388.61222 -388.61222 -161.5282 -126.24704 -114.03697 -244.30059 -388.61222 0 261800 -388.61438 -388.61438 43.063836 37.627027 70.677843 20.886637 -388.61438 0 261900 -388.61576 -388.61576 -0.80367435 -9.0937942 0.41450247 6.2682687 -388.61576 0 262000 -388.6158 -388.6158 1.3069598 1.3327222 1.2799184 1.3082388 -388.6158 0 262100 -388.6158 -388.6158 -0.89881998 -1.1954001 -0.86592688 -0.63513299 -388.6158 0 262200 -388.6158 -388.6158 0.17033767 0.091281315 0.2787158 0.1410159 -388.6158 0 262300 -388.6158 -388.6158 0.058672677 0.073754263 0.072979125 0.029284645 -388.6158 0 262400 -388.6158 -388.6158 0.04199367 0.092143543 0.0077465083 0.026090958 -388.6158 0 262500 -388.6158 -388.6158 0.0031373278 0.00016400269 -0.011480221 0.020728202 -388.6158 0 262600 -388.6158 -388.6158 0.0010100965 0.0019223867 0.0018608754 -0.00075297266 -388.6158 0 262700 -388.6158 -388.6158 -2.2730286e-05 -3.1456681e-05 -6.6650298e-06 -3.0069148e-05 -388.6158 0 262800 -388.6158 -388.6158 -1.2133972e-07 -7.2535103e-08 -1.0744552e-07 -1.8403853e-07 -388.6158 0 262900 -388.6158 -388.6158 3.2403308e-09 5.6909477e-09 1.0190703e-09 3.0109744e-09 -388.6158 0 262917 -388.6158 -388.6158 -4.6295715e-09 -6.4382622e-09 -5.3706628e-09 -2.0797895e-09 -388.6158 0 Loop time of 0.956327 on 1 procs for 1170 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 = -388.61221799 -388.615803912 -388.615803912 Force two-norm initial, final = 0.361429 1.60401e-11 Force max component initial, final = 0.292983 7.71168e-12 Final line search alpha, max atom move = 1 7.71168e-12 Iterations, force evaluations = 1170 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79205 | 0.79205 | 0.79205 | 0.0 | 82.82 Neigh | 0.039904 | 0.039904 | 0.039904 | 0.0 | 4.17 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 3.09 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.13 Other | | 0.09345 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 121 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262917 -388.61339 -388.61339 -263.01538 -282.58678 -99.797162 -406.66219 -388.61339 0 263000 -388.6186 -388.6186 -4.5002869 -6.5964748 -10.227772 3.3233858 -388.6186 0 263100 -388.61903 -388.61903 7.1063683 5.6370121 11.94002 3.7420726 -388.61903 0 263200 -388.61904 -388.61904 -0.22316041 0.02136162 -0.48110596 -0.2097369 -388.61904 0 263300 -388.61904 -388.61904 -0.43321454 -0.30829013 -0.46673495 -0.52461852 -388.61904 0 263400 -388.61904 -388.61904 -0.0011623098 -0.0035684816 0.003514322 -0.0034327698 -388.61904 0 263462 -388.61904 -388.61904 -0.00067362348 -0.0025008935 0.0013096208 -0.00082959775 -388.61904 0 Loop time of 0.768887 on 1 procs for 545 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 = -388.613385581 -388.619038057 -388.619038057 Force two-norm initial, final = 0.614093 4.11308e-06 Force max component initial, final = 0.487136 2.99324e-06 Final line search alpha, max atom move = 1 2.99324e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59947 | 0.59947 | 0.59947 | 0.0 | 77.97 Neigh | 0.076606 | 0.076606 | 0.076606 | 0.0 | 9.96 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 1.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.08 Other | | 0.07704 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 263462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263462 -388.63244 -388.63244 -334.48631 -406.76764 -78.319331 -518.37197 -388.63244 0 263500 -388.63993 -388.63993 28.208133 15.489009 -21.08164 90.217031 -388.63993 0 263600 -388.64217 -388.64217 3.5751902 -0.95342504 5.6462229 6.0327727 -388.64217 0 263700 -388.64225 -388.64225 -2.7107246 0.51119259 -5.6552586 -2.9881079 -388.64225 0 263800 -388.64226 -388.64226 0.51820609 0.60762422 0.51828021 0.42871384 -388.64226 0 263900 -388.64226 -388.64226 -0.26262815 -0.29542255 -0.21416888 -0.278293 -388.64226 0 264000 -388.64226 -388.64226 -0.11803296 -0.14194492 -0.11536149 -0.096792471 -388.64226 0 264100 -388.64226 -388.64226 -6.0900178e-05 0.00061457462 -0.00074372204 -5.3553111e-05 -388.64226 0 264200 -388.64226 -388.64226 1.1228915e-06 5.0016178e-06 9.9789915e-06 -1.1611935e-05 -388.64226 0 264300 -388.64226 -388.64226 -2.446256e-09 2.4652595e-09 7.7881857e-09 -1.7592213e-08 -388.64226 0 264400 -388.64226 -388.64226 -6.5841081e-09 -3.1400786e-09 -1.0183033e-08 -6.4292131e-09 -388.64226 0 264500 -388.64226 -388.64226 -1.1896469e-08 -9.9479472e-09 -1.1995894e-08 -1.3745567e-08 -388.64226 0 264510 -388.64226 -388.64226 -8.2466087e-10 -2.7683433e-09 3.1691747e-09 -2.874814e-09 -388.64226 0 Loop time of 0.964062 on 1 procs for 1048 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 = -388.632440502 -388.642256958 -388.642256958 Force two-norm initial, final = 0.808238 1.11092e-11 Force max component initial, final = 0.620277 3.78588e-12 Final line search alpha, max atom move = 1 3.78588e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77972 | 0.77972 | 0.77972 | 0.0 | 80.88 Neigh | 0.06285 | 0.06285 | 0.06285 | 0.0 | 6.52 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 3.14 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.12 Other | | 0.08981 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264510 -388.67768 -388.67768 -322.96493 -280.43119 -88.200324 -600.26328 -388.67768 0 264600 -388.68779 -388.68779 -4.6238701 3.1376222 -18.226418 1.2171852 -388.68779 0 264700 -388.68813 -388.68813 0.20259175 0.93263378 4.5285292 -4.8533877 -388.68813 0 264800 -388.68814 -388.68814 -0.70113192 9.6795207e-05 -1.6177544 -0.48573817 -388.68814 0 264900 -388.68814 -388.68814 0.13917989 0.14986355 0.13562578 0.13205035 -388.68814 0 265000 -388.68814 -388.68814 -0.00017556185 -0.00068731314 -0.00038518119 0.00054580878 -388.68814 0 265054 -388.68814 -388.68814 -4.7215932e-06 -4.9463589e-05 -4.2614924e-06 3.9560302e-05 -388.68814 0 Loop time of 0.446628 on 1 procs for 544 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 = -388.677679402 -388.68813707 -388.68813707 Force two-norm initial, final = 0.818608 6.70343e-07 Force max component initial, final = 0.717299 1.6163e-07 Final line search alpha, max atom move = 1 1.6163e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35131 | 0.35131 | 0.35131 | 0.0 | 78.66 Neigh | 0.036131 | 0.036131 | 0.036131 | 0.0 | 8.09 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.04369 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 265054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265054 -388.74661 -388.74661 -254.13034 -248.28833 -114.69794 -399.40474 -388.74661 0 265100 -388.75462 -388.75462 6.9275925 -0.25662246 17.790637 3.248763 -388.75462 0 265200 -388.75547 -388.75547 -40.269948 -21.903373 -25.945761 -72.96071 -388.75547 0 265300 -388.75555 -388.75555 -0.22606086 -1.2842456 -0.75217077 1.3582338 -388.75555 0 265400 -388.75555 -388.75555 0.98663308 0.42389559 0.18570848 2.3502952 -388.75555 0 265500 -388.75556 -388.75556 -0.34235824 -0.39043069 -0.34940521 -0.28723882 -388.75556 0 265600 -388.75556 -388.75556 0.0059622879 -0.072562511 0.031881266 0.058568108 -388.75556 0 265700 -388.75556 -388.75556 0.0023789271 0.0027192203 0.0029186828 0.0014988783 -388.75556 0 265800 -388.75556 -388.75556 2.8953359e-05 -0.00061352356 -0.00016677369 0.00086715732 -388.75556 0 265900 -388.75556 -388.75556 -3.8340265e-08 -2.5912705e-08 -3.4125886e-08 -5.4982203e-08 -388.75556 0 266000 -388.75556 -388.75556 6.0609799e-08 2.5284785e-08 7.991332e-08 7.663129e-08 -388.75556 0 266043 -388.75556 -388.75556 -8.5146062e-09 -8.4419893e-09 -5.2396842e-09 -1.1862145e-08 -388.75556 0 Loop time of 1.23706 on 1 procs for 989 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 = -388.746614527 -388.75555556 -388.75555556 Force two-norm initial, final = 0.610476 2.39423e-11 Force max component initial, final = 0.476674 1.41589e-11 Final line search alpha, max atom move = 1 1.41589e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95991 | 0.95991 | 0.95991 | 0.0 | 77.60 Neigh | 0.09035 | 0.09035 | 0.09035 | 0.0 | 7.30 Comm | 0.079891 | 0.079891 | 0.079891 | 0.0 | 6.46 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.09 Other | | 0.1057 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266043 -388.8315 -388.8315 -290.37558 -254.21988 -122.97357 -493.93328 -388.8315 0 266100 -388.83888 -388.83888 26.005537 32.881912 24.684937 20.449763 -388.83888 0 266200 -388.83927 -388.83927 1.5683912 1.2889846 0.74917962 2.6670093 -388.83927 0 266300 -388.83927 -388.83927 0.63958035 -1.0373272 0.66945587 2.2866123 -388.83927 0 266400 -388.83927 -388.83927 -0.1920763 0.55663423 0.66924182 -1.8021049 -388.83927 0 266500 -388.83927 -388.83927 -0.0019411458 -0.070274293 0.027755454 0.036695401 -388.83927 0 266600 -388.83927 -388.83927 -0.0018678255 -0.0014747304 -0.0033647648 -0.0007639813 -388.83927 0 266624 -388.83927 -388.83927 -0.0029216404 -0.0014747052 -0.0061676678 -0.0011225483 -388.83927 0 Loop time of 0.629633 on 1 procs for 581 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 = -388.831497204 -388.839273203 -388.839273203 Force two-norm initial, final = 0.715375 8.03691e-06 Force max component initial, final = 0.588933 7.34809e-06 Final line search alpha, max atom move = 1 7.34809e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52532 | 0.52532 | 0.52532 | 0.0 | 83.43 Neigh | 0.033369 | 0.033369 | 0.033369 | 0.0 | 5.30 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 2.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.05565 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266624 -388.92733 -388.92733 -371.00469 -351.2415 -162.28499 -599.48757 -388.92733 0 266700 -388.93822 -388.93822 -31.749084 111.89349 -2.9721747 -204.16857 -388.93822 0 266800 -388.93865 -388.93865 -4.808098 -8.3095528 2.3913039 -8.5060453 -388.93865 0 266900 -388.93869 -388.93869 0.3970732 1.0902758 -0.21043363 0.31137741 -388.93869 0 267000 -388.93869 -388.93869 -1.2392007 -1.1365981 -1.3611523 -1.2198517 -388.93869 0 267100 -388.93869 -388.93869 -0.02591197 -0.1713274 0.12990791 -0.03631642 -388.93869 0 267200 -388.93869 -388.93869 -0.025542621 -0.030706658 -0.018609225 -0.027311979 -388.93869 0 267300 -388.93869 -388.93869 -0.012912894 -0.017093668 -0.0088633054 -0.012781707 -388.93869 0 267400 -388.93869 -388.93869 -0.00011074024 -8.5626345e-05 -0.00011639805 -0.00013019632 -388.93869 0 267500 -388.93869 -388.93869 -2.6415365e-06 -4.2263658e-06 -4.1981727e-06 4.9992895e-07 -388.93869 0 267600 -388.93869 -388.93869 1.427297e-09 -1.5867798e-09 -5.5413739e-10 6.4228083e-09 -388.93869 0 267644 -388.93869 -388.93869 -6.7674572e-10 2.4591071e-09 4.7699054e-10 -4.9663348e-09 -388.93869 0 Loop time of 0.716162 on 1 procs for 1020 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 = -388.927330047 -388.938689473 -388.938689473 Force two-norm initial, final = 0.891289 8.59031e-12 Force max component initial, final = 0.714257 5.91713e-12 Final line search alpha, max atom move = 1 5.91713e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55671 | 0.55671 | 0.55671 | 0.0 | 77.73 Neigh | 0.057992 | 0.057992 | 0.057992 | 0.0 | 8.10 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 3.60 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.13 Other | | 0.07463 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 163 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267644 -389.04862 -389.04862 -472.00271 -304.15408 -198.19513 -913.6589 -389.04862 0 267700 -389.06115 -389.06115 4.0492803 -27.643068 2.9901208 36.800788 -389.06115 0 267800 -389.06194 -389.06194 2.7001515 5.1141443 -0.21323742 3.1995474 -389.06194 0 267900 -389.06194 -389.06194 1.4398712 0.17527704 3.3512214 0.79311522 -389.06194 0 268000 -389.06194 -389.06194 6.7854953 8.7767021 3.7525842 7.8271994 -389.06194 0 268100 -389.06194 -389.06194 -0.017579517 -0.14389509 -0.044058292 0.13521483 -389.06194 0 268200 -389.06194 -389.06194 -0.00057331097 -0.0095682419 -0.018202416 0.026050725 -389.06194 0 268300 -389.06194 -389.06194 -7.3886775e-05 -0.0010051121 0.00080645899 -2.3007211e-05 -389.06194 0 268351 -389.06194 -389.06194 3.3283358e-05 3.3935147e-05 3.3584486e-05 3.233044e-05 -389.06194 0 Loop time of 0.517896 on 1 procs for 707 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 = -389.048617152 -389.061944944 -389.061944944 Force two-norm initial, final = 1.2125 1.00559e-07 Force max component initial, final = 1.08738 4.03444e-08 Final line search alpha, max atom move = 1 4.03444e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41033 | 0.41033 | 0.41033 | 0.0 | 79.23 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 6.23 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 4.86 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.13 Other | | 0.04931 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 268351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268351 -389.18132 -389.18132 -335.78674 -127.15868 -105.67538 -774.52618 -389.18132 0 268400 -389.18986 -389.18986 -32.926348 -69.350916 -36.605188 7.1770589 -389.18986 0 268500 -389.19035 -389.19035 -2.3403072 -2.5242332 0.0018971433 -4.4985857 -389.19035 0 268600 -389.19036 -389.19036 -0.16704811 0.025369676 -1.5423796 1.0158655 -389.19036 0 268700 -389.19036 -389.19036 0.27259764 0.31208213 0.1725179 0.33319287 -389.19036 0 268800 -389.19036 -389.19036 -0.15723004 -0.19591045 -0.15263932 -0.12314034 -389.19036 0 268900 -389.19036 -389.19036 0.0099919357 0.010187855 0.010053616 0.009734336 -389.19036 0 269000 -389.19036 -389.19036 2.271169e-05 0.0003624171 -1.9888148e-05 -0.00027439388 -389.19036 0 269100 -389.19036 -389.19036 -2.2081524e-07 -2.4796285e-07 -2.487156e-07 -1.6576728e-07 -389.19036 0 269200 -389.19036 -389.19036 2.9199045e-08 -2.5638374e-08 2.5160072e-08 8.8075438e-08 -389.19036 0 269300 -389.19036 -389.19036 6.684315e-09 1.1396415e-08 6.809611e-09 1.8469194e-09 -389.19036 0 Loop time of 1.0386 on 1 procs for 949 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181322925 -389.190360624 -389.190360624 Force two-norm initial, final = 0.98924 1.88525e-11 Force max component initial, final = 0.920922 1.35397e-11 Final line search alpha, max atom move = 1 1.35397e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82085 | 0.82085 | 0.82085 | 0.0 | 79.03 Neigh | 0.054877 | 0.054877 | 0.054877 | 0.0 | 5.28 Comm | 0.049637 | 0.049637 | 0.049637 | 0.0 | 4.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.1122 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269300 -389.30338 -389.30338 -243.97731 -48.41987 -52.978967 -630.53308 -389.30338 0 269400 -389.31004 -389.31004 4.63843 4.515718 8.1981535 1.2014186 -389.31004 0 269500 -389.31008 -389.31008 5.3571514 7.3608968 6.6399463 2.070611 -389.31008 0 269600 -389.31008 -389.31008 -0.60272001 -0.64504016 -1.1382141 -0.02490575 -389.31008 0 269700 -389.31008 -389.31008 -0.0031062673 0.02030429 -0.020651081 -0.0089720105 -389.31008 0 269800 -389.31008 -389.31008 -0.071620895 -0.062817194 -0.088404464 -0.063641026 -389.31008 0 269900 -389.31008 -389.31008 -0.035148592 -0.029842824 -0.037514063 -0.038088891 -389.31008 0 269967 -389.31008 -389.31008 0.00088721923 0.0021726173 0.00238338 -0.0018943396 -389.31008 0 Loop time of 0.474935 on 1 procs for 667 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 = -389.303382232 -389.310079668 -389.310079668 Force two-norm initial, final = 0.803114 9.55222e-06 Force max component initial, final = 0.749284 2.83113e-06 Final line search alpha, max atom move = 1 2.83113e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36962 | 0.36962 | 0.36962 | 0.0 | 77.83 Neigh | 0.037876 | 0.037876 | 0.037876 | 0.0 | 7.97 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 3.93 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04807 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269967 -389.40992 -389.40992 -247.49234 -111.1526 -102.78028 -528.54415 -389.40992 0 270000 -389.4149 -389.4149 -45.12096 -73.935657 -66.631482 5.2042589 -389.4149 0 270100 -389.41512 -389.41512 -2.4805313 -2.5321036 -2.6607803 -2.24871 -389.41512 0 270200 -389.41514 -389.41514 -0.24655375 0.96407675 -2.2897499 0.58601187 -389.41514 0 270300 -389.41514 -389.41514 -0.0015695288 -0.084032125 -0.092782125 0.17210566 -389.41514 0 270400 -389.41514 -389.41514 0.0044389856 0.0051818851 0.003423886 0.0047111857 -389.41514 0 270500 -389.41514 -389.41514 0.0013326498 0.0016409559 0.0010072957 0.0013496978 -389.41514 0 270600 -389.41514 -389.41514 3.1745276e-05 4.6941194e-05 2.8649218e-05 1.9645414e-05 -389.41514 0 270700 -389.41514 -389.41514 3.2512447e-09 1.0661532e-07 3.7726232e-07 -4.7412391e-07 -389.41514 0 270800 -389.41514 -389.41514 -1.6428578e-09 2.1042283e-09 2.6881962e-09 -9.7209979e-09 -389.41514 0 270885 -389.41514 -389.41514 -2.5227175e-09 -7.8287801e-09 -1.3506491e-09 1.6112767e-09 -389.41514 0 Loop time of 0.88634 on 1 procs for 918 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 = -389.409921962 -389.415137659 -389.415137659 Force two-norm initial, final = 0.698102 1.11715e-11 Force max component initial, final = 0.627829 9.29424e-12 Final line search alpha, max atom move = 1 9.29424e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70132 | 0.70132 | 0.70132 | 0.0 | 79.13 Neigh | 0.047092 | 0.047092 | 0.047092 | 0.0 | 5.31 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 4.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.09892 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 106 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 : 270885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270885 -389.49563 -389.49563 -103.09736 34.638482 -37.09118 -306.83939 -389.49563 0 270900 -389.49777 -389.49777 -18.801543 -55.249203 54.070518 -55.225943 -389.49777 0 271000 -389.49801 -389.49801 -0.0020399464 0.89073935 -0.35669446 -0.54016473 -389.49801 0 271100 -389.49802 -389.49802 -0.15293165 -0.047140928 -0.27824056 -0.13341346 -389.49802 0 271200 -389.49802 -389.49802 -0.005796521 -0.0048830854 0.00069243677 -0.013198914 -389.49802 0 271300 -389.49802 -389.49802 0.00084141168 0.00073141054 0.00104852 0.00074430448 -389.49802 0 271400 -389.49802 -389.49802 4.3094264e-07 2.4267238e-06 -4.206738e-06 3.0728421e-06 -389.49802 0 271488 -389.49802 -389.49802 2.8033156e-08 7.7160215e-08 7.9759591e-08 -7.2820337e-08 -389.49802 0 Loop time of 0.433479 on 1 procs for 603 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 = -389.495632375 -389.498016877 -389.498016877 Force two-norm initial, final = 0.407779 7.43321e-10 Force max component initial, final = 0.364331 1.71057e-10 Final line search alpha, max atom move = 1 1.71057e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35556 | 0.35556 | 0.35556 | 0.0 | 82.02 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 4.60 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.40 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04258 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 271488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271488 -389.5495 -389.5495 -48.092317 84.564694 24.02423 -252.86587 -389.5495 0 271500 -389.55028 -389.55028 -8.5666861 -4.7872104 -6.4338479 -14.479 -389.55028 0 271600 -389.55043 -389.55043 -0.083686406 -0.26894287 -0.23009877 0.24798243 -389.55043 0 271700 -389.55043 -389.55043 -1.1037277 -1.6541796 -0.52150939 -1.1354941 -389.55043 0 271800 -389.55043 -389.55043 -0.33254573 -0.030221052 -0.66545529 -0.30196086 -389.55043 0 271900 -389.55043 -389.55043 0.011831996 5.4564316e-05 0.01982188 0.015619545 -389.55043 0 272000 -389.55044 -389.55044 0.00056634002 0.00022498879 -0.0086872892 0.01016132 -389.55044 0 272100 -389.55044 -389.55044 0.00010817594 0.0001064976 0.00019407069 2.3959549e-05 -389.55044 0 272200 -389.55044 -389.55044 -1.1459363e-06 -1.1501776e-06 -1.1814701e-06 -1.106161e-06 -389.55044 0 272300 -389.55044 -389.55044 -3.5920312e-09 -1.4234064e-09 -3.7848038e-09 -5.5678833e-09 -389.55044 0 272331 -389.55044 -389.55044 3.3056907e-09 -2.5095484e-09 3.6226265e-09 8.8039942e-09 -389.55044 0 Loop time of 0.566747 on 1 procs for 843 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 = -389.549495631 -389.550435003 -389.550435003 Force two-norm initial, final = 0.332253 1.34386e-11 Force max component initial, final = 0.300188 1.0454e-11 Final line search alpha, max atom move = 1 1.0454e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46391 | 0.46391 | 0.46391 | 0.0 | 81.86 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 3.98 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.36 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.13 Other | | 0.06036 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 272331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272331 -389.56858 -389.56858 15.035943 61.912683 66.042136 -82.846991 -389.56858 0 272400 -389.56863 -389.56863 0.11236071 -0.065891778 0.37816719 0.024806715 -389.56863 0 272500 -389.56863 -389.56863 0.48381878 0.46118054 0.84254643 0.14772935 -389.56863 0 272600 -389.56863 -389.56863 0.59691012 0.2055468 0.77016187 0.81502169 -389.56863 0 272700 -389.56863 -389.56863 -0.20768296 -1.1323546 0.061163617 0.44814213 -389.56863 0 272800 -389.56863 -389.56863 -0.0040621133 -0.0038140247 -0.0043684707 -0.0040038445 -389.56863 0 272900 -389.56863 -389.56863 -1.4277843e-05 -3.0229719e-05 8.0231965e-07 -1.340613e-05 -389.56863 0 273000 -389.56863 -389.56863 -1.3886589e-08 -7.8951377e-08 1.8130446e-07 -1.4401285e-07 -389.56863 0 273100 -389.56863 -389.56863 6.5175468e-09 1.0576576e-07 -4.6012918e-08 -4.0200202e-08 -389.56863 0 273177 -389.56863 -389.56863 -6.5792136e-09 -2.175388e-08 1.3858454e-09 6.3039417e-10 -389.56863 0 Loop time of 0.822317 on 1 procs for 846 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 = -389.568582982 -389.568631922 -389.568631922 Force two-norm initial, final = 0.146239 2.69349e-11 Force max component initial, final = 0.0983436 2.58213e-11 Final line search alpha, max atom move = 1 2.58213e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67392 | 0.67392 | 0.67392 | 0.0 | 81.95 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 3.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.1056 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 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 : 273177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273177 -389.55728 -389.55728 94.703288 31.627598 97.480726 155.00154 -389.55728 0 273200 -389.55762 -389.55762 -30.737396 -23.899094 -36.950143 -31.362952 -389.55762 0 273300 -389.55764 -389.55764 -0.52781633 -0.18390082 -0.44689162 -0.95265654 -389.55764 0 273400 -389.55764 -389.55764 -0.49402737 -0.79785791 -0.36609528 -0.3181289 -389.55764 0 273500 -389.55764 -389.55764 -0.41198202 -0.32996524 -0.27342435 -0.63255646 -389.55764 0 273600 -389.55764 -389.55764 0.055202988 -0.059361222 0.11020076 0.11476943 -389.55764 0 273700 -389.55764 -389.55764 0.00033958559 0.00010457584 0.00087159928 4.2581652e-05 -389.55764 0 273800 -389.55764 -389.55764 -6.6847396e-06 -1.0599826e-05 7.7385745e-06 -1.7192967e-05 -389.55764 0 273900 -389.55764 -389.55764 -2.5341571e-06 -5.7901803e-06 -3.86845e-07 -1.425446e-06 -389.55764 0 274000 -389.55764 -389.55764 2.4472412e-08 6.5077931e-08 2.225695e-09 6.1136096e-09 -389.55764 0 274003 -389.55764 -389.55764 -1.4678537e-08 -2.4622538e-08 -1.1422174e-08 -7.9908987e-09 -389.55764 0 Loop time of 0.547929 on 1 procs for 826 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 = -389.55728151 -389.557643269 -389.557643269 Force two-norm initial, final = 0.230341 3.60509e-11 Force max component initial, final = 0.183997 2.92334e-11 Final line search alpha, max atom move = 1 2.92334e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47024 | 0.47024 | 0.47024 | 0.0 | 85.82 Neigh | 0.0081961 | 0.0081961 | 0.0081961 | 0.0 | 1.50 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.00 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05224 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 274003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274003 -389.52298 -389.52298 89.418551 -5.4655799 77.170863 196.55037 -389.52298 0 274100 -389.52377 -389.52377 2.5381899 1.6767425 1.6425952 4.295232 -389.52377 0 274200 -389.52377 -389.52377 -0.50852088 -0.4611841 -1.0867097 0.02233114 -389.52377 0 274300 -389.52377 -389.52377 -0.0015208379 0.00018590613 0.0054535752 -0.010201995 -389.52377 0 274400 -389.52377 -389.52377 4.9014774e-05 -0.002038936 -0.00043805927 0.0026240396 -389.52377 0 274500 -389.52377 -389.52377 -2.4047078e-06 -4.4744342e-06 -5.439313e-06 2.6996239e-06 -389.52377 0 274583 -389.52377 -389.52377 -1.2850596e-07 -3.3770775e-07 -1.3546097e-07 8.765083e-08 -389.52377 0 Loop time of 0.775037 on 1 procs for 580 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52297663 -389.523769143 -389.523769143 Force two-norm initial, final = 0.269882 4.47814e-10 Force max component initial, final = 0.233345 4.0102e-10 Final line search alpha, max atom move = 1 4.0102e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59409 | 0.59409 | 0.59409 | 0.0 | 76.65 Neigh | 0.05199 | 0.05199 | 0.05199 | 0.0 | 6.71 Comm | 0.034741 | 0.034741 | 0.034741 | 0.0 | 4.48 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.06 Other | | 0.09367 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 274583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274583 -389.47829 -389.47829 -2.439295 -14.676791 -126.98064 134.33954 -389.47829 0 274600 -389.47869 -389.47869 -25.192758 4.6078312 -56.292683 -23.893423 -389.47869 0 274700 -389.47872 -389.47872 -0.050351912 -0.1309546 0.044743783 -0.064844913 -389.47872 0 274800 -389.47872 -389.47872 -0.084215577 -0.12161404 -0.037021393 -0.094011296 -389.47872 0 274900 -389.47872 -389.47872 -0.00055876655 -0.003153848 -0.0015014537 0.002979002 -389.47872 0 275000 -389.47872 -389.47872 5.7735342e-07 -1.9214077e-06 1.8021081e-06 1.8513599e-06 -389.47872 0 275100 -389.47872 -389.47872 -1.9555343e-09 -5.6016306e-09 -2.2002484e-09 1.9352761e-09 -389.47872 0 275200 -389.47872 -389.47872 -2.1492398e-09 2.5452451e-09 -3.9456458e-09 -5.0473186e-09 -389.47872 0 275300 -389.47872 -389.47872 8.8294624e-09 -2.8714815e-09 2.5277161e-08 4.0827077e-09 -389.47872 0 275377 -389.47872 -389.47872 3.5816639e-09 8.695284e-10 3.5583965e-09 6.3170667e-09 -389.47872 0 Loop time of 1.09186 on 1 procs for 794 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478294477 -389.478716837 -389.478716837 Force two-norm initial, final = 0.232686 8.73026e-12 Force max component initial, final = 0.15951 7.49936e-12 Final line search alpha, max atom move = 1 7.49936e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87093 | 0.87093 | 0.87093 | 0.0 | 79.77 Neigh | 0.012355 | 0.012355 | 0.012355 | 0.0 | 1.13 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 4.42 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.07 Other | | 0.1594 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 275377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275377 -389.41943 -389.41943 110.76743 -40.703578 80.180287 292.82558 -389.41943 0 275400 -389.42079 -389.42079 -20.398341 -10.46317 -24.419331 -26.31252 -389.42079 0 275500 -389.42096 -389.42096 -1.668835 -1.7129301 -2.3584105 -0.93516432 -389.42096 0 275600 -389.42096 -389.42096 -0.33099652 -0.75648679 -0.66257023 0.42606747 -389.42096 0 275700 -389.42096 -389.42096 -0.45645899 -0.14918361 -0.56525404 -0.6549393 -389.42096 0 275791 -389.42096 -389.42096 -0.08029307 -0.050882056 -0.12326856 -0.066728599 -389.42096 0 Loop time of 0.571727 on 1 procs for 414 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 = -389.419426639 -389.42096149 -389.42096149 Force two-norm initial, final = 0.391558 0.000182092 Force max component initial, final = 0.347696 0.000146389 Final line search alpha, max atom move = 1 0.000146389 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44028 | 0.44028 | 0.44028 | 0.0 | 77.01 Neigh | 0.059645 | 0.059645 | 0.059645 | 0.0 | 10.43 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 5.29 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.04114 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 275791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275791 -389.35672 -389.35672 104.33171 -73.059737 64.688105 321.36676 -389.35672 0 275800 -389.3579 -389.3579 32.711977 33.200558 33.596513 31.33886 -389.3579 0 275900 -389.3583 -389.3583 -4.611642 -2.7631214 -3.9513734 -7.1204313 -389.3583 0 276000 -389.3583 -389.3583 -0.49189875 -0.57282125 -0.10858916 -0.79428583 -389.3583 0 276100 -389.3583 -389.3583 -0.039399217 -0.057659426 -0.036894784 -0.02364344 -389.3583 0 276200 -389.3583 -389.3583 -0.00057107262 -0.0095053558 0.024349955 -0.016557817 -389.3583 0 276300 -389.3583 -389.3583 -2.0262657e-05 2.8889867e-05 -3.3803944e-05 -5.5873893e-05 -389.3583 0 276400 -389.3583 -389.3583 -1.5181704e-07 -1.4560249e-05 5.9995709e-06 8.1052269e-06 -389.3583 0 276500 -389.3583 -389.3583 1.2747768e-07 1.2531993e-07 1.8343798e-07 7.3675146e-08 -389.3583 0 276600 -389.3583 -389.3583 -4.1481982e-09 -4.5672731e-09 -3.8527021e-09 -4.0246193e-09 -389.3583 0 276610 -389.3583 -389.3583 -8.0454924e-09 -8.9662539e-10 -2.2602891e-08 -6.3696052e-10 -389.3583 0 Loop time of 1.18867 on 1 procs for 819 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356722255 -389.358303073 -389.358303073 Force two-norm initial, final = 0.424016 2.72676e-11 Force max component initial, final = 0.381647 2.68474e-11 Final line search alpha, max atom move = 1 2.68474e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99546 | 0.99546 | 0.99546 | 0.0 | 83.74 Neigh | 0.058218 | 0.058218 | 0.058218 | 0.0 | 4.90 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 1.55 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.07 Other | | 0.1156 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 276610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276610 -389.29645 -389.29645 79.675064 -100.65256 48.210263 291.46749 -389.29645 0 276700 -389.29764 -389.29764 7.3761409 -11.318366 10.900909 22.545879 -389.29764 0 276800 -389.29766 -389.29766 -0.73433924 -1.4906757 -0.58327345 -0.12906854 -389.29766 0 276900 -389.29766 -389.29766 -0.57062066 -0.65610922 -0.17292445 -0.88282831 -389.29766 0 277000 -389.29766 -389.29766 0.0027411404 0.0022936353 0.0025425011 0.0033872846 -389.29766 0 277100 -389.29766 -389.29766 0.00047759018 -0.00071543613 0.00117862 0.00096958672 -389.29766 0 277200 -389.29766 -389.29766 2.8649755e-06 2.8072074e-06 2.7668093e-06 3.0209098e-06 -389.29766 0 277300 -389.29766 -389.29766 5.8004728e-08 9.5097677e-08 4.6725973e-08 3.2190533e-08 -389.29766 0 277400 -389.29766 -389.29766 7.1616995e-10 -8.5281217e-09 3.1156521e-09 7.5609794e-09 -389.29766 0 277490 -389.29766 -389.29766 -4.9779045e-09 -5.1246321e-09 -4.4022428e-09 -5.4068387e-09 -389.29766 0 Loop time of 1.2811 on 1 procs for 880 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 = -389.296446617 -389.297658324 -389.297658324 Force two-norm initial, final = 0.390942 1.05113e-11 Force max component initial, final = 0.346196 6.42102e-12 Final line search alpha, max atom move = 1 6.42102e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 79.50 Neigh | 0.058946 | 0.058946 | 0.058946 | 0.0 | 4.60 Comm | 0.051304 | 0.051304 | 0.051304 | 0.0 | 4.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1514 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 64 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 : 277490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277490 -389.24375 -389.24375 86.415819 -54.982144 47.994104 266.2355 -389.24375 0 277500 -389.24445 -389.24445 -37.45974 -95.882 -82.816809 66.319588 -389.24445 0 277600 -389.24468 -389.24468 -0.81408214 -0.0051392565 -0.22219845 -2.2149087 -389.24468 0 277700 -389.24468 -389.24468 0.93390218 1.5458516 0.28757285 0.96828211 -389.24468 0 277800 -389.24468 -389.24468 0.032624689 0.072217142 0.036058861 -0.010401936 -389.24468 0 277900 -389.24468 -389.24468 -0.018694456 0.048458368 -0.057825069 -0.046716669 -389.24468 0 278000 -389.24468 -389.24468 -0.004463341 -0.0016132382 -0.006774692 -0.0050020929 -389.24468 0 278073 -389.24468 -389.24468 0.0043269891 -0.0061070255 0.0066378113 0.012450181 -389.24468 0 Loop time of 1.10225 on 1 procs for 583 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24375183 -389.24468298 -389.24468298 Force two-norm initial, final = 0.345011 2.75714e-05 Force max component initial, final = 0.316268 1.47882e-05 Final line search alpha, max atom move = 1 1.47882e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95763 | 0.95763 | 0.95763 | 0.0 | 86.88 Neigh | 0.047139 | 0.047139 | 0.047139 | 0.0 | 4.28 Comm | 0.013306 | 0.013306 | 0.013306 | 0.0 | 1.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.08353 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 278073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278073 -389.20276 -389.20276 121.2875 55.986857 42.852661 265.02298 -389.20276 0 278100 -389.20349 -389.20349 -10.334174 -9.7275663 -8.567207 -12.70775 -389.20349 0 278200 -389.20357 -389.20357 0.4936129 1.8383328 1.0294469 -1.386941 -389.20357 0 278300 -389.20357 -389.20357 0.11896 0.11121034 0.023122042 0.22254763 -389.20357 0 278400 -389.20357 -389.20357 0.12995302 0.2176385 0.1115118 0.060708759 -389.20357 0 278500 -389.20357 -389.20357 -0.0075216305 -0.0093673238 -0.0067890104 -0.0064085572 -389.20357 0 278600 -389.20357 -389.20357 0.00011141127 -9.2727565e-05 0.00020414374 0.00022281762 -389.20357 0 278700 -389.20357 -389.20357 4.221299e-06 3.0178329e-06 4.5127209e-06 5.1333433e-06 -389.20357 0 278800 -389.20357 -389.20357 -2.6340228e-07 3.7890465e-06 -4.0343017e-06 -5.449516e-07 -389.20357 0 278900 -389.20357 -389.20357 -6.7421865e-09 -3.9120837e-09 -9.8980122e-09 -6.4164637e-09 -389.20357 0 279000 -389.20357 -389.20357 4.6806228e-10 5.3313112e-10 -1.1705443e-09 2.0416e-09 -389.20357 0 279084 -389.20357 -389.20357 -1.4471328e-09 -2.7218316e-09 -2.2863505e-09 6.667836e-10 -389.20357 0 Loop time of 1.70841 on 1 procs for 1011 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202756558 -389.203567305 -389.203567305 Force two-norm initial, final = 0.340155 4.41829e-12 Force max component initial, final = 0.314872 3.23421e-12 Final line search alpha, max atom move = 1 3.23421e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 80.66 Neigh | 0.064457 | 0.064457 | 0.064457 | 0.0 | 3.77 Comm | 0.077528 | 0.077528 | 0.077528 | 0.0 | 4.54 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.1874 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279084 -389.17259 -389.17259 62.787672 -13.643316 7.2955914 194.71074 -389.17259 0 279100 -389.17292 -389.17292 21.370299 72.84833 31.126968 -39.864402 -389.17292 0 279200 -389.17299 -389.17299 0.52473295 -0.76140461 1.6188568 0.71674666 -389.17299 0 279300 -389.17299 -389.17299 0.20801162 0.10531928 0.19737361 0.32134197 -389.17299 0 279400 -389.17299 -389.17299 0.004927575 0.014928255 -0.00031241553 0.0001668858 -389.17299 0 279500 -389.17299 -389.17299 -5.8299385e-05 -0.0010188477 0.00038532801 0.00045862156 -389.17299 0 279600 -389.17299 -389.17299 -4.0072117e-06 -7.1594452e-06 -3.1634016e-06 -1.6987884e-06 -389.17299 0 279700 -389.17299 -389.17299 -8.0895662e-08 2.907965e-07 -4.3022493e-07 -1.0325856e-07 -389.17299 0 279723 -389.17299 -389.17299 -3.2265876e-09 9.8241118e-08 -4.624187e-08 -6.1679011e-08 -389.17299 0 Loop time of 1.1322 on 1 procs for 639 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172586364 -389.172992287 -389.172992287 Force two-norm initial, final = 0.241558 1.66931e-10 Force max component initial, final = 0.231375 1.16753e-10 Final line search alpha, max atom move = 1 1.16753e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8776 | 0.8776 | 0.8776 | 0.0 | 77.51 Neigh | 0.019898 | 0.019898 | 0.019898 | 0.0 | 1.76 Comm | 0.089931 | 0.089931 | 0.089931 | 0.0 | 7.94 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.1441 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 279723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279723 -389.15272 -389.15272 123.57241 152.33852 16.661155 201.71755 -389.15272 0 279800 -389.15309 -389.15309 4.3336106 4.5447025 4.1481387 4.3079905 -389.15309 0 279900 -389.1531 -389.1531 0.21500048 0.20734562 -0.64164689 1.0793027 -389.1531 0 280000 -389.1531 -389.1531 0.25209095 0.61199027 0.42233505 -0.27805247 -389.1531 0 280100 -389.1531 -389.1531 0.31221665 -0.58473685 -0.66710292 2.1884897 -389.1531 0 280200 -389.1531 -389.1531 0.065017451 0.06395554 0.046365553 0.08473126 -389.1531 0 280300 -389.1531 -389.1531 -0.0053832256 -0.0017552029 -0.0052862155 -0.0091082585 -389.1531 0 280337 -389.1531 -389.1531 1.5320258e-05 -5.6698784e-05 -0.00056363109 0.00066629065 -389.1531 0 Loop time of 1.21689 on 1 procs for 614 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152724212 -389.153099864 -389.153099864 Force two-norm initial, final = 0.306409 1.10599e-06 Force max component initial, final = 0.239724 7.91853e-07 Final line search alpha, max atom move = 1 7.91853e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 87.77 Neigh | 0.0058646 | 0.0058646 | 0.0058646 | 0.0 | 0.48 Comm | 0.037304 | 0.037304 | 0.037304 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.1049 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 280337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280337 -389.14365 -389.14365 58.475511 35.606254 2.8872979 136.93298 -389.14365 0 280400 -389.14375 -389.14375 -0.86623642 -1.071281 -0.12628108 -1.4011472 -389.14375 0 280500 -389.14376 -389.14376 -0.40534621 0.34021073 -1.1786564 -0.37759299 -389.14376 0 280600 -389.14376 -389.14376 -0.066775165 -0.16698273 0.086959665 -0.12030243 -389.14376 0 280700 -389.14376 -389.14376 0.0012748896 0.011859626 -0.028483806 0.020448849 -389.14376 0 280800 -389.14376 -389.14376 -0.00091818043 -0.00047085427 0.011267756 -0.013551443 -389.14376 0 280900 -389.14376 -389.14376 -5.7054845e-07 2.3933899e-06 -2.4378346e-06 -1.6672007e-06 -389.14376 0 280963 -389.14376 -389.14376 1.8174147e-07 -4.4322578e-07 -3.3174502e-07 1.3201952e-06 -389.14376 0 Loop time of 1.21433 on 1 procs for 626 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143648829 -389.143760444 -389.143760444 Force two-norm initial, final = 0.169625 7.96701e-09 Force max component initial, final = 0.162762 2.36505e-09 Final line search alpha, max atom move = 1 2.36505e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 90.26 Neigh | 0.012059 | 0.012059 | 0.012059 | 0.0 | 0.99 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 1.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.09186 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 280963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280963 -389.14256 -389.14256 -32.118868 -136.70138 -22.398661 62.743432 -389.14256 0 281000 -389.14262 -389.14262 1.0438506 2.6679935 0.68080532 -0.21724687 -389.14262 0 281100 -389.14263 -389.14263 1.4469004 0.35617011 2.7310662 1.2534648 -389.14263 0 281200 -389.14263 -389.14263 0.69952313 1.2567309 0.15940889 0.68242961 -389.14263 0 281300 -389.14263 -389.14263 0.54060704 0.38088579 1.0544881 0.18644727 -389.14263 0 281400 -389.14263 -389.14263 -0.002488778 -0.0057112879 6.2774884e-05 -0.0018178209 -389.14263 0 281448 -389.14263 -389.14263 0.032276462 0.033284924 0.030297086 0.033247377 -389.14263 0 Loop time of 0.837424 on 1 procs for 485 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142561403 -389.14262739 -389.14262739 Force two-norm initial, final = 0.182559 6.66148e-05 Force max component initial, final = 0.162501 3.95723e-05 Final line search alpha, max atom move = 1 3.95723e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69823 | 0.69823 | 0.69823 | 0.0 | 83.38 Neigh | 0.03946 | 0.03946 | 0.03946 | 0.0 | 4.71 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 4.17 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.06 Other | | 0.06429 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 281448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281448 -389.15314 -389.15314 -1.4559323 -54.590861 -9.3404841 59.563549 -389.15314 0 281500 -389.15325 -389.15325 -0.88665523 0.09471556 -0.80596441 -1.9487168 -389.15325 0 281600 -389.15325 -389.15325 -0.0081131613 0.0043164284 -0.015240026 -0.013415886 -389.15325 0 281700 -389.15325 -389.15325 -0.078369706 -0.098126771 -0.097460351 -0.039521996 -389.15325 0 281800 -389.15325 -389.15325 -0.016092581 0.011980186 -0.163795 0.10353707 -389.15325 0 281900 -389.15325 -389.15325 -0.0030393615 -0.0052930553 -0.00044822076 -0.0033768083 -389.15325 0 282000 -389.15325 -389.15325 -0.00051024952 -0.0012038568 0.00027608501 -0.00060297675 -389.15325 0 282100 -389.15325 -389.15325 -0.0001038923 -0.00012877366 -4.4974132e-05 -0.00013792911 -389.15325 0 282200 -389.15325 -389.15325 -1.6707874e-06 -9.4192692e-06 6.3871711e-06 -1.9802642e-06 -389.15325 0 282300 -389.15325 -389.15325 4.0020693e-09 2.7105273e-08 -7.7490404e-09 -7.3500251e-09 -389.15325 0 282372 -389.15325 -389.15325 2.4849753e-09 2.7433347e-09 2.2222156e-09 2.4893758e-09 -389.15325 0 Loop time of 1.73652 on 1 procs for 924 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153138173 -389.153246539 -389.153246539 Force two-norm initial, final = 0.105165 8.19842e-12 Force max component initial, final = 0.0708027 3.2613e-12 Final line search alpha, max atom move = 1 3.2613e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 81.98 Neigh | 0.0040936 | 0.0040936 | 0.0040936 | 0.0 | 0.24 Comm | 0.087664 | 0.087664 | 0.087664 | 0.0 | 5.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.2201 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282372 -389.17384 -389.17384 21.192208 18.655618 -11.701993 56.622998 -389.17384 0 282400 -389.174 -389.174 -0.70455089 -0.71696808 -5.1440927 3.7474081 -389.174 0 282500 -389.17401 -389.17401 0.22423777 0.39109229 0.28767479 -0.0060537738 -389.17401 0 282600 -389.17401 -389.17401 0.16477319 0.13803664 0.0277855 0.32849744 -389.17401 0 282700 -389.17401 -389.17401 0.16277016 0.21330413 0.14880155 0.12620479 -389.17401 0 282800 -389.17401 -389.17401 -0.0019113357 -0.011457461 -0.021908423 0.027631876 -389.17401 0 282889 -389.17401 -389.17401 -0.007667885 0.01004457 -0.0078846984 -0.025163526 -389.17401 0 Loop time of 1.01776 on 1 procs for 517 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173838172 -389.174005956 -389.174005956 Force two-norm initial, final = 0.0899335 3.44873e-05 Force max component initial, final = 0.0673076 2.99102e-05 Final line search alpha, max atom move = 1 2.99102e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87333 | 0.87333 | 0.87333 | 0.0 | 85.81 Neigh | 0.028918 | 0.028918 | 0.028918 | 0.0 | 2.84 Comm | 0.035104 | 0.035104 | 0.035104 | 0.0 | 3.45 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.07979 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 282889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282889 -389.20709 -389.20709 11.012643 8.1934567 -25.327936 50.172409 -389.20709 0 282900 -389.20735 -389.20735 -5.0595513 4.0483492 1.1827156 -20.409719 -389.20735 0 283000 -389.20736 -389.20736 0.2643237 2.033865 0.60097042 -1.8418643 -389.20736 0 283100 -389.20736 -389.20736 -0.1155873 -0.12205472 -0.1248831 -0.099824076 -389.20736 0 283200 -389.20736 -389.20736 -0.0031156257 0.032638183 -0.013863178 -0.028121882 -389.20736 0 283300 -389.20736 -389.20736 -0.00091197077 -0.001409109 0.0033540919 -0.0046808952 -389.20736 0 283400 -389.20736 -389.20736 0.00043062843 0.00042586895 0.00048807836 0.00037793798 -389.20736 0 283500 -389.20736 -389.20736 7.7518346e-09 -1.9140913e-07 7.1496674e-08 1.4316796e-07 -389.20736 0 283520 -389.20736 -389.20736 2.8729032e-08 5.1770353e-09 -1.3039566e-08 9.4049628e-08 -389.20736 0 Loop time of 1.07947 on 1 procs for 631 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207088336 -389.207358171 -389.207358171 Force two-norm initial, final = 0.095823 1.76318e-10 Force max component initial, final = 0.0596414 1.11791e-10 Final line search alpha, max atom move = 1 1.11791e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87286 | 0.87286 | 0.87286 | 0.0 | 80.86 Neigh | 0.049823 | 0.049823 | 0.049823 | 0.0 | 4.62 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 1.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.143 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283520 -389.25049 -389.25049 -30.274159 44.869031 -39.862701 -95.828806 -389.25049 0 283600 -389.25097 -389.25097 -1.8681339 -0.29939504 -4.4469371 -0.85806942 -389.25097 0 283700 -389.25097 -389.25097 -0.043593863 0.0021811855 -0.10371116 -0.029251616 -389.25097 0 283800 -389.25097 -389.25097 -0.0099065336 0.025144559 -0.053757195 -0.0011069652 -389.25097 0 283900 -389.25097 -389.25097 0.0075663926 0.042176192 -0.036988819 0.017511805 -389.25097 0 284000 -389.25097 -389.25097 -0.00021007998 -0.00010579787 -0.0006348983 0.00011045623 -389.25097 0 284100 -389.25097 -389.25097 -3.0591596e-07 -2.1279582e-07 -3.3224328e-07 -3.7270878e-07 -389.25097 0 284200 -389.25097 -389.25097 4.7940255e-10 1.5540638e-09 1.124517e-09 -1.2403731e-09 -389.25097 0 284240 -389.25097 -389.25097 4.5774401e-09 1.0346049e-08 -3.6335983e-09 7.0198692e-09 -389.25097 0 Loop time of 1.17767 on 1 procs for 720 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250486504 -389.25097362 -389.25097362 Force two-norm initial, final = 0.158969 1.55472e-11 Force max component initial, final = 0.113916 1.22976e-11 Final line search alpha, max atom move = 1 1.22976e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97656 | 0.97656 | 0.97656 | 0.0 | 82.92 Neigh | 0.028271 | 0.028271 | 0.028271 | 0.0 | 2.40 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 2.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.06 Other | | 0.1404 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 284240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284240 -389.29738 -389.29738 -69.922794 32.300586 -55.028113 -187.04085 -389.29738 0 284300 -389.2982 -389.2982 1.2103938 0.062895828 1.7774015 1.790884 -389.2982 0 284400 -389.29821 -389.29821 0.075866906 0.060326218 0.18272827 -0.015453776 -389.29821 0 284500 -389.29821 -389.29821 0.036032443 0.047328973 0.031885766 0.02888259 -389.29821 0 284600 -389.29821 -389.29821 -0.0038141143 0.014846079 -0.023146151 -0.0031422713 -389.29821 0 284644 -389.29821 -389.29821 -8.1044513e-05 3.3472638e-06 -0.00030128892 5.4808118e-05 -389.29821 0 Loop time of 0.546165 on 1 procs for 404 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297382912 -389.298208044 -389.298208044 Force two-norm initial, final = 0.255707 1.81445e-06 Force max component initial, final = 0.222332 4.57326e-07 Final line search alpha, max atom move = 1 4.57326e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4413 | 0.4413 | 0.4413 | 0.0 | 80.80 Neigh | 0.025386 | 0.025386 | 0.025386 | 0.0 | 4.65 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 3.83 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.05812 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 284644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284644 -389.34383 -389.34383 -187.42182 -71.298286 -72.317466 -418.64969 -389.34383 0 284700 -389.34596 -389.34596 -2.7705158 -1.7203296 -2.5289115 -4.0623063 -389.34596 0 284800 -389.34607 -389.34607 -0.20725361 -0.2149168 0.43743118 -0.8442752 -389.34607 0 284900 -389.34607 -389.34607 -0.49832605 0.6940987 -1.3876571 -0.80141975 -389.34607 0 285000 -389.34607 -389.34607 -0.1263599 -0.35839969 -0.1106818 0.090001792 -389.34607 0 285100 -389.34607 -389.34607 -0.45511753 -0.52957017 -0.4355514 -0.40023102 -389.34607 0 285200 -389.34607 -389.34607 -0.0039224353 -0.035578111 0.034593217 -0.010782412 -389.34607 0 285300 -389.34607 -389.34607 0.01173657 0.011592694 0.012481549 0.011135466 -389.34607 0 285400 -389.34607 -389.34607 0.00022467775 -0.00016465707 -0.0080525608 0.0088912511 -389.34607 0 285412 -389.34607 -389.34607 0.00091890029 0.00084842054 0.0010427855 0.0008654948 -389.34607 0 Loop time of 1.4515 on 1 procs for 768 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343825485 -389.346073087 -389.346073087 Force two-norm initial, final = 0.527738 2.14969e-06 Force max component initial, final = 0.49759 1.23885e-06 Final line search alpha, max atom move = 1 1.23885e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 74.89 Neigh | 0.11174 | 0.11174 | 0.11174 | 0.0 | 7.70 Comm | 0.094749 | 0.094749 | 0.094749 | 0.0 | 6.53 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1571 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285412 -389.38938 -389.38938 -165.59302 -63.100687 -72.985656 -360.69272 -389.38938 0 285500 -389.39111 -389.39111 -2.6066888 -2.4854418 -2.3681282 -2.9664965 -389.39111 0 285600 -389.39113 -389.39113 -1.0440547 1.7142123 -3.8468901 -0.99948615 -389.39113 0 285700 -389.39113 -389.39113 -0.08954728 -0.13341501 -0.18605653 0.050829696 -389.39113 0 285800 -389.39113 -389.39113 -0.0066167708 -0.020131589 -0.035804917 0.036086193 -389.39113 0 285900 -389.39113 -389.39113 -0.00070249984 0.0040937898 -0.0035073119 -0.0026939774 -389.39113 0 286000 -389.39113 -389.39113 -0.0001468004 -0.00051516756 0.00025892828 -0.00018416192 -389.39113 0 286100 -389.39113 -389.39113 -5.8017123e-05 -3.1525975e-05 -0.00010976849 -3.2756905e-05 -389.39113 0 286200 -389.39113 -389.39113 3.0287946e-08 -4.8497187e-07 -1.2885323e-08 5.8872103e-07 -389.39113 0 286300 -389.39113 -389.39113 7.669656e-09 1.7122354e-08 -4.9665218e-09 1.0853136e-08 -389.39113 0 286306 -389.39113 -389.39113 4.5860621e-10 -1.1116132e-09 7.3179896e-09 -4.8305578e-09 -389.39113 0 Loop time of 1.70707 on 1 procs for 894 steps with 116 atoms 35.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389379037 -389.391130405 -389.391130405 Force two-norm initial, final = 0.459301 1.08155e-11 Force max component initial, final = 0.428561 8.69202e-12 Final line search alpha, max atom move = 1 8.69202e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 89.03 Neigh | 0.055867 | 0.055867 | 0.055867 | 0.0 | 3.27 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 1.21 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.1098 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 286306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286306 -389.42329 -389.42329 -100.7681 -47.866248 -57.255009 -197.18303 -389.42329 0 286400 -389.42403 -389.42403 -3.4658166 -6.028835 -4.4230671 0.054452268 -389.42403 0 286500 -389.42403 -389.42403 1.0285094 1.2411797 1.4364385 0.40790999 -389.42403 0 286600 -389.42403 -389.42403 0.42478686 0.39316023 0.1160742 0.76512615 -389.42403 0 286700 -389.42403 -389.42403 0.16091694 0.022149639 0.12289229 0.33770889 -389.42403 0 286800 -389.42403 -389.42403 0.035573873 0.045300496 0.050437173 0.01098395 -389.42403 0 286900 -389.42403 -389.42403 0.049189855 -0.019317593 0.098344798 0.06854236 -389.42403 0 287000 -389.42403 -389.42403 0.0062122992 0.0046596496 -0.00088638451 0.014863633 -389.42403 0 287031 -389.42403 -389.42403 -1.8299813e-05 -6.8223225e-05 -5.1895926e-05 6.5219711e-05 -389.42403 0 Loop time of 1.13416 on 1 procs for 725 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423292201 -389.424034698 -389.424034698 Force two-norm initial, final = 0.264487 1.34068e-06 Force max component initial, final = 0.234221 3.6079e-07 Final line search alpha, max atom move = 1 3.6079e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94411 | 0.94411 | 0.94411 | 0.0 | 83.24 Neigh | 0.057294 | 0.057294 | 0.057294 | 0.0 | 5.05 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 1.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.1152 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 287031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287031 -389.43678 -389.43678 -42.448104 -47.439198 -25.270288 -54.634826 -389.43678 0 287100 -389.43691 -389.43691 -0.38471293 -0.5293705 -0.3479556 -0.27681269 -389.43691 0 287200 -389.43692 -389.43692 0.24369346 -0.069170736 0.88103469 -0.080783583 -389.43692 0 287300 -389.43692 -389.43692 0.10368011 -0.047303958 0.3603655 -0.0020212101 -389.43692 0 287400 -389.43692 -389.43692 0.0016771958 -0.0061934551 0.0091228902 0.0021021523 -389.43692 0 287500 -389.43692 -389.43692 0.0059329391 0.010200607 -0.0090538701 0.016652081 -389.43692 0 287600 -389.43692 -389.43692 0.00077952746 0.00088825625 0.0006474277 0.00080289842 -389.43692 0 287700 -389.43692 -389.43692 2.0290912e-05 3.5384596e-06 0.00034286522 -0.00028553094 -389.43692 0 287800 -389.43692 -389.43692 -2.1904398e-07 5.3858407e-08 -1.3145099e-07 -5.7953935e-07 -389.43692 0 287900 -389.43692 -389.43692 -4.6646393e-08 -3.6644385e-08 -5.7741386e-08 -4.5553409e-08 -389.43692 0 287918 -389.43692 -389.43692 -2.7860435e-08 -1.556462e-09 -1.1929961e-09 -8.0831848e-08 -389.43692 0 Loop time of 1.3987 on 1 procs for 887 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436775201 -389.436916206 -389.436916206 Force two-norm initial, final = 0.0979303 9.75806e-11 Force max component initial, final = 0.0648866 9.59992e-11 Final line search alpha, max atom move = 1 9.59992e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 83.12 Neigh | 0.0098689 | 0.0098689 | 0.0098689 | 0.0 | 0.71 Comm | 0.075716 | 0.075716 | 0.075716 | 0.0 | 5.41 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1495 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 287918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287918 -389.42714 -389.42714 -49.519954 -76.93738 -7.9704706 -63.652012 -389.42714 0 288000 -389.42716 -389.42716 -0.26855667 -0.27053516 -0.29209059 -0.24304425 -389.42716 0 288100 -389.42716 -389.42716 0.0015504971 -0.0027449924 0.0066679177 0.00072856615 -389.42716 0 288200 -389.42716 -389.42716 -0.018929494 -0.020329543 -0.018654218 -0.017804723 -389.42716 0 288246 -389.42716 -389.42716 -0.00013931906 -0.00035190366 0.00020177271 -0.00026782624 -389.42716 0 Loop time of 0.459289 on 1 procs for 328 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 = -389.427136776 -389.427164208 -389.427164208 Force two-norm initial, final = 0.119719 8.01346e-07 Force max component initial, final = 0.0913651 4.17892e-07 Final line search alpha, max atom move = 1 4.17892e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36029 | 0.36029 | 0.36029 | 0.0 | 78.44 Neigh | 0.017159 | 0.017159 | 0.017159 | 0.0 | 3.74 Comm | 0.0078173 | 0.0078173 | 0.0078173 | 0.0 | 1.70 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.07 Other | | 0.07366 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 288246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288246 -389.38782 -389.38782 32.730771 -7.6901549 35.601329 70.281139 -389.38782 0 288300 -389.38852 -389.38852 -2.5591427 -2.8995544 -1.1263304 -3.6515434 -389.38852 0 288400 -389.38852 -389.38852 -0.074024365 -0.09528643 -0.033189872 -0.093596794 -389.38852 0 288500 -389.38852 -389.38852 -0.021446403 0.011653027 -0.091703235 0.015710998 -389.38852 0 288600 -389.38852 -389.38852 -0.0044622415 -0.0047634306 -0.0039631716 -0.0046601225 -389.38852 0 288700 -389.38852 -389.38852 -0.00016951907 0.00013586446 -0.00051171377 -0.0001327079 -389.38852 0 288800 -389.38852 -389.38852 -1.1834687e-06 -1.2708659e-06 -3.0585804e-06 7.7904031e-07 -389.38852 0 288890 -389.38852 -389.38852 -5.9503607e-09 -2.2749475e-09 -5.2913105e-09 -1.0284824e-08 -389.38852 0 Loop time of 1.22681 on 1 procs for 644 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387819617 -389.388522772 -389.388522772 Force two-norm initial, final = 0.144712 1.42258e-11 Force max component initial, final = 0.0834552 1.22128e-11 Final line search alpha, max atom move = 1 1.22128e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 86.02 Neigh | 0.0093565 | 0.0093565 | 0.0093565 | 0.0 | 0.76 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 4.10 Output | 0.012351 | 0.012351 | 0.012351 | 0.0 | 1.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.09883 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 288890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288890 -389.31904 -389.31904 217.1707 154.30407 100.25037 396.95766 -389.31904 0 288900 -389.3218 -389.3218 -218.52483 -215.7565 -186.52655 -253.29146 -389.3218 0 289000 -389.32216 -389.32216 -2.8162366 -0.94613288 -2.1822745 -5.3203025 -389.32216 0 289100 -389.32217 -389.32217 1.2801305 3.0885469 1.6417142 -0.88986951 -389.32217 0 289200 -389.32217 -389.32217 0.44493901 -0.048337266 0.8042252 0.57892908 -389.32217 0 289300 -389.32217 -389.32217 -0.007108023 -0.046011591 -0.01114377 0.035831293 -389.32217 0 289372 -389.32217 -389.32217 -0.0037427408 0.00081736576 -0.0077604268 -0.0042851613 -389.32217 0 Loop time of 0.896686 on 1 procs for 482 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319039873 -389.322165861 -389.322165861 Force two-norm initial, final = 0.562876 1.08813e-05 Force max component initial, final = 0.471387 9.21722e-06 Final line search alpha, max atom move = 1 9.21722e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71039 | 0.71039 | 0.71039 | 0.0 | 79.22 Neigh | 0.072471 | 0.072471 | 0.072471 | 0.0 | 8.08 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 2.85 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.08769 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289372 -389.22818 -389.22818 252.23201 120.4718 53.444267 582.77996 -389.22818 0 289400 -389.23296 -389.23296 19.343841 43.504484 18.303111 -3.7760732 -389.23296 0 289500 -389.23328 -389.23328 -1.0260924 -1.7790458 -0.59955703 -0.69967435 -389.23328 0 289600 -389.23328 -389.23328 -0.0081247066 -0.60135736 -0.038683589 0.61566682 -389.23328 0 289700 -389.23328 -389.23328 0.17750426 0.3938516 0.14664939 -0.0079882095 -389.23328 0 289800 -389.23328 -389.23328 -0.065928257 -0.073996153 -0.13492468 0.011136063 -389.23328 0 289900 -389.23328 -389.23328 -0.014636735 0.0057312142 -0.030823306 -0.018818113 -389.23328 0 289996 -389.23328 -389.23328 -0.00080164011 -0.00038961255 -0.00075443096 -0.0012608768 -389.23328 0 Loop time of 1.18951 on 1 procs for 624 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228180455 -389.233282669 -389.233282669 Force two-norm initial, final = 0.760387 5.14685e-06 Force max component initial, final = 0.692246 1.49756e-06 Final line search alpha, max atom move = 1 1.49756e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92475 | 0.92475 | 0.92475 | 0.0 | 77.74 Neigh | 0.068413 | 0.068413 | 0.068413 | 0.0 | 5.75 Comm | 0.038828 | 0.038828 | 0.038828 | 0.0 | 3.26 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.1568 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 88 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 : 289996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289996 -389.1199 -389.1199 331.8462 149.06811 93.722518 752.74798 -389.1199 0 290000 -389.12177 -389.12177 -219.09889 -537.67202 -663.3958 543.77117 -389.12177 0 290100 -389.12742 -389.12742 -2.3063807 0.30890151 -16.648975 9.4209314 -389.12742 0 290200 -389.12745 -389.12745 -0.63977797 -0.26764576 1.0643146 -2.7160028 -389.12745 0 290300 -389.12745 -389.12745 -0.17838142 0.041812349 -0.46414536 -0.11281125 -389.12745 0 290400 -389.12745 -389.12745 0.00054656716 0.00052118704 9.2302576e-06 0.0011092842 -389.12745 0 290500 -389.12745 -389.12745 -1.9000711e-05 1.2042202e-05 -5.8021288e-05 -1.1023048e-05 -389.12745 0 290588 -389.12745 -389.12745 -1.9462937e-05 -8.4465195e-06 -3.4752013e-05 -1.5190279e-05 -389.12745 0 Loop time of 0.91081 on 1 procs for 592 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 = -389.119899647 -389.127453598 -389.127453598 Force two-norm initial, final = 0.972969 4.6337e-08 Force max component initial, final = 0.89443 4.13086e-08 Final line search alpha, max atom move = 1 4.13086e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73795 | 0.73795 | 0.73795 | 0.0 | 81.02 Neigh | 0.042162 | 0.042162 | 0.042162 | 0.0 | 4.63 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 4.48 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.08913 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 290588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290588 -389.00495 -389.00495 402.61577 192.10515 156.06827 859.67391 -389.00495 0 290600 -389.01274 -389.01274 -14.478201 -19.333491 -34.413815 10.312704 -389.01274 0 290700 -389.01472 -389.01472 -0.52633817 0.40500783 -11.854186 9.870164 -389.01472 0 290800 -389.01476 -389.01476 -3.1604404 -3.3548155 -2.5590163 -3.5674895 -389.01476 0 290900 -389.01476 -389.01476 -1.0433192 -0.93831126 -0.48870546 -1.7029409 -389.01476 0 291000 -389.01476 -389.01476 0.016859095 0.012100225 0.037447989 0.00102907 -389.01476 0 291100 -389.01476 -389.01476 0.0094323244 0.017304495 0.013268046 -0.0022755684 -389.01476 0 291200 -389.01476 -389.01476 -0.00019194751 -0.0015919534 0.00091910881 9.700204e-05 -389.01476 0 291300 -389.01476 -389.01476 1.6051592e-07 -7.0016649e-07 -1.379512e-05 1.4976835e-05 -389.01476 0 291400 -389.01476 -389.01476 -2.2175629e-07 -1.6050357e-07 -2.2420578e-07 -2.8055951e-07 -389.01476 0 291404 -389.01476 -389.01476 -1.2820411e-08 -3.6331502e-08 3.2450704e-08 -3.4580436e-08 -389.01476 0 Loop time of 1.40583 on 1 procs for 816 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004952867 -389.014761882 -389.014761882 Force two-norm initial, final = 1.11702 8.64845e-11 Force max component initial, final = 1.02197 4.32296e-11 Final line search alpha, max atom move = 1 4.32296e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 71.70 Neigh | 0.14052 | 0.14052 | 0.14052 | 0.0 | 10.00 Comm | 0.053703 | 0.053703 | 0.053703 | 0.0 | 3.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.016953 | 0.016953 | 0.016953 | 0.0 | 1.21 Other | | 0.1865 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291404 -388.89671 -388.89671 444.44298 284.064 140.76019 908.50473 -388.89671 0 291500 -388.90844 -388.90844 4.7772513 6.9501088 25.084456 -17.702811 -388.90844 0 291600 -388.90861 -388.90861 14.839782 15.862206 16.087103 12.570037 -388.90861 0 291700 -388.90862 -388.90862 -1.253428 -0.97384861 -1.3927718 -1.3936636 -388.90862 0 291800 -388.90863 -388.90863 -0.46284856 -0.5036639 -0.3923956 -0.49248618 -388.90863 0 291900 -388.90863 -388.90863 -0.0082347602 0.014450391 -0.035979269 -0.0031754024 -388.90863 0 291970 -388.90863 -388.90863 0.0086623672 0.013932542 0.0031387712 0.0089157882 -388.90863 0 Loop time of 1.03744 on 1 procs for 566 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89670955 -388.908625115 -388.908625115 Force two-norm initial, final = 1.19321 4.17367e-05 Force max component initial, final = 1.08076 1.6591e-05 Final line search alpha, max atom move = 1 1.6591e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86005 | 0.86005 | 0.86005 | 0.0 | 82.90 Neigh | 0.091954 | 0.091954 | 0.091954 | 0.0 | 8.86 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 1.64 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.06762 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 291970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291970 -388.80861 -388.80861 434.88033 369.91985 151.73597 782.98516 -388.80861 0 292000 -388.81715 -388.81715 3.9278723 5.1715781 7.1321269 -0.52008809 -388.81715 0 292100 -388.81802 -388.81802 -1.834565 3.0809382 -5.198466 -3.3861672 -388.81802 0 292200 -388.81808 -388.81808 3.3122171 4.4947606 4.9550945 0.48679631 -388.81808 0 292300 -388.81808 -388.81808 -0.2283068 -0.43343412 0.013171974 -0.26465825 -388.81808 0 292400 -388.81808 -388.81808 -0.17125584 0.021140369 -0.26393165 -0.27097623 -388.81808 0 292500 -388.81808 -388.81808 0.0027524595 0.0090078615 0.020891181 -0.021641664 -388.81808 0 292600 -388.81808 -388.81808 0.011382773 0.012158546 0.011017253 0.01097252 -388.81808 0 292700 -388.81808 -388.81808 -0.00091944309 0.0026615927 -0.0055500266 0.0001301047 -388.81808 0 292800 -388.81808 -388.81808 -4.1726522e-06 -1.9534991e-05 4.547008e-06 2.470027e-06 -388.81808 0 292900 -388.81808 -388.81808 -3.3958083e-07 -6.7357162e-07 -8.6088438e-07 5.1571351e-07 -388.81808 0 293000 -388.81808 -388.81808 -1.2136518e-07 -1.1261988e-07 -1.7538459e-07 -7.6091076e-08 -388.81808 0 293062 -388.81808 -388.81808 -2.8278227e-08 -3.2741352e-08 -3.0649094e-08 -2.1444235e-08 -388.81808 0 Loop time of 1.79179 on 1 procs for 1092 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808610194 -388.818081025 -388.818081025 Force two-norm initial, final = 1.08963 6.03875e-11 Force max component initial, final = 0.932302 3.90117e-11 Final line search alpha, max atom move = 1 3.90117e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 79.70 Neigh | 0.10762 | 0.10762 | 0.10762 | 0.0 | 6.01 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 2.63 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.07 Other | | 0.2076 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293062 -388.73404 -388.73404 321.69194 239.24608 85.236127 640.59362 -388.73404 0 293100 -388.74113 -388.74113 7.7504268 7.6518335 8.3311971 7.2682499 -388.74113 0 293200 -388.74198 -388.74198 2.1296401 2.1733888 2.2307734 1.9847581 -388.74198 0 293300 -388.74203 -388.74203 0.95590466 2.5574269 -0.84402105 1.1543081 -388.74203 0 293400 -388.74203 -388.74203 0.79957011 0.21789487 1.2280008 0.95281462 -388.74203 0 293500 -388.74203 -388.74203 -0.24602235 -0.23933506 -0.31459996 -0.18413204 -388.74203 0 293600 -388.74203 -388.74203 -0.062786737 -0.039815371 0.059693893 -0.20823873 -388.74203 0 293700 -388.74203 -388.74203 -0.0040229896 -0.01444699 -0.0011483082 0.0035263299 -388.74203 0 293800 -388.74203 -388.74203 -0.0046673386 -0.0047609587 -0.0051535911 -0.004087466 -388.74203 0 293900 -388.74203 -388.74203 2.2508034e-05 7.9075371e-05 7.6902133e-05 -8.8453403e-05 -388.74203 0 294000 -388.74203 -388.74203 -2.4948928e-06 -3.6254131e-06 -2.3969087e-06 -1.4623566e-06 -388.74203 0 294100 -388.74203 -388.74203 1.9761634e-06 1.8797937e-06 2.6083164e-06 1.4403801e-06 -388.74203 0 294200 -388.74203 -388.74203 -4.5076422e-08 -3.5107607e-08 -5.2889788e-08 -4.723187e-08 -388.74203 0 294270 -388.74203 -388.74203 7.5422008e-09 1.5479312e-09 8.2575103e-09 1.2821161e-08 -388.74203 0 Loop time of 1.86513 on 1 procs for 1208 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734042115 -388.742033502 -388.742033502 Force two-norm initial, final = 0.85787 1.85687e-11 Force max component initial, final = 0.763369 1.52777e-11 Final line search alpha, max atom move = 1 1.52777e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 77.75 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 5.36 Comm | 0.067569 | 0.067569 | 0.067569 | 0.0 | 3.62 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.07 Other | | 0.2458 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 294270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294270 -388.67635 -388.67635 235.3346 201.56697 12.784536 491.65231 -388.67635 0 294300 -388.68243 -388.68243 -29.041124 -23.794434 36.317665 -99.646603 -388.68243 0 294400 -388.68331 -388.68331 5.4848336 4.3857303 3.4415194 8.6272511 -388.68331 0 294500 -388.68334 -388.68334 1.8804659 1.5097795 4.9683557 -0.83673753 -388.68334 0 294600 -388.68334 -388.68334 -0.024685373 -0.012729943 -0.053442638 -0.0078835366 -388.68334 0 294700 -388.68334 -388.68334 -0.14913598 -0.15350699 -0.16203184 -0.13186911 -388.68334 0 294800 -388.68334 -388.68334 -1.8079939e-05 -0.00089088621 -7.441671e-05 0.0009110631 -388.68334 0 294828 -388.68334 -388.68334 -1.0316767e-05 -4.4059642e-06 -1.2857989e-05 -1.3686347e-05 -388.68334 0 Loop time of 0.968912 on 1 procs for 558 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.676349596 -388.683337272 -388.683337272 Force two-norm initial, final = 0.664314 8.98777e-08 Force max component initial, final = 0.586343 2.46441e-08 Final line search alpha, max atom move = 1 2.46441e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67006 | 0.67006 | 0.67006 | 0.0 | 69.16 Neigh | 0.14994 | 0.14994 | 0.14994 | 0.0 | 15.47 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 4.42 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.01415 | 0.01415 | 0.01415 | 0.0 | 1.46 Other | | 0.09182 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294828 -388.63814 -388.63814 149.65404 194.85058 -39.182623 293.29416 -388.63814 0 294900 -388.64231 -388.64231 26.509364 21.811447 24.5143 33.202344 -388.64231 0 295000 -388.64254 -388.64254 -9.0754862 -7.0144628 -11.155942 -9.0560533 -388.64254 0 295100 -388.64255 -388.64255 0.074265258 0.091719217 0.070230894 0.060845662 -388.64255 0 295200 -388.64255 -388.64255 0.10316819 -0.70802686 1.2469982 -0.22946676 -388.64255 0 295300 -388.64255 -388.64255 4.395303e-05 0.035580646 0.0020543372 -0.037503124 -388.64255 0 295400 -388.64255 -388.64255 0.0069702393 0.012098584 0.0046186114 0.0041935226 -388.64255 0 295500 -388.64255 -388.64255 -0.00041137861 0.0010710275 -0.0056840402 0.0033788769 -388.64255 0 295600 -388.64255 -388.64255 -6.2865339e-06 -7.4575338e-06 -3.6124284e-06 -7.7896394e-06 -388.64255 0 295700 -388.64255 -388.64255 -1.0570351e-06 -1.2244324e-06 -4.9253345e-06 2.9786616e-06 -388.64255 0 295797 -388.64255 -388.64255 -3.4696758e-09 -6.5061983e-09 -2.3466403e-09 -1.556189e-09 -388.64255 0 Loop time of 1.54331 on 1 procs for 969 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638138377 -388.642552436 -388.642552436 Force two-norm initial, final = 0.446106 9.24899e-12 Force max component initial, final = 0.350092 7.77008e-12 Final line search alpha, max atom move = 1 7.77008e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 78.27 Neigh | 0.086827 | 0.086827 | 0.086827 | 0.0 | 5.63 Comm | 0.06793 | 0.06793 | 0.06793 | 0.0 | 4.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.07 Other | | 0.1794 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 87 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 : 295797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295797 -388.61434 -388.61434 220.25926 315.31316 -22.36619 367.83081 -388.61434 0 295800 -388.61452 -388.61452 145.56416 153.42198 134.99375 148.27675 -388.61452 0 295900 -388.61843 -388.61843 -6.2717551 -0.87510056 -9.5981084 -8.3420562 -388.61843 0 296000 -388.61855 -388.61855 -0.47957553 -3.3356386 1.2485128 0.64839916 -388.61855 0 296100 -388.61855 -388.61855 0.094123951 -0.50765407 0.18251048 0.60751544 -388.61855 0 296200 -388.61855 -388.61855 0.035666359 0.038217959 0.043997752 0.024783364 -388.61855 0 296300 -388.61855 -388.61855 0.0024623853 -0.0019661144 0.0046663679 0.0046869024 -388.61855 0 296400 -388.61855 -388.61855 0.0038833174 0.00048714696 0.008128069 0.0030347363 -388.61855 0 296500 -388.61855 -388.61855 6.8638524e-05 -0.00014378991 1.1757344e-06 0.00034852975 -388.61855 0 296600 -388.61855 -388.61855 2.4367309e-08 -2.2309212e-07 3.7084227e-07 -7.4648224e-08 -388.61855 0 296700 -388.61855 -388.61855 -1.939328e-08 6.8907566e-09 -1.4711942e-08 -5.0358654e-08 -388.61855 0 296765 -388.61855 -388.61855 1.0438902e-09 5.7443227e-09 3.6810186e-09 -6.2936707e-09 -388.61855 0 Loop time of 1.54676 on 1 procs for 968 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614338885 -388.618549344 -388.618549344 Force two-norm initial, final = 0.593214 1.42135e-11 Force max component initial, final = 0.439339 7.51711e-12 Final line search alpha, max atom move = 1 7.51711e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2728 | 1.2728 | 1.2728 | 0.0 | 82.29 Neigh | 0.085422 | 0.085422 | 0.085422 | 0.0 | 5.52 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 2.94 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.07 Other | | 0.142 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296765 -388.60888 -388.60888 195.3305 264.84009 -17.32541 338.47682 -388.60888 0 296800 -388.61125 -388.61125 -107.14795 -147.70993 -12.094852 -161.63907 -388.61125 0 296900 -388.61204 -388.61204 3.7964226 1.2821064 1.1492141 8.9579473 -388.61204 0 297000 -388.61207 -388.61207 -0.99159035 -0.76303085 -0.91693078 -1.2948094 -388.61207 0 297100 -388.61207 -388.61207 -1.5146579 -1.538919 -1.6284558 -1.3765988 -388.61207 0 297200 -388.61207 -388.61207 -0.33357647 -0.43450884 -0.2867708 -0.27944977 -388.61207 0 297300 -388.61207 -388.61207 -0.0087744996 -0.028959321 -0.0037753815 0.0064112038 -388.61207 0 297400 -388.61207 -388.61207 -1.1874667e-05 -6.1730913e-05 -2.9869328e-05 5.5976238e-05 -388.61207 0 297469 -388.61207 -388.61207 3.1352075e-07 7.1670974e-06 -9.0601902e-06 2.833655e-06 -388.61207 0 Loop time of 1.43538 on 1 procs for 704 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60887669 -388.612071295 -388.612071295 Force two-norm initial, final = 0.522225 8.57599e-08 Force max component initial, final = 0.404575 1.97313e-08 Final line search alpha, max atom move = 1 1.97313e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 78.85 Neigh | 0.109 | 0.109 | 0.109 | 0.0 | 7.59 Comm | 0.020297 | 0.020297 | 0.020297 | 0.0 | 1.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.1733 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 107 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297469 -388.61129 -388.61129 84.353722 58.618261 -10.33727 204.78018 -388.61129 0 297500 -388.61195 -388.61195 -74.84006 -84.612446 -25.217745 -114.68999 -388.61195 0 297600 -388.61323 -388.61323 27.364542 42.665744 20.673311 18.754572 -388.61323 0 297700 -388.61331 -388.61331 -1.8700638 -1.8763661 -1.9016047 -1.8322207 -388.61331 0 297800 -388.61331 -388.61331 -0.38865318 -0.40989954 -0.80736547 0.051305485 -388.61331 0 297900 -388.61332 -388.61332 -0.049749272 -0.054010982 -0.045155755 -0.05008108 -388.61332 0 298000 -388.61332 -388.61332 -0.00021499909 -0.00027054688 -0.00020286907 -0.00017158133 -388.61332 0 298100 -388.61332 -388.61332 -1.865173e-06 -3.0229214e-06 -2.4855384e-06 -8.7059267e-08 -388.61332 0 298200 -388.61332 -388.61332 -8.5420642e-08 -1.7400194e-07 -8.1640901e-08 -6.1908047e-10 -388.61332 0 298291 -388.61332 -388.61332 8.7052019e-09 -4.5201767e-09 2.1722098e-08 8.9136844e-09 -388.61332 0 Loop time of 1.81094 on 1 procs for 822 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611291586 -388.613315799 -388.613315799 Force two-norm initial, final = 0.257784 3.20053e-11 Force max component initial, final = 0.244971 2.60152e-11 Final line search alpha, max atom move = 1 2.60152e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 76.47 Neigh | 0.10756 | 0.10756 | 0.10756 | 0.0 | 5.94 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 5.53 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.06 Other | | 0.2173 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298291 -388.61542 -388.61542 -49.219971 -16.244614 2.6836229 -134.09892 -388.61542 0 298300 -388.61555 -388.61555 2.1085568 4.1821657 10.604658 -8.4611533 -388.61555 0 298400 -388.61574 -388.61574 -0.661334 -0.69358502 -1.6003578 0.30994078 -388.61574 0 298500 -388.61575 -388.61575 -0.10982715 0.13763695 -0.24178345 -0.22533497 -388.61575 0 298600 -388.61575 -388.61575 0.023047172 0.19577498 -0.12650314 -0.00013032855 -388.61575 0 298648 -388.61575 -388.61575 -0.0090969748 -0.012623407 -0.013228778 -0.0014387393 -388.61575 0 Loop time of 0.786621 on 1 procs for 357 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615424733 -388.615747728 -388.615747728 Force two-norm initial, final = 0.163064 2.23385e-05 Force max component initial, final = 0.16057 1.58357e-05 Final line search alpha, max atom move = 1 1.58357e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5904 | 0.5904 | 0.5904 | 0.0 | 75.05 Neigh | 0.11406 | 0.11406 | 0.11406 | 0.0 | 14.50 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 3.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.06 Other | | 0.05355 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14134 ave 14134 max 14134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14134 Ave neighs/atom = 121.845 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 : 298648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298648 -388.61778 -388.61778 -80.532873 -61.396333 25.645562 -205.84785 -388.61778 0 298700 -388.61873 -388.61873 -37.066544 -37.314542 -26.337293 -47.547796 -388.61873 0 298800 -388.6188 -388.6188 -2.5344909 9.8432503 -4.5893002 -12.857423 -388.6188 0 298900 -388.61881 -388.61881 -1.03737 -1.0597806 -1.4253562 -0.62697311 -388.61881 0 299000 -388.61881 -388.61881 -0.018922178 0.27480663 -0.38772918 0.056156014 -388.61881 0 299100 -388.61881 -388.61881 -0.012803516 0.15330289 0.040184905 -0.23189834 -388.61881 0 299200 -388.61881 -388.61881 -0.0099416701 -0.014242952 -0.0043638794 -0.011218179 -388.61881 0 299300 -388.61881 -388.61881 -4.3548406e-05 9.1047097e-06 -0.00078304639 0.00064329646 -388.61881 0 299354 -388.61881 -388.61881 -3.0551844e-07 2.2146419e-05 -8.6293674e-06 -1.4433607e-05 -388.61881 0 Loop time of 1.56453 on 1 procs for 706 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.617784909 -388.618811693 -388.618811693 Force two-norm initial, final = 0.263181 5.94593e-08 Force max component initial, final = 0.246422 2.65014e-08 Final line search alpha, max atom move = 0.5 1.32507e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 77.25 Neigh | 0.10593 | 0.10593 | 0.10593 | 0.0 | 6.77 Comm | 0.068689 | 0.068689 | 0.068689 | 0.0 | 4.39 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.05 Other | | 0.1804 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 299354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299354 -388.62564 -388.62564 -211.63762 -317.17498 45.237282 -362.97517 -388.62564 0 299400 -388.62893 -388.62893 -94.450411 -129.05591 -64.191979 -90.103345 -388.62893 0 299500 -388.62925 -388.62925 -7.3332712 -2.1311173 -14.868344 -5.0003526 -388.62925 0 299600 -388.62926 -388.62926 -2.3940774 -3.4605315 -4.1263761 0.40467547 -388.62926 0 299700 -388.62927 -388.62927 -2.1047953 0.063553049 -4.3666921 -2.0112468 -388.62927 0 299800 -388.62929 -388.62929 -0.26912382 -0.14990245 -0.21805013 -0.4394189 -388.62929 0 299900 -388.62929 -388.62929 -0.050013245 -0.070397444 -0.020410702 -0.059231588 -388.62929 0 300000 -388.62929 -388.62929 -0.006927134 -0.010636031 -0.0046248913 -0.0055204799 -388.62929 0 300100 -388.62929 -388.62929 -0.00016076463 -0.00017617986 -0.00014920924 -0.0001569048 -388.62929 0 300200 -388.62929 -388.62929 6.6296978e-08 4.8592156e-06 2.2187986e-06 -6.8791233e-06 -388.62929 0 300300 -388.62929 -388.62929 -4.3743831e-08 -5.6232092e-08 7.4715321e-08 -1.4971472e-07 -388.62929 0 300374 -388.62929 -388.62929 -2.1517163e-09 -3.5474288e-09 1.7161346e-09 -4.6238547e-09 -388.62929 0 Loop time of 2.20594 on 1 procs for 1020 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625640429 -388.629288115 -388.629288115 Force two-norm initial, final = 0.587926 1.17577e-11 Force max component initial, final = 0.434349 5.53269e-12 Final line search alpha, max atom move = 1 5.53269e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 75.86 Neigh | 0.14949 | 0.14949 | 0.14949 | 0.0 | 6.78 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 5.16 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.05 Other | | 0.2677 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300374 -388.65185 -388.65185 -288.85163 -319.08543 -15.653006 -531.81647 -388.65185 0 300400 -388.65774 -388.65774 -99.290843 -62.510071 -123.77901 -111.58344 -388.65774 0 300500 -388.66174 -388.66174 -54.880004 -25.687949 -50.535997 -88.416066 -388.66174 0 300600 -388.66192 -388.66192 1.5616999 1.640124 1.6529285 1.3920472 -388.66192 0 300700 -388.66195 -388.66195 -0.87724016 -1.1099316 -0.78885932 -0.73292954 -388.66195 0 300800 -388.66195 -388.66195 0.1542351 0.69759713 -0.12763091 -0.10726092 -388.66195 0 300900 -388.66195 -388.66195 0.14246908 0.27589341 0.076438721 0.075075114 -388.66195 0 301000 -388.66195 -388.66195 0.090497634 0.19619528 0.11661849 -0.041320863 -388.66195 0 301100 -388.66195 -388.66195 -0.040159235 -0.26212705 -0.015748957 0.15739831 -388.66195 0 301200 -388.66195 -388.66195 -8.5111822e-05 -0.00048546212 0.00074117923 -0.00051105258 -388.66195 0 301300 -388.66195 -388.66195 -1.2733142e-05 -1.390293e-05 -1.387929e-05 -1.0417208e-05 -388.66195 0 301400 -388.66195 -388.66195 -1.9207578e-06 -1.8227276e-06 -2.301552e-06 -1.6379939e-06 -388.66195 0 301500 -388.66195 -388.66195 -1.2272165e-08 -1.7317225e-08 -1.116076e-08 -8.3385095e-09 -388.66195 0 301600 -388.66195 -388.66195 2.5400276e-09 1.2754703e-09 3.2208245e-09 3.1237879e-09 -388.66195 0 301650 -388.66195 -388.66195 -7.7241788e-11 1.1796906e-09 1.7258157e-09 -3.1372318e-09 -388.66195 0 Loop time of 3.21666 on 1 procs for 1276 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65184705 -388.661948819 -388.661948819 Force two-norm initial, final = 0.755658 6.83178e-12 Force max component initial, final = 0.635889 3.75283e-12 Final line search alpha, max atom move = 1 3.75283e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5897 | 2.5897 | 2.5897 | 0.0 | 80.51 Neigh | 0.2593 | 0.2593 | 0.2593 | 0.0 | 8.06 Comm | 0.096556 | 0.096556 | 0.096556 | 0.0 | 3.00 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.05 Other | | 0.2694 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301650 -388.70891 -388.70891 -169.43448 -169.31725 -39.248689 -299.73751 -388.70891 0 301700 -388.7148 -388.7148 12.274926 10.962503 18.78536 7.0769129 -388.7148 0 301800 -388.71537 -388.71537 -5.2206174 -3.103486 -9.1617415 -3.3966248 -388.71537 0 301900 -388.71539 -388.71539 -1.7496695 -1.338964 -1.1426888 -2.7673556 -388.71539 0 302000 -388.71539 -388.71539 0.64850405 0.79191743 0.26366692 0.88992779 -388.71539 0 302100 -388.71539 -388.71539 -0.014342154 -0.16695389 0.1108225 0.013104936 -388.71539 0 302200 -388.71539 -388.71539 0.0085002947 0.012126513 -0.00061201243 0.013986383 -388.71539 0 302300 -388.71539 -388.71539 0.00057864983 0.0006507007 0.00054627602 0.00053897278 -388.71539 0 302400 -388.71539 -388.71539 -3.146808e-08 -2.8699512e-07 1.463512e-07 4.623968e-08 -388.71539 0 302500 -388.71539 -388.71539 -5.7709123e-09 1.604664e-08 -3.3290715e-08 -6.8662013e-11 -388.71539 0 302565 -388.71539 -388.71539 5.1417515e-09 9.3638641e-09 5.7665852e-09 2.9480512e-10 -388.71539 0 Loop time of 1.96881 on 1 procs for 915 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708910715 -388.71539277 -388.71539277 Force two-norm initial, final = 0.442421 1.40698e-11 Force max component initial, final = 0.357835 1.11689e-11 Final line search alpha, max atom move = 1 1.11689e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5548 | 1.5548 | 1.5548 | 0.0 | 78.97 Neigh | 0.09153 | 0.09153 | 0.09153 | 0.0 | 4.65 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 2.22 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.05 Other | | 0.2776 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 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 : 302565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302565 -388.78017 -388.78017 -254.46225 -220.36979 -118.14946 -424.86748 -388.78017 0 302600 -388.78628 -388.78628 -18.15255 40.466233 -84.525795 -10.398087 -388.78628 0 302700 -388.78715 -388.78715 -0.22209693 14.365382 -15.516339 0.48466632 -388.78715 0 302800 -388.78719 -388.78719 1.7115671 0.28655961 2.9405639 1.9075779 -388.78719 0 302900 -388.78719 -388.78719 1.284709 1.9329436 0.69421696 1.2269663 -388.78719 0 303000 -388.78719 -388.78719 -0.0028083091 0.025062565 -0.011452696 -0.022034796 -388.78719 0 303100 -388.78719 -388.78719 -0.39911024 -0.38470679 -0.53971996 -0.27290395 -388.78719 0 303200 -388.78719 -388.78719 0.00037583235 -0.00013621115 -0.00086654059 0.0021302488 -388.78719 0 303300 -388.78719 -388.78719 1.4536733e-06 -1.6262264e-05 -3.4126058e-06 2.403589e-05 -388.78719 0 303400 -388.78719 -388.78719 -1.991812e-08 -4.9900351e-07 5.538318e-07 -1.1458266e-07 -388.78719 0 303487 -388.78719 -388.78719 2.9104494e-08 -2.0829729e-09 9.161158e-08 -2.2151253e-09 -388.78719 0 Loop time of 1.41802 on 1 procs for 922 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.780167614 -388.78718813 -388.78718813 Force two-norm initial, final = 0.620433 1.20621e-10 Force max component initial, final = 0.50678 1.09183e-10 Final line search alpha, max atom move = 1 1.09183e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 78.27 Neigh | 0.048305 | 0.048305 | 0.048305 | 0.0 | 3.41 Comm | 0.083896 | 0.083896 | 0.083896 | 0.0 | 5.92 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.07 Other | | 0.1747 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 303487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303487 -388.86579 -388.86579 -287.3516 -226.50885 -126.32757 -509.21836 -388.86579 0 303500 -388.87118 -388.87118 65.01469 57.622817 21.083522 116.33773 -388.87118 0 303600 -388.87297 -388.87297 4.6912645 9.108998 -9.9869697 14.951765 -388.87297 0 303700 -388.87304 -388.87304 -2.361887 -2.159828 -1.8496195 -3.0762135 -388.87304 0 303800 -388.87304 -388.87304 0.44177946 0.43569401 0.5221137 0.36753067 -388.87304 0 303900 -388.87304 -388.87304 0.3738506 0.37446186 0.36439866 0.38269127 -388.87304 0 304000 -388.87304 -388.87304 0.00090227875 0.002261405 -0.0060808174 0.0065262486 -388.87304 0 304100 -388.87304 -388.87304 1.2041566e-06 0.00015974044 1.3335962e-08 -0.00015614131 -388.87304 0 304200 -388.87304 -388.87304 1.0899312e-06 1.6005709e-06 8.9559843e-07 7.736244e-07 -388.87304 0 304300 -388.87304 -388.87304 -3.152632e-08 -3.3542781e-08 -3.1410679e-08 -2.9625498e-08 -388.87304 0 304361 -388.87304 -388.87304 -1.2882171e-08 6.7507105e-09 -2.8266244e-08 -1.7130979e-08 -388.87304 0 Loop time of 1.82012 on 1 procs for 874 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.865793724 -388.873039839 -388.873039839 Force two-norm initial, final = 0.718641 4.10169e-11 Force max component initial, final = 0.606939 3.36653e-11 Final line search alpha, max atom move = 1 3.36653e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.4924 | 1.4924 | 0.0 | 82.00 Neigh | 0.091074 | 0.091074 | 0.091074 | 0.0 | 5.00 Comm | 0.043125 | 0.043125 | 0.043125 | 0.0 | 2.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.1925 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 304361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304361 -388.96462 -388.96462 -403.68285 -364.35811 -165.50204 -681.18838 -388.96462 0 304400 -388.97519 -388.97519 -31.804996 -12.959909 -45.375304 -37.079775 -388.97519 0 304500 -388.97613 -388.97613 4.0132321 -6.4356121 5.6061452 12.869163 -388.97613 0 304600 -388.97621 -388.97621 -3.9420702 1.4604333 14.242994 -27.529638 -388.97621 0 304700 -388.97624 -388.97624 -6.7795186 -6.609727 -8.1422507 -5.5865782 -388.97624 0 304800 -388.97624 -388.97624 0.43139905 0.39681658 0.8941004 0.0032801501 -388.97624 0 304900 -388.97624 -388.97624 0.02443315 0.016737064 0.014810871 0.041751515 -388.97624 0 305000 -388.97624 -388.97624 0.11246302 0.2450178 0.080430664 0.011940603 -388.97624 0 305100 -388.97624 -388.97624 0.015931633 0.019350438 0.021765781 0.0066786797 -388.97624 0 305200 -388.97624 -388.97624 -0.00027605461 0.0068704863 -0.0026235041 -0.0050751461 -388.97624 0 305265 -388.97624 -388.97624 9.8094504e-07 3.3863989e-05 -9.7160456e-06 -2.1205108e-05 -388.97624 0 Loop time of 1.674 on 1 procs for 904 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964622086 -388.97624361 -388.97624361 Force two-norm initial, final = 0.980451 1.28362e-07 Force max component initial, final = 0.811334 4.02968e-08 Final line search alpha, max atom move = 1 4.02968e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 78.74 Neigh | 0.16241 | 0.16241 | 0.16241 | 0.0 | 9.70 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 6.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.08385 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305265 -389.0862 -389.0862 -422.39002 -260.64727 -133.51389 -873.0089 -389.0862 0 305300 -389.09661 -389.09661 -84.061985 -153.7878 -59.959592 -38.438558 -389.09661 0 305400 -389.09765 -389.09765 -3.3769162 -2.6046941 -4.4187084 -3.1073459 -389.09765 0 305500 -389.09777 -389.09777 -1.0084293 -0.042223393 -1.7906389 -1.1924255 -389.09777 0 305600 -389.09777 -389.09777 0.0072316636 0.0093413716 0.067932701 -0.055579081 -389.09777 0 305700 -389.09778 -389.09778 -0.063142617 -0.24802104 -0.13612053 0.19471373 -389.09778 0 305800 -389.09778 -389.09778 -0.11448711 -0.11845526 -0.14052281 -0.084483249 -389.09778 0 305900 -389.09778 -389.09778 -0.011837738 0.059902867 -0.095149733 -0.00026634921 -389.09778 0 306000 -389.09778 -389.09778 0.010959804 -0.00162088 0.016179256 0.018321034 -389.09778 0 306100 -389.09778 -389.09778 0.0043263865 0.0036750624 0.0052668477 0.0040372494 -389.09778 0 306200 -389.09778 -389.09778 1.335541e-06 -1.2444836e-05 1.8386212e-05 -1.9347538e-06 -389.09778 0 306300 -389.09778 -389.09778 1.3389946e-07 -1.7224734e-07 3.5770867e-07 2.1623704e-07 -389.09778 0 306400 -389.09778 -389.09778 -3.040546e-07 -2.8244145e-07 -3.1724635e-07 -3.1247601e-07 -389.09778 0 306473 -389.09778 -389.09778 2.4118879e-08 1.6835891e-08 4.2447929e-08 1.3072816e-08 -389.09778 0 Loop time of 2.26356 on 1 procs for 1208 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086202594 -389.097775213 -389.097775213 Force two-norm initial, final = 1.13787 5.87415e-11 Force max component initial, final = 1.03874 5.04638e-11 Final line search alpha, max atom move = 1 5.04638e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7547 | 1.7547 | 1.7547 | 0.0 | 77.52 Neigh | 0.14003 | 0.14003 | 0.14003 | 0.0 | 6.19 Comm | 0.080204 | 0.080204 | 0.080204 | 0.0 | 3.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.91 Other | | 0.2678 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306473 -389.2128 -389.2128 -337.16489 -129.99981 -124.59356 -756.90131 -389.2128 0 306500 -389.22062 -389.22062 -139.86474 -234.60344 -110.10618 -74.884594 -389.22062 0 306600 -389.22134 -389.22134 -13.980077 -9.1764429 -21.121927 -11.64186 -389.22134 0 306700 -389.22136 -389.22136 -0.45228662 -1.0040046 -0.12376501 -0.22909023 -389.22136 0 306800 -389.22136 -389.22136 -0.080527896 -0.18018642 -0.020743585 -0.040653681 -389.22136 0 306900 -389.22136 -389.22136 0.00057625614 -0.0013966423 -0.0091432173 0.012268628 -389.22136 0 307000 -389.22136 -389.22136 -0.00074916681 -0.0044885278 0.00081967018 0.0014213572 -389.22136 0 307100 -389.22136 -389.22136 0.0057428718 0.0046582764 0.0061779528 0.0063923863 -389.22136 0 307101 -389.22136 -389.22136 -0.00088144764 -0.0080470721 0.0077848472 -0.002382118 -389.22136 0 Loop time of 1.21631 on 1 procs for 628 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212804982 -389.221356706 -389.221356706 Force two-norm initial, final = 0.971947 1.38528e-05 Force max component initial, final = 0.899861 9.55963e-06 Final line search alpha, max atom move = 1 9.55963e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99574 | 0.99574 | 0.99574 | 0.0 | 81.87 Neigh | 0.075361 | 0.075361 | 0.075361 | 0.0 | 6.20 Comm | 0.033767 | 0.033767 | 0.033767 | 0.0 | 2.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.1107 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307101 -389.32801 -389.32801 -247.60929 -63.614565 -75.586121 -603.6272 -389.32801 0 307200 -389.33403 -389.33403 -6.4244735 -6.6978421 -6.6350796 -5.9404987 -389.33403 0 307300 -389.33413 -389.33413 0.17452425 0.23401429 0.11203188 0.17752658 -389.33413 0 307400 -389.33413 -389.33413 0.3832763 0.077840222 0.56530538 0.50668331 -389.33413 0 307500 -389.33413 -389.33413 -0.060155249 -0.090181829 -0.062882754 -0.027401165 -389.33413 0 307600 -389.33413 -389.33413 0.010382793 0.0087048744 0.0096512174 0.012792286 -389.33413 0 307700 -389.33413 -389.33413 0.00075319976 -0.0054389535 -0.0016787217 0.0093772744 -389.33413 0 307800 -389.33413 -389.33413 -0.00042458332 -0.00044308798 -0.00041353922 -0.00041712276 -389.33413 0 307900 -389.33413 -389.33413 1.3559911e-07 7.0157479e-06 -1.4168191e-05 7.5592403e-06 -389.33413 0 308000 -389.33413 -389.33413 -2.0112222e-08 -4.223571e-08 -2.180109e-08 3.7001335e-09 -389.33413 0 308089 -389.33413 -389.33413 6.1333409e-09 3.9004226e-09 1.5293343e-09 1.2970266e-08 -389.33413 0 Loop time of 1.46515 on 1 procs for 988 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328010767 -389.334128865 -389.334128865 Force two-norm initial, final = 0.774314 1.96783e-11 Force max component initial, final = 0.717243 1.54145e-11 Final line search alpha, max atom move = 1 1.54145e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 82.04 Neigh | 0.061383 | 0.061383 | 0.061383 | 0.0 | 4.19 Comm | 0.075283 | 0.075283 | 0.075283 | 0.0 | 5.14 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.1253 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 308089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308089 -389.4241 -389.4241 -222.87138 -87.600967 -104.5186 -476.49457 -389.4241 0 308100 -389.42782 -389.42782 54.947212 31.263329 21.174236 112.40407 -389.42782 0 308200 -389.42848 -389.42848 6.90597 11.710452 6.8955317 2.1119269 -389.42848 0 308300 -389.4285 -389.4285 -0.16741368 -0.15997885 -0.087509667 -0.25475253 -389.4285 0 308400 -389.4285 -389.4285 -0.37306974 -0.26899617 -0.35797302 -0.49224004 -389.4285 0 308500 -389.4285 -389.4285 0.013032653 0.010570275 0.014827934 0.013699749 -389.4285 0 308600 -389.4285 -389.4285 0.00081385499 0.00032154147 0.0017108583 0.00040916522 -389.4285 0 308654 -389.4285 -389.4285 -0.00023660525 -0.00028814461 -0.00015293081 -0.00026874033 -389.4285 0 Loop time of 1.05351 on 1 procs for 565 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424097441 -389.428501329 -389.428501329 Force two-norm initial, final = 0.631285 5.02506e-07 Force max component initial, final = 0.56596 3.42069e-07 Final line search alpha, max atom move = 1 3.42069e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73176 | 0.73176 | 0.73176 | 0.0 | 69.46 Neigh | 0.056031 | 0.056031 | 0.056031 | 0.0 | 5.32 Comm | 0.068355 | 0.068355 | 0.068355 | 0.0 | 6.49 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.1966 | | | 18.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 308654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308654 -389.49756 -389.49756 -112.49699 13.535485 -71.973138 -279.05331 -389.49756 0 308700 -389.49943 -389.49943 -2.2928766 -1.106065 -1.1481351 -4.6244298 -389.49943 0 308800 -389.49949 -389.49949 -0.45511003 -0.23469185 -0.68679128 -0.44384696 -389.49949 0 308900 -389.49949 -389.49949 -0.5676191 -0.11463054 -0.7207578 -0.86746898 -389.49949 0 309000 -389.49949 -389.49949 -0.13089733 -0.25957007 0.1467029 -0.27982482 -389.49949 0 309100 -389.49949 -389.49949 -0.0086668681 -0.0026921275 -0.018011971 -0.0052965055 -389.49949 0 309200 -389.49949 -389.49949 -0.00057481287 -0.00081429413 -0.00042410222 -0.00048604226 -389.49949 0 309300 -389.49949 -389.49949 -5.1979554e-05 -9.792137e-05 -1.2879527e-05 -4.5137764e-05 -389.49949 0 309400 -389.49949 -389.49949 1.3519628e-07 -5.1017429e-07 1.6217739e-06 -7.0601076e-07 -389.49949 0 309438 -389.49949 -389.49949 -1.529507e-08 1.738838e-08 2.5430889e-08 -8.8704478e-08 -389.49949 0 Loop time of 1.69481 on 1 procs for 784 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497561454 -389.499490458 -389.499490458 Force two-norm initial, final = 0.377044 1.64397e-10 Force max component initial, final = 0.331327 1.05332e-10 Final line search alpha, max atom move = 1 1.05332e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 79.47 Neigh | 0.046818 | 0.046818 | 0.046818 | 0.0 | 2.76 Comm | 0.063357 | 0.063357 | 0.063357 | 0.0 | 3.74 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.028745 | 0.028745 | 0.028745 | 0.0 | 1.70 Other | | 0.2088 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 309438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309438 -389.53871 -389.53871 -58.039545 67.78376 -8.5592568 -233.34314 -389.53871 0 309500 -389.53936 -389.53936 3.1815652 2.9840541 3.5102367 3.0504048 -389.53936 0 309600 -389.53939 -389.53939 0.9568191 0.46012531 1.2268458 1.1834863 -389.53939 0 309700 -389.53939 -389.53939 0.45903877 -0.030979877 0.60268045 0.80541572 -389.53939 0 309800 -389.53939 -389.53939 -0.26501367 -0.28450042 -0.23789387 -0.27264673 -389.53939 0 309900 -389.53939 -389.53939 -0.20374145 -0.24437892 -0.16321943 -0.20362601 -389.53939 0 310000 -389.53939 -389.53939 -0.0029805517 -0.0033931661 -0.0023135957 -0.0032348932 -389.53939 0 310056 -389.53939 -389.53939 -0.0040571708 -0.0042904406 -0.006578846 -0.0013022258 -389.53939 0 Loop time of 1.10731 on 1 procs for 618 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538705043 -389.539390051 -389.539390051 Force two-norm initial, final = 0.299105 9.78962e-06 Force max component initial, final = 0.277004 7.80915e-06 Final line search alpha, max atom move = 1 7.80915e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9052 | 0.9052 | 0.9052 | 0.0 | 81.75 Neigh | 0.065373 | 0.065373 | 0.065373 | 0.0 | 5.90 Comm | 0.07419 | 0.07419 | 0.07419 | 0.0 | 6.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.06179 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 310056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310056 -389.5449 -389.5449 56.535137 79.308443 54.632343 35.664626 -389.5449 0 310100 -389.54497 -389.54497 4.146822 6.5586861 1.5959398 4.28584 -389.54497 0 310200 -389.54497 -389.54497 0.029405557 0.031424786 -0.08522186 0.14201374 -389.54497 0 310300 -389.54497 -389.54497 0.023596602 0.0088675071 -0.065527718 0.12745002 -389.54497 0 310400 -389.54497 -389.54497 0.032355212 0.014994985 0.02733479 0.054735862 -389.54497 0 310500 -389.54497 -389.54497 -0.00088195492 -0.00096224507 -0.00093735345 -0.00074626625 -389.54497 0 310600 -389.54497 -389.54497 -4.1649969e-05 -5.2827322e-05 -3.9996499e-05 -3.2126085e-05 -389.54497 0 310700 -389.54497 -389.54497 -1.4121004e-06 1.4195922e-08 -8.559883e-07 -3.3945087e-06 -389.54497 0 310800 -389.54497 -389.54497 -1.5107825e-07 -1.6559628e-07 -1.2412119e-07 -1.6351728e-07 -389.54497 0 310900 -389.54497 -389.54497 2.2037272e-08 2.3407826e-08 1.1754168e-08 3.0949823e-08 -389.54497 0 310977 -389.54497 -389.54497 -3.1877551e-09 -3.4569509e-09 -3.5839216e-09 -2.5223928e-09 -389.54497 0 Loop time of 1.49683 on 1 procs for 921 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544897549 -389.544966142 -389.544966142 Force two-norm initial, final = 0.12606 6.74067e-12 Force max component initial, final = 0.0941395 4.2543e-12 Final line search alpha, max atom move = 1 4.2543e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 86.77 Neigh | 0.0039234 | 0.0039234 | 0.0039234 | 0.0 | 0.26 Comm | 0.057213 | 0.057213 | 0.057213 | 0.0 | 3.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.013102 | 0.013102 | 0.013102 | 0.0 | 0.88 Other | | 0.1237 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 310977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310977 -389.52061 -389.52061 85.140368 35.143676 65.578413 154.69902 -389.52061 0 311000 -389.52119 -389.52119 37.978494 21.413285 39.007707 53.51449 -389.52119 0 311100 -389.52124 -389.52124 0.45429988 -0.68004926 0.44221063 1.6007383 -389.52124 0 311200 -389.52124 -389.52124 -0.95727505 -0.95517556 -0.51201046 -1.4046391 -389.52124 0 311300 -389.52124 -389.52124 -0.043221817 -0.2011164 0.10685532 -0.035404373 -389.52124 0 311400 -389.52124 -389.52124 -0.061463059 -0.088035438 -0.055802167 -0.040551571 -389.52124 0 311500 -389.52124 -389.52124 0.00016361757 0.00026105577 0.00015608674 7.3710189e-05 -389.52124 0 311600 -389.52124 -389.52124 -1.9302989e-06 1.1693024e-05 -2.372293e-06 -1.5111628e-05 -389.52124 0 311700 -389.52124 -389.52124 -3.5373678e-08 -3.2580379e-08 -4.3781716e-08 -2.9758939e-08 -389.52124 0 311764 -389.52124 -389.52124 -2.8949415e-08 -3.3980993e-08 -2.6823617e-08 -2.6043635e-08 -389.52124 0 Loop time of 1.04187 on 1 procs for 787 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520610644 -389.521235673 -389.521235673 Force two-norm initial, final = 0.22362 6.19072e-11 Force max component initial, final = 0.183641 4.03453e-11 Final line search alpha, max atom move = 1 4.03453e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86357 | 0.86357 | 0.86357 | 0.0 | 82.89 Neigh | 0.036152 | 0.036152 | 0.036152 | 0.0 | 3.47 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 2.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.07 Other | | 0.1113 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 311764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311764 -389.47493 -389.47493 91.03217 -0.52360884 71.76774 201.85238 -389.47493 0 311800 -389.47599 -389.47599 -0.2470696 -5.3579846 1.8855533 2.7312225 -389.47599 0 311900 -389.47601 -389.47601 -0.75198783 -1.6556904 -0.4143498 -0.18592325 -389.47601 0 312000 -389.47601 -389.47601 -0.30956375 -0.37347217 -0.36157268 -0.19364641 -389.47601 0 312100 -389.47601 -389.47601 -0.19866282 -0.17079309 -0.18106592 -0.24412944 -389.47601 0 312200 -389.47601 -389.47601 -0.019234029 -0.045969444 -0.078606378 0.066873734 -389.47601 0 312300 -389.47601 -389.47601 0.00083725007 0.026897204 -0.024905141 0.00051968725 -389.47601 0 312400 -389.47601 -389.47601 0.0012639508 -0.0065266583 -0.0021241552 0.012442666 -389.47601 0 312500 -389.47601 -389.47601 0.0053457773 0.0057963367 0.0053349159 0.0049060794 -389.47601 0 312600 -389.47601 -389.47601 0.00017713557 0.00017242416 0.00031898816 3.999439e-05 -389.47601 0 312700 -389.47601 -389.47601 -7.5556155e-08 -9.951862e-08 1.1503316e-07 -2.42183e-07 -389.47601 0 312800 -389.47601 -389.47601 2.6460594e-08 4.3964921e-08 -2.812346e-07 3.1665146e-07 -389.47601 0 312900 -389.47601 -389.47601 -6.9663441e-10 -1.883868e-09 -1.3947658e-09 1.1887306e-09 -389.47601 0 312948 -389.47601 -389.47601 -2.0332674e-09 2.377651e-09 -3.6354934e-09 -4.84196e-09 -389.47601 0 Loop time of 1.60399 on 1 procs for 1184 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47492938 -389.47601286 -389.47601286 Force two-norm initial, final = 0.284179 9.10103e-12 Force max component initial, final = 0.239646 5.74827e-12 Final line search alpha, max atom move = 1 5.74827e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 84.57 Neigh | 0.058628 | 0.058628 | 0.058628 | 0.0 | 3.66 Comm | 0.091638 | 0.091638 | 0.091638 | 0.0 | 5.71 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.07 Other | | 0.09601 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 312948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312948 -389.42546 -389.42546 24.564108 -12.892586 -103.56946 190.15437 -389.42546 0 313000 -389.42608 -389.42608 -5.1791891 -5.7703355 -5.2668122 -4.5004197 -389.42608 0 313100 -389.42609 -389.42609 0.77116041 1.9306863 0.38892429 -0.0061293965 -389.42609 0 313200 -389.42609 -389.42609 0.52323625 0.43657164 0.63370825 0.49942885 -389.42609 0 313300 -389.42609 -389.42609 0.015990607 0.40492953 -0.32922045 -0.027737264 -389.42609 0 313400 -389.42609 -389.42609 -0.00047876595 0.0018439873 -0.0021634597 -0.0011168255 -389.42609 0 313500 -389.42609 -389.42609 0.0002233147 -0.0006021203 0.0030916614 -0.001819597 -389.42609 0 313600 -389.42609 -389.42609 -5.3114784e-05 -0.00011436134 9.4261707e-05 -0.00013924472 -389.42609 0 313700 -389.42609 -389.42609 2.2723612e-06 2.3822401e-06 2.4538154e-06 1.9810283e-06 -389.42609 0 313800 -389.42609 -389.42609 -3.0739481e-08 -5.8526409e-08 -2.4179399e-08 -9.5126349e-09 -389.42609 0 313842 -389.42609 -389.42609 -1.0941322e-08 -3.5087175e-09 -1.1005132e-08 -1.8310118e-08 -389.42609 0 Loop time of 1.36547 on 1 procs for 894 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425457617 -389.426092124 -389.426092124 Force two-norm initial, final = 0.273314 3.03834e-11 Force max component initial, final = 0.225788 2.17374e-11 Final line search alpha, max atom move = 1 2.17374e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.195 | 1.195 | 1.195 | 0.0 | 87.51 Neigh | 0.011895 | 0.011895 | 0.011895 | 0.0 | 0.87 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.14 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1148 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 313842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313842 -389.35687 -389.35687 155.2285 -14.732077 96.634532 383.78304 -389.35687 0 313900 -389.35912 -389.35912 -8.4501426 -84.069176 84.216229 -25.497481 -389.35912 0 314000 -389.35917 -389.35917 -6.2922569 -5.3697969 -10.607131 -2.8998423 -389.35917 0 314100 -389.35917 -389.35917 -0.44278511 -0.40036455 0.12163211 -1.0496229 -389.35917 0 314200 -389.35917 -389.35917 -0.061047274 -0.11433985 -0.066904589 -0.0018973796 -389.35917 0 314300 -389.35917 -389.35917 -0.54367392 -0.317373 -0.48655482 -0.82709394 -389.35917 0 314400 -389.35917 -389.35917 -0.062929068 -0.08341496 -0.077875241 -0.027497003 -389.35917 0 314500 -389.35917 -389.35917 -0.020228832 -0.0099150608 -0.066704494 0.015933058 -389.35917 0 314600 -389.35917 -389.35917 -0.0010957694 -0.00079238963 -0.00013473117 -0.0023601873 -389.35917 0 314700 -389.35917 -389.35917 -0.00034589023 -0.00033486496 -0.00039350845 -0.00030929729 -389.35917 0 314800 -389.35917 -389.35917 -3.0843201e-06 -4.2403117e-06 -3.615925e-06 -1.3967236e-06 -389.35917 0 314807 -389.35917 -389.35917 2.349943e-09 4.9514527e-08 3.2623978e-08 -7.5088676e-08 -389.35917 0 Loop time of 1.31868 on 1 procs for 965 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356866364 -389.359172733 -389.359172733 Force two-norm initial, final = 0.502425 9.42295e-10 Force max component initial, final = 0.455724 2.6285e-10 Final line search alpha, max atom move = 1 2.6285e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 83.63 Neigh | 0.041716 | 0.041716 | 0.041716 | 0.0 | 3.16 Comm | 0.045263 | 0.045263 | 0.045263 | 0.0 | 3.43 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.07 Other | | 0.1278 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 314807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314807 -389.28744 -389.28744 144.3526 -40.18733 81.421574 391.82355 -389.28744 0 314900 -389.2896 -389.2896 -0.86669239 -3.3305879 -0.35244468 1.0829554 -389.2896 0 315000 -389.28962 -389.28962 0.57806805 0.056568907 1.5043409 0.17329432 -389.28962 0 315100 -389.28962 -389.28962 0.36508846 0.67974257 0.10727008 0.30825273 -389.28962 0 315200 -389.28962 -389.28962 0.022736487 0.019190497 0.022744569 0.026274394 -389.28962 0 315300 -389.28962 -389.28962 0.00024642601 0.0023858162 -0.0011587223 -0.00048781588 -389.28962 0 315400 -389.28962 -389.28962 -0.0010524301 -0.0010610673 -0.0009292068 -0.0011670163 -389.28962 0 315500 -389.28962 -389.28962 -2.1778623e-06 0.0001482305 -0.00012311157 -3.1652517e-05 -389.28962 0 315600 -389.28962 -389.28962 6.374778e-08 6.8502823e-10 -3.2706934e-08 2.2326525e-07 -389.28962 0 315700 -389.28962 -389.28962 9.265035e-08 1.9712442e-08 3.3090868e-08 2.2514774e-07 -389.28962 0 315771 -389.28962 -389.28962 -2.3726121e-09 -2.1368967e-09 -2.2582794e-09 -2.7226603e-09 -389.28962 0 Loop time of 1.52952 on 1 procs for 964 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287435974 -389.289616918 -389.289616918 Force two-norm initial, final = 0.506725 8.51479e-12 Force max component initial, final = 0.465377 3.23333e-12 Final line search alpha, max atom move = 1 3.23333e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 82.16 Neigh | 0.052949 | 0.052949 | 0.052949 | 0.0 | 3.46 Comm | 0.054938 | 0.054938 | 0.054938 | 0.0 | 3.59 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.06 Other | | 0.1638 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 315771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315771 -389.22258 -389.22258 127.49232 -39.194261 65.866545 355.80467 -389.22258 0 315800 -389.22415 -389.22415 -22.990573 -74.297777 27.783261 -22.457202 -389.22415 0 315900 -389.2243 -389.2243 5.9094698 4.6329745 3.7574577 9.3379772 -389.2243 0 316000 -389.2243 -389.2243 -0.80858995 -0.92067187 -0.6499135 -0.85518447 -389.2243 0 316100 -389.2243 -389.2243 0.049418379 -0.1945378 0.097107489 0.24568545 -389.2243 0 316200 -389.2243 -389.2243 0.0040256506 0.015257724 -0.0061613249 0.002980553 -389.2243 0 316300 -389.2243 -389.2243 -0.0023648018 -0.0025141391 -0.0021942397 -0.0023860267 -389.2243 0 316400 -389.2243 -389.2243 4.7244761e-06 -1.0002959e-05 4.5020541e-05 -2.0844153e-05 -389.2243 0 316500 -389.2243 -389.2243 -5.7313216e-08 2.9906048e-07 -2.4875996e-07 -2.2224017e-07 -389.2243 0 316600 -389.2243 -389.2243 -6.8916914e-07 -5.3318289e-07 -7.8988929e-07 -7.4443522e-07 -389.2243 0 316700 -389.2243 -389.2243 -3.7256768e-08 -3.4946107e-09 -1.6817794e-08 -9.14579e-08 -389.2243 0 316703 -389.2243 -389.2243 9.1702828e-09 8.3393926e-09 8.7533933e-09 1.0418062e-08 -389.2243 0 Loop time of 1.28085 on 1 procs for 932 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222582055 -389.224299289 -389.224299289 Force two-norm initial, final = 0.456882 2.29767e-11 Force max component initial, final = 0.42269 1.2375e-11 Final line search alpha, max atom move = 1 1.2375e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 83.31 Neigh | 0.036797 | 0.036797 | 0.036797 | 0.0 | 2.87 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 4.59 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1171 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 65 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 : 316703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316703 -389.1676 -389.1676 123.32307 4.3202531 53.219123 312.42985 -389.1676 0 316800 -389.16886 -389.16886 -2.1173105 -10.147309 10.285568 -6.490191 -389.16886 0 316900 -389.16887 -389.16887 -0.70997779 -0.95937751 -1.089368 -0.081187882 -389.16887 0 317000 -389.16887 -389.16887 -0.72116841 -0.25253995 -1.2673509 -0.64361436 -389.16887 0 317100 -389.16887 -389.16887 0.0013384412 0.0027141771 0.0064780374 -0.0051768909 -389.16887 0 317200 -389.16887 -389.16887 -0.015660061 -0.019778775 -0.017382778 -0.00981863 -389.16887 0 317300 -389.16887 -389.16887 -0.004408175 -0.0061158122 -0.0041083646 -0.0030003483 -389.16887 0 317400 -389.16887 -389.16887 -0.00010471032 6.6422163e-05 -4.1888017e-05 -0.00033866511 -389.16887 0 317500 -389.16887 -389.16887 -1.2053118e-07 -3.6188027e-06 2.3925883e-06 8.6462084e-07 -389.16887 0 317540 -389.16887 -389.16887 -7.3868796e-07 -6.9480319e-07 -8.3151979e-07 -6.8974088e-07 -389.16887 0 Loop time of 1.58989 on 1 procs for 837 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167604582 -389.168874202 -389.168874202 Force two-norm initial, final = 0.396605 1.55349e-09 Force max component initial, final = 0.371237 9.88299e-10 Final line search alpha, max atom move = 1 9.88299e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 84.46 Neigh | 0.065699 | 0.065699 | 0.065699 | 0.0 | 4.13 Comm | 0.067863 | 0.067863 | 0.067863 | 0.0 | 4.27 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1125 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 317540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317540 -389.12576 -389.12576 92.96222 -8.7616043 26.166741 261.48152 -389.12576 0 317600 -389.12654 -389.12654 -0.18733051 -4.317026 10.777452 -7.0224171 -389.12654 0 317700 -389.12658 -389.12658 -0.51452167 -0.68016019 -0.10376298 -0.75964183 -389.12658 0 317800 -389.12658 -389.12658 0.094610068 0.13950318 -0.0067276653 0.15105468 -389.12658 0 317900 -389.12658 -389.12658 -0.0044975453 0.011397686 0.0020139167 -0.026904239 -389.12658 0 318000 -389.12658 -389.12658 -0.0031198136 0.0052859705 -0.016998663 0.0023532513 -389.12658 0 318100 -389.12658 -389.12658 -0.0042603979 0.0068309065 0.0011219726 -0.020734073 -389.12658 0 318200 -389.12658 -389.12658 -0.017201641 -0.038942143 -0.0031941685 -0.0094686108 -389.12658 0 318300 -389.12658 -389.12658 -0.00029254493 -0.00029601442 -0.00054030115 -4.1319211e-05 -389.12658 0 318400 -389.12658 -389.12658 -1.4906853e-07 1.7761875e-07 -1.6463111e-06 1.0214868e-06 -389.12658 0 318500 -389.12658 -389.12658 -1.4976345e-08 -2.1514271e-08 -2.4910684e-09 -2.0923697e-08 -389.12658 0 318519 -389.12658 -389.12658 2.3697393e-08 2.8802218e-08 1.6471902e-08 2.5818058e-08 -389.12658 0 Loop time of 1.98826 on 1 procs for 979 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125760167 -389.126579364 -389.126579364 Force two-norm initial, final = 0.327389 5.08187e-11 Force max component initial, final = 0.310761 3.42363e-11 Final line search alpha, max atom move = 1 3.42363e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 80.58 Neigh | 0.087735 | 0.087735 | 0.087735 | 0.0 | 4.41 Comm | 0.078349 | 0.078349 | 0.078349 | 0.0 | 3.94 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.06 Other | | 0.2187 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 72 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 : 318519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318519 -389.09405 -389.09405 82.431818 14.082461 7.0112153 226.20178 -389.09405 0 318600 -389.0946 -389.0946 -21.687134 -11.233021 -20.616664 -33.211717 -389.0946 0 318700 -389.0946 -389.0946 0.06381326 -0.047464275 0.072802897 0.16610116 -389.0946 0 318800 -389.0946 -389.0946 0.24114241 0.38779228 0.33315507 0.0024798678 -389.0946 0 318900 -389.0946 -389.0946 -0.35865142 -0.28559006 -0.42954 -0.36082422 -389.0946 0 319000 -389.0946 -389.0946 0.034962501 0.011940804 0.020237153 0.072709546 -389.0946 0 319100 -389.0946 -389.0946 -0.025140489 -0.025335296 -0.025436508 -0.024649664 -389.0946 0 319200 -389.0946 -389.0946 0.0068506335 0.002443667 0.0045637441 0.01354449 -389.0946 0 319300 -389.0946 -389.0946 -0.016508616 -0.01693902 -0.012875031 -0.019711799 -389.0946 0 319330 -389.0946 -389.0946 -3.2220737e-06 -7.5941889e-05 9.1952484e-07 6.5356143e-05 -389.0946 0 Loop time of 1.38208 on 1 procs for 811 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094054107 -389.094604549 -389.094604549 Force two-norm initial, final = 0.279908 8.46877e-07 Force max component initial, final = 0.268872 2.1779e-07 Final line search alpha, max atom move = 1 2.1779e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 85.99 Neigh | 0.020131 | 0.020131 | 0.020131 | 0.0 | 1.46 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 2.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.07 Other | | 0.1314 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 319330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319330 -389.07454 -389.07454 147.09996 187.53135 18.568993 235.19955 -389.07454 0 319400 -389.07506 -389.07506 -0.7763248 -13.944243 7.1371723 4.4780965 -389.07506 0 319500 -389.07507 -389.07507 2.1793767 2.064767 1.4477674 3.0255956 -389.07507 0 319600 -389.07507 -389.07507 0.39918969 0.79161613 0.47286873 -0.066915788 -389.07507 0 319700 -389.07507 -389.07507 0.67271062 0.81167971 0.70677301 0.49967914 -389.07507 0 319800 -389.07507 -389.07507 0.018005355 0.014079345 0.018128631 0.02180809 -389.07507 0 319900 -389.07507 -389.07507 0.0077635003 0.0070843504 0.0080862466 0.0081199039 -389.07507 0 320000 -389.07507 -389.07507 1.5235372e-05 2.2072877e-05 4.9958363e-06 1.8637402e-05 -389.07507 0 320100 -389.07507 -389.07507 5.3203599e-08 8.0224212e-07 1.7504123e-06 -2.3930436e-06 -389.07507 0 320200 -389.07507 -389.07507 4.3780154e-09 2.4862719e-10 -1.4292957e-08 2.7178376e-08 -389.07507 0 320269 -389.07507 -389.07507 4.6501045e-09 4.0285331e-09 5.2651624e-09 4.656618e-09 -389.07507 0 Loop time of 1.76052 on 1 procs for 939 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074537567 -389.07507432 -389.07507432 Force two-norm initial, final = 0.364161 1.00119e-11 Force max component initial, final = 0.279605 6.26166e-12 Final line search alpha, max atom move = 1 6.26166e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 84.87 Neigh | 0.043406 | 0.043406 | 0.043406 | 0.0 | 2.47 Comm | 0.056938 | 0.056938 | 0.056938 | 0.0 | 3.23 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.06 Other | | 0.1647 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 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 : 320269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320269 -389.06756 -389.06756 57.526417 22.400967 3.7724199 146.40586 -389.06756 0 320300 -389.06766 -389.06766 4.9383258 -8.3556085 24.21337 -1.0427844 -389.06766 0 320400 -389.06769 -389.06769 0.11178339 0.16972125 0.18389697 -0.01826805 -389.06769 0 320500 -389.06769 -389.06769 0.37436591 0.7967408 0.34142709 -0.015070172 -389.06769 0 320600 -389.06769 -389.06769 0.21034647 0.0075385298 0.50248786 0.12101301 -389.06769 0 320700 -389.06769 -389.06769 -0.015993039 -0.015997352 -0.013967778 -0.018013987 -389.06769 0 320800 -389.06769 -389.06769 -0.00098105765 -0.0058363572 -0.0031582536 0.0060514378 -389.06769 0 320900 -389.06769 -389.06769 0.000431214 0.00033930446 0.00032099753 0.00063334001 -389.06769 0 321000 -389.06769 -389.06769 3.6235916e-06 -1.3519868e-05 -5.1231246e-06 2.9513767e-05 -389.06769 0 321100 -389.06769 -389.06769 2.4074404e-07 3.022751e-07 2.5371182e-07 1.662452e-07 -389.06769 0 321119 -389.06769 -389.06769 2.1866336e-08 2.1311753e-08 1.9266989e-08 2.5020266e-08 -389.06769 0 Loop time of 1.50128 on 1 procs for 850 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067556743 -389.067689684 -389.067689684 Force two-norm initial, final = 0.177516 6.0666e-11 Force max component initial, final = 0.174087 2.97488e-11 Final line search alpha, max atom move = 1 2.97488e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 81.88 Neigh | 0.048853 | 0.048853 | 0.048853 | 0.0 | 3.25 Comm | 0.060272 | 0.060272 | 0.060272 | 0.0 | 4.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1619 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 321119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321119 -389.07046 -389.07046 -36.033765 -150.59493 -13.105183 55.598821 -389.07046 0 321200 -389.07055 -389.07055 0.5857729 1.9905042 -0.050845241 -0.18234027 -389.07055 0 321300 -389.07055 -389.07055 0.030870693 0.040723986 0.028157118 0.023730976 -389.07055 0 321400 -389.07055 -389.07055 0.0020009862 0.0018194792 0.0016493822 0.0025340974 -389.07055 0 321402 -389.07055 -389.07055 -7.6828064e-06 0.00034561256 0.00070247585 -0.0010711368 -389.07055 0 Loop time of 0.538976 on 1 procs for 283 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070464587 -389.070552062 -389.070552062 Force two-norm initial, final = 0.194232 1.89037e-06 Force max component initial, final = 0.179085 1.27356e-06 Final line search alpha, max atom move = 1 1.27356e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43617 | 0.43617 | 0.43617 | 0.0 | 80.93 Neigh | 0.038033 | 0.038033 | 0.038033 | 0.0 | 7.06 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 7.34 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.05 Other | | 0.02489 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 321402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321402 -389.08646 -389.08646 -0.92779211 -60.144725 1.9996097 55.361739 -389.08646 0 321500 -389.08661 -389.08661 0.08426753 0.077900509 0.10538905 0.069513034 -389.08661 0 321600 -389.08661 -389.08661 -0.0095625757 -0.0080391404 -0.025316184 0.0046675973 -389.08661 0 321700 -389.08661 -389.08661 -0.008146114 -0.024193121 -0.0032917204 0.0030464993 -389.08661 0 321800 -389.08661 -389.08661 -0.0015423171 -0.001528886 -0.0015436089 -0.0015544564 -389.08661 0 321900 -389.08661 -389.08661 -6.6528791e-06 -6.7052291e-06 -4.86866e-06 -8.3847482e-06 -389.08661 0 322000 -389.08661 -389.08661 -2.2953485e-08 2.2964423e-07 -9.7693385e-07 6.7842916e-07 -389.08661 0 322100 -389.08661 -389.08661 5.1303384e-08 9.184779e-08 4.4659459e-08 1.7402903e-08 -389.08661 0 322200 -389.08661 -389.08661 3.9027551e-10 3.3813187e-09 -3.8785438e-10 -1.8226378e-09 -389.08661 0 322289 -389.08661 -389.08661 2.4351622e-10 2.1744059e-09 4.5509461e-09 -5.9948033e-09 -389.08661 0 Loop time of 1.27851 on 1 procs for 887 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086463221 -389.08660517 -389.08660517 Force two-norm initial, final = 0.108497 9.57282e-12 Force max component initial, final = 0.0715205 7.12796e-12 Final line search alpha, max atom move = 1 7.12796e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 85.91 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.18 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 1.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.07 Other | | 0.1588 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 322289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322289 -389.11352 -389.11352 61.253166 91.153058 14.885499 77.72094 -389.11352 0 322300 -389.11368 -389.11368 -1.25142 -2.3042658 -2.1595015 0.70950753 -389.11368 0 322400 -389.11369 -389.11369 -1.2286005 -0.75034924 -1.2771357 -1.6583166 -389.11369 0 322500 -389.11369 -389.11369 -0.90600062 -0.82953676 -0.90725001 -0.98121509 -389.11369 0 322600 -389.11369 -389.11369 -0.42249176 -0.015135887 -0.39438696 -0.85795243 -389.11369 0 322700 -389.11369 -389.11369 0.0020848333 0.0023005898 -0.0072833357 0.011237246 -389.11369 0 322800 -389.11369 -389.11369 0.001297146 0.0096778782 -0.0015360682 -0.0042503721 -389.11369 0 322900 -389.11369 -389.11369 0.0001001176 0.0001435726 9.0484492e-05 6.629572e-05 -389.11369 0 323000 -389.11369 -389.11369 2.0271979e-09 -6.6286132e-07 7.5693025e-07 -8.7987339e-08 -389.11369 0 323100 -389.11369 -389.11369 1.0003826e-08 2.7229488e-08 6.7338398e-09 -3.9518489e-09 -389.11369 0 323131 -389.11369 -389.11369 -1.3812908e-09 -2.103783e-09 -1.7667658e-11 -2.0224217e-09 -389.11369 0 Loop time of 1.38646 on 1 procs for 842 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113515318 -389.113690623 -389.113690623 Force two-norm initial, final = 0.153028 5.75222e-12 Force max component initial, final = 0.108394 2.50177e-12 Final line search alpha, max atom move = 1 2.50177e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 82.63 Neigh | 0.0074675 | 0.0074675 | 0.0074675 | 0.0 | 0.54 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 2.04 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.2041 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 323131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323131 -389.15155 -389.15155 -106.12141 -72.08849 -51.271979 -195.00375 -389.15155 0 323200 -389.15227 -389.15227 3.2966251 6.5288875 4.1090694 -0.74808148 -389.15227 0 323300 -389.15228 -389.15228 -1.5090992 -0.84418813 -2.5595461 -1.1235633 -389.15228 0 323400 -389.15228 -389.15228 -0.27767722 0.097359558 -0.62481145 -0.30557975 -389.15228 0 323500 -389.15228 -389.15228 -0.38438818 -0.3367757 -0.43573494 -0.3806539 -389.15228 0 323600 -389.15228 -389.15228 -0.032990608 -0.036542555 -0.055840488 -0.006588782 -389.15228 0 323700 -389.15228 -389.15228 -0.0001627518 -0.00037299769 -0.00012706261 1.1804895e-05 -389.15228 0 323800 -389.15228 -389.15228 -0.0016102107 -0.0014952072 -0.0032252272 -0.00011019785 -389.15228 0 323900 -389.15228 -389.15228 3.0047197e-07 6.0532619e-06 -2.3029967e-06 -2.8488493e-06 -389.15228 0 324000 -389.15228 -389.15228 -3.8222468e-08 -6.0792614e-09 -6.5789976e-08 -4.2798168e-08 -389.15228 0 324076 -389.15228 -389.15228 5.7441816e-10 4.901094e-10 -3.0800849e-09 4.31323e-09 -389.15228 0 Loop time of 1.5911 on 1 procs for 945 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151554893 -389.152279498 -389.152279498 Force two-norm initial, final = 0.271505 9.89083e-12 Force max component initial, final = 0.231905 5.12928e-12 Final line search alpha, max atom move = 1 5.12928e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 78.30 Neigh | 0.041957 | 0.041957 | 0.041957 | 0.0 | 2.64 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 8.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.1731 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 324076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324076 -389.19998 -389.19998 -110.47175 -29.814215 -60.037691 -241.56335 -389.19998 0 324100 -389.20096 -389.20096 -3.1593005 -8.1996358 1.7736175 -3.0518833 -389.20096 0 324200 -389.20103 -389.20103 1.96807 2.2530052 0.60763537 3.0435693 -389.20103 0 324300 -389.20103 -389.20103 0.28076376 0.32896194 0.26953601 0.24379335 -389.20103 0 324400 -389.20103 -389.20103 0.018986732 0.021643712 -0.09618577 0.13150225 -389.20103 0 324500 -389.20103 -389.20103 -0.00048280871 0.0051842898 -0.0034817846 -0.0031509313 -389.20103 0 324600 -389.20103 -389.20103 -2.1439849e-05 0.00017114908 3.75902e-05 -0.00027305883 -389.20103 0 324700 -389.20103 -389.20103 -6.9715085e-08 -7.2091787e-08 -2.0835223e-07 7.1298762e-08 -389.20103 0 324800 -389.20103 -389.20103 -1.6968927e-09 1.4474578e-09 -1.7209297e-08 1.0671161e-08 -389.20103 0 324900 -389.20103 -389.20103 -4.6908336e-09 -2.2553384e-08 2.9682497e-09 5.5126337e-09 -389.20103 0 324983 -389.20103 -389.20103 -1.5473654e-10 1.7237975e-09 1.9931522e-09 -4.1811594e-09 -389.20103 0 Loop time of 1.58195 on 1 procs for 907 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199981389 -389.20103074 -389.20103074 Force two-norm initial, final = 0.318388 5.98759e-12 Force max component initial, final = 0.287231 4.97171e-12 Final line search alpha, max atom move = 1 4.97171e-12 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4079 | 1.4079 | 1.4079 | 0.0 | 89.00 Neigh | 0.0080247 | 0.0080247 | 0.0080247 | 0.0 | 0.51 Comm | 0.054892 | 0.054892 | 0.054892 | 0.0 | 3.47 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.1101 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324983 -389.25349 -389.25349 -114.4842 -15.77986 -70.938456 -256.73427 -389.25349 0 325000 -389.2547 -389.2547 -6.4762319 -2.5918852 -6.1109836 -10.725827 -389.2547 0 325100 -389.2548 -389.2548 0.67669461 -0.33120404 0.48044913 1.8808387 -389.2548 0 325200 -389.2548 -389.2548 0.22717046 0.17738004 0.22193897 0.28219237 -389.2548 0 325300 -389.2548 -389.2548 -0.033020326 -0.028101797 -0.03878038 -0.0321788 -389.2548 0 325400 -389.2548 -389.2548 0.0052311586 0.0063877184 0.0031739962 0.0061317613 -389.2548 0 325500 -389.2548 -389.2548 -5.4367874e-05 -4.5730118e-05 -5.9763554e-05 -5.760995e-05 -389.2548 0 325600 -389.2548 -389.2548 1.1125416e-06 1.2446217e-06 8.6105879e-07 1.2319444e-06 -389.2548 0 325700 -389.2548 -389.2548 -4.1084314e-07 -5.7176601e-07 -1.9664118e-07 -4.6412224e-07 -389.2548 0 325800 -389.2548 -389.2548 -1.5777732e-10 7.0635473e-09 -7.2779656e-09 -2.5891369e-10 -389.2548 0 325845 -389.2548 -389.2548 -1.021038e-09 -2.0678376e-09 1.9730983e-11 -1.0150073e-09 -389.2548 0 Loop time of 1.26524 on 1 procs for 862 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253490546 -389.254803007 -389.254803007 Force two-norm initial, final = 0.341182 4.98416e-12 Force max component initial, final = 0.305221 2.45786e-12 Final line search alpha, max atom move = 1 2.45786e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 88.27 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 2.31 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 1.48 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.07 Other | | 0.09937 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325845 -389.30787 -389.30787 -236.23923 -103.51464 -85.557061 -519.646 -389.30787 0 325900 -389.31105 -389.31105 -9.8651766 -44.33582 10.90262 3.8376701 -389.31105 0 326000 -389.31117 -389.31117 -0.80605941 -0.33400827 -1.1320271 -0.95214287 -389.31117 0 326100 -389.31117 -389.31117 -1.2732048 -1.4980518 -1.1856055 -1.135957 -389.31117 0 326200 -389.31117 -389.31117 -0.030516623 0.14662216 -0.25523318 0.017061149 -389.31117 0 326300 -389.31117 -389.31117 -0.26883375 -0.079696404 -0.35591234 -0.3708925 -389.31117 0 326400 -389.31117 -389.31117 -0.28587472 -0.57500504 -0.15134342 -0.13127571 -389.31117 0 326500 -389.31117 -389.31117 -0.065171556 -0.023910368 -0.093913914 -0.077690385 -389.31117 0 326600 -389.31117 -389.31117 0.056621286 0.10640768 -0.0010391511 0.064495331 -389.31117 0 326670 -389.31117 -389.31117 0.0073685264 0.0082155375 0.0060561389 0.0078339027 -389.31117 0 Loop time of 1.48208 on 1 procs for 825 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307874061 -389.31117456 -389.31117456 Force two-norm initial, final = 0.656813 1.55406e-05 Force max component initial, final = 0.617683 9.76109e-06 Final line search alpha, max atom move = 1 9.76109e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 77.33 Neigh | 0.077106 | 0.077106 | 0.077106 | 0.0 | 5.20 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 4.08 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.05 Other | | 0.1975 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 326670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326670 -389.36374 -389.36374 -202.65657 -78.854879 -85.09855 -444.01628 -389.36374 0 326700 -389.36601 -389.36601 -11.246715 -14.03539 -15.995066 -3.7096899 -389.36601 0 326800 -389.36627 -389.36627 0.44059893 -3.5046372 4.7545982 0.07183579 -389.36627 0 326900 -389.36628 -389.36628 0.16285162 0.51384143 0.15712748 -0.18241405 -389.36628 0 327000 -389.36628 -389.36628 0.044254037 0.088972177 -0.029599169 0.073389102 -389.36628 0 327100 -389.36628 -389.36628 0.089477999 0.086733959 0.098641497 0.083058542 -389.36628 0 327200 -389.36628 -389.36628 -0.00010041612 -0.00041640763 -2.3864348e-05 0.00013902361 -389.36628 0 327300 -389.36628 -389.36628 1.6168295e-05 2.6214085e-05 1.4024445e-05 8.2663552e-06 -389.36628 0 327400 -389.36628 -389.36628 2.624967e-06 2.3820721e-06 2.9775771e-06 2.5152519e-06 -389.36628 0 327500 -389.36628 -389.36628 1.7685755e-08 2.1366862e-08 1.4486825e-08 1.7203579e-08 -389.36628 0 327561 -389.36628 -389.36628 6.9356425e-10 1.8478306e-09 2.9171409e-09 -2.6842788e-09 -389.36628 0 Loop time of 1.45376 on 1 procs for 891 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363735233 -389.366275481 -389.366275481 Force two-norm initial, final = 0.565239 8.43064e-12 Force max component initial, final = 0.527567 3.46474e-12 Final line search alpha, max atom move = 1 3.46474e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 71.28 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 1.83 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 7.50 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.2809 | | | 19.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 80 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 : 327561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327561 -389.40829 -389.40829 -134.84115 -62.820995 -60.990157 -280.71229 -389.40829 0 327600 -389.40952 -389.40952 -7.2366197 -4.7615719 -11.35063 -5.597657 -389.40952 0 327700 -389.40959 -389.40959 -2.3001074 -3.9698091 -1.3142844 -1.6162286 -389.40959 0 327800 -389.40959 -389.40959 0.20565996 0.3371824 -0.27842592 0.5582234 -389.40959 0 327900 -389.40959 -389.40959 0.070308771 0.079478499 0.035202847 0.096244968 -389.40959 0 328000 -389.40959 -389.40959 0.018440634 0.020403107 0.035908821 -0.00099002577 -389.40959 0 328100 -389.40959 -389.40959 0.0018640634 0.0021732545 6.8959476e-05 0.0033499763 -389.40959 0 328200 -389.40959 -389.40959 -0.0030230137 -0.0015976305 -0.011042858 0.0035714473 -389.40959 0 328300 -389.40959 -389.40959 -3.5700534e-08 9.2924911e-05 -0.0001719467 7.8914689e-05 -389.40959 0 328400 -389.40959 -389.40959 1.9500732e-09 -1.4460535e-07 1.2492142e-07 2.5534146e-08 -389.40959 0 328441 -389.40959 -389.40959 -8.8779182e-09 -1.1017052e-08 -1.0686424e-08 -4.930278e-09 -389.40959 0 Loop time of 1.49969 on 1 procs for 880 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40829229 -389.409593436 -389.409593436 Force two-norm initial, final = 0.367743 4.00336e-11 Force max component initial, final = 0.333427 1.30826e-11 Final line search alpha, max atom move = 1 1.30826e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 81.91 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 2.54 Comm | 0.068466 | 0.068466 | 0.068466 | 0.0 | 4.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.1637 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 328441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328441 -389.43192 -389.43192 -40.653357 -43.464485 -9.2714105 -69.224176 -389.43192 0 328500 -389.43223 -389.43223 0.32308245 0.3817305 0.069977066 0.51753978 -389.43223 0 328600 -389.43223 -389.43223 0.032442957 0.0093107639 0.042990013 0.045028093 -389.43223 0 328700 -389.43223 -389.43223 0.02091574 -0.035540489 0.025137357 0.073150353 -389.43223 0 328800 -389.43223 -389.43223 0.0025476725 0.0032440433 0.00051334803 0.0038856262 -389.43223 0 328900 -389.43223 -389.43223 1.6060716e-06 -5.5640354e-06 2.0992051e-05 -1.0609801e-05 -389.43223 0 328967 -389.43223 -389.43223 2.3884487e-08 2.3445186e-08 2.2268698e-08 2.5939576e-08 -389.43223 0 Loop time of 0.713358 on 1 procs for 526 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 = -389.431922531 -389.432229489 -389.432229489 Force two-norm initial, final = 0.115746 6.13105e-11 Force max component initial, final = 0.0822069 3.08047e-11 Final line search alpha, max atom move = 1 3.08047e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62129 | 0.62129 | 0.62129 | 0.0 | 87.09 Neigh | 0.03703 | 0.03703 | 0.03703 | 0.0 | 5.19 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 1.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.09 Other | | 0.04133 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 328967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328967 -389.43069 -389.43069 -29.038918 -54.567431 23.195452 -55.744774 -389.43069 0 329000 -389.43071 -389.43071 0.3356923 -3.3589913 -4.7933725 9.1594407 -389.43071 0 329100 -389.43071 -389.43071 0.057149431 0.10044346 0.020495444 0.050509389 -389.43071 0 329200 -389.43071 -389.43071 0.066697017 0.067999269 0.05440774 0.077684043 -389.43071 0 329300 -389.43071 -389.43071 0.044320607 0.052648472 0.051700678 0.02861267 -389.43071 0 329400 -389.43071 -389.43071 0.04573369 0.076700977 0.046400944 0.014099147 -389.43071 0 329464 -389.43071 -389.43071 0.034879396 0.061268591 0.026922755 0.016446841 -389.43071 0 Loop time of 0.533642 on 1 procs for 497 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 = -389.430689768 -389.430709521 -389.430709521 Force two-norm initial, final = 0.0968889 9.41006e-05 Force max component initial, final = 0.0661939 7.27534e-05 Final line search alpha, max atom move = 1 7.27534e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46714 | 0.46714 | 0.46714 | 0.0 | 87.54 Neigh | 0.005635 | 0.005635 | 0.005635 | 0.0 | 1.06 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 2.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.09 Other | | 0.049 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 329464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329464 -389.40105 -389.40105 39.031234 13.389012 75.379354 28.325335 -389.40105 0 329500 -389.4016 -389.4016 0.3379019 0.3329613 0.32785767 0.35288673 -389.4016 0 329600 -389.4016 -389.4016 0.006572885 0.0066143699 0.0071751275 0.0059291577 -389.4016 0 329660 -389.4016 -389.4016 0.00020698216 0.0013370572 -0.0011483588 0.00043224799 -389.4016 0 Loop time of 0.271967 on 1 procs for 196 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401045081 -389.40159772 -389.40159772 Force two-norm initial, final = 0.138248 5.31709e-06 Force max component initial, final = 0.0895052 1.58777e-06 Final line search alpha, max atom move = 1 1.58777e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22442 | 0.22442 | 0.22442 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 4.68 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.08 Other | | 0.03458 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329660 -389.34151 -389.34151 196.43785 140.69191 106.72458 341.89706 -389.34151 0 329700 -389.34403 -389.34403 -8.983668 -12.383898 -10.321656 -4.2454498 -389.34403 0 329800 -389.34408 -389.34408 0.112803 0.49579106 0.0071714745 -0.16455354 -389.34408 0 329900 -389.34408 -389.34408 -0.20115984 -0.23509369 -0.17046604 -0.1979198 -389.34408 0 330000 -389.34408 -389.34408 0.09180109 0.092170498 0.069617002 0.11361577 -389.34408 0 330100 -389.34408 -389.34408 -6.3201323e-05 -6.3948869e-05 -6.5934485e-05 -5.9720616e-05 -389.34408 0 330112 -389.34408 -389.34408 -6.099439e-05 -6.4645672e-05 -6.4551018e-05 -5.378648e-05 -389.34408 0 Loop time of 0.752055 on 1 procs for 452 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341513055 -389.344078104 -389.344078104 Force two-norm initial, final = 0.498913 1.32367e-07 Force max component initial, final = 0.405987 7.67861e-08 Final line search alpha, max atom move = 1 7.67861e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64204 | 0.64204 | 0.64204 | 0.0 | 85.37 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.47 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 2.72 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.06 Other | | 0.07041 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 330112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330112 -389.25621 -389.25621 250.88868 132.52969 76.997833 543.1385 -389.25621 0 330200 -389.2608 -389.2608 6.0249963 8.8864303 1.7136345 7.4749242 -389.2608 0 330300 -389.26083 -389.26083 0.037156367 0.29439759 0.066070822 -0.24899932 -389.26083 0 330400 -389.26083 -389.26083 0.17888002 0.49402536 -0.05516938 0.097784084 -389.26083 0 330500 -389.26083 -389.26083 -0.10366217 -0.12857862 -0.077190604 -0.10521729 -389.26083 0 330600 -389.26083 -389.26083 -0.028804185 -0.032358039 -0.0058739023 -0.048180615 -389.26083 0 330700 -389.26083 -389.26083 -0.00041924979 -0.00028912345 -0.00038131725 -0.00058730868 -389.26083 0 330800 -389.26083 -389.26083 -2.3163726e-05 -1.9512284e-05 -2.6477757e-05 -2.3501138e-05 -389.26083 0 330900 -389.26083 -389.26083 2.7108611e-06 3.6363425e-06 4.1051723e-06 3.9106855e-07 -389.26083 0 331000 -389.26083 -389.26083 1.4654275e-09 4.7176565e-09 4.508511e-09 -4.8298851e-09 -389.26083 0 331088 -389.26083 -389.26083 -4.4551881e-10 1.0632991e-10 -1.4374958e-09 -5.3905945e-12 -389.26083 0 Loop time of 1.7114 on 1 procs for 976 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256211297 -389.26083148 -389.26083148 Force two-norm initial, final = 0.720115 2.49966e-12 Force max component initial, final = 0.645104 1.70778e-12 Final line search alpha, max atom move = 1 1.70778e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4093 | 1.4093 | 1.4093 | 0.0 | 82.35 Neigh | 0.060754 | 0.060754 | 0.060754 | 0.0 | 3.55 Comm | 0.066291 | 0.066291 | 0.066291 | 0.0 | 3.87 Output | 0.012746 | 0.012746 | 0.012746 | 0.0 | 0.74 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1613 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331088 -389.15188 -389.15188 336.18147 164.52374 122.47985 721.54082 -389.15188 0 331100 -389.15792 -389.15792 52.654715 -0.17444173 81.250565 76.888022 -389.15792 0 331200 -389.15896 -389.15896 -1.7906387 -0.15950604 -3.1635147 -2.0488955 -389.15896 0 331300 -389.15898 -389.15898 -0.637277 0.0052206277 -1.1967588 -0.72029284 -389.15898 0 331400 -389.15898 -389.15898 0.53702496 0.26608709 0.97411493 0.37087286 -389.15898 0 331500 -389.15898 -389.15898 0.38950255 1.1274701 0.23610714 -0.19506961 -389.15898 0 331600 -389.15898 -389.15898 -0.00017541225 -0.0036928027 0.0060943269 -0.0029277609 -389.15898 0 331700 -389.15898 -389.15898 0.00018445826 0.0013434156 0.00030268894 -0.0010927297 -389.15898 0 331800 -389.15898 -389.15898 -4.6462427e-06 2.6253954e-05 -5.744203e-05 1.7249347e-05 -389.15898 0 331900 -389.15898 -389.15898 -1.7886809e-06 -1.8525976e-06 -1.8169452e-06 -1.6964997e-06 -389.15898 0 332000 -389.15898 -389.15898 -8.9896666e-09 -1.6674612e-08 -6.6855047e-09 -3.6088834e-09 -389.15898 0 332100 -389.15898 -389.15898 -2.9338571e-09 3.680813e-09 1.324438e-10 -1.2614828e-08 -389.15898 0 332194 -389.15898 -389.15898 -1.4244704e-09 -5.4477494e-10 -1.7736074e-09 -1.9550288e-09 -389.15898 0 Loop time of 1.57662 on 1 procs for 1106 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151878786 -389.158982098 -389.158982098 Force two-norm initial, final = 0.945063 4.20425e-12 Force max component initial, final = 0.857267 2.32261e-12 Final line search alpha, max atom move = 1 2.32261e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 84.93 Neigh | 0.038732 | 0.038732 | 0.038732 | 0.0 | 2.46 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 1.56 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.07 Other | | 0.173 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 332194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332194 -389.03931 -389.03931 348.1772 158.83821 87.713148 797.98025 -389.03931 0 332200 -389.04498 -389.04498 96.253909 101.45555 106.95377 80.352411 -389.04498 0 332300 -389.04758 -389.04758 -2.5690148 -8.1131472 0.99539112 -0.58928842 -389.04758 0 332400 -389.04765 -389.04765 -3.0881291 -3.7219945 -2.6861447 -2.856248 -389.04765 0 332500 -389.04765 -389.04765 -0.060376954 -0.41199232 0.51716716 -0.2863057 -389.04765 0 332600 -389.04765 -389.04765 0.45082768 0.39502061 0.82262803 0.13483439 -389.04765 0 332700 -389.04765 -389.04765 0.059483091 0.08649483 0.12773729 -0.035782846 -389.04765 0 332800 -389.04765 -389.04765 0.0055303207 0.01181245 -0.00034664019 0.005125152 -389.04765 0 332900 -389.04765 -389.04765 0.019997453 0.0055410908 0.034955355 0.019495915 -389.04765 0 332974 -389.04765 -389.04765 -0.006440998 -0.0039329397 -0.009207917 -0.0061821374 -389.04765 0 Loop time of 1.16 on 1 procs for 780 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039310535 -389.047646104 -389.047646104 Force two-norm initial, final = 1.02566 1.40131e-05 Force max component initial, final = 0.948521 1.09509e-05 Final line search alpha, max atom move = 1 1.09509e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90512 | 0.90512 | 0.90512 | 0.0 | 78.03 Neigh | 0.056273 | 0.056273 | 0.056273 | 0.0 | 4.85 Comm | 0.097508 | 0.097508 | 0.097508 | 0.0 | 8.41 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.1003 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 122 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 : 332974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332974 -388.92849 -388.92849 404.99544 230.4054 127.05934 857.52158 -388.92849 0 333000 -388.9373 -388.9373 -79.344595 -90.56222 -121.0835 -26.388065 -388.9373 0 333100 -388.93863 -388.93863 11.324359 18.858852 6.2491584 8.8650661 -388.93863 0 333200 -388.93866 -388.93866 -0.023879519 0.18653597 -0.22285085 -0.035323672 -388.93866 0 333300 -388.93866 -388.93866 0.13917206 0.1161848 0.16875243 0.13257896 -388.93866 0 333400 -388.93866 -388.93866 0.0013772917 -0.01259317 0.00070710419 0.016017941 -388.93866 0 333500 -388.93866 -388.93866 0.00069444231 0.0003732585 0.0010598966 0.0006501718 -388.93866 0 333600 -388.93866 -388.93866 -4.6818204e-06 1.8575468e-05 -4.3956993e-05 1.1336064e-05 -388.93866 0 333700 -388.93866 -388.93866 -7.0627509e-09 7.492545e-08 -8.6683337e-08 -9.430365e-09 -388.93866 0 333800 -388.93866 -388.93866 -3.1240886e-08 -3.0335101e-08 -2.8654617e-08 -3.4732941e-08 -388.93866 0 333806 -388.93866 -388.93866 4.61184e-11 -2.4879247e-09 -3.7791184e-09 6.4053983e-09 -388.93866 0 Loop time of 1.19961 on 1 procs for 832 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928493865 -388.938656528 -388.938656528 Force two-norm initial, final = 1.11545 1.717e-11 Force max component initial, final = 1.01985 7.61706e-12 Final line search alpha, max atom move = 1 7.61706e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94817 | 0.94817 | 0.94817 | 0.0 | 79.04 Neigh | 0.095632 | 0.095632 | 0.095632 | 0.0 | 7.97 Comm | 0.060795 | 0.060795 | 0.060795 | 0.0 | 5.07 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.09407 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 333806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333806 -388.83497 -388.83497 433.79448 328.91113 113.79221 858.6801 -388.83497 0 333900 -388.84618 -388.84618 -2.2876501 1.1948995 -6.9946844 -1.0631654 -388.84618 0 334000 -388.84629 -388.84629 -0.89941145 -0.08875491 -1.11022 -1.4992594 -388.84629 0 334100 -388.8463 -388.8463 -0.75734368 -0.8701427 -0.64489695 -0.75699138 -388.8463 0 334200 -388.8463 -388.8463 -0.0089172348 -0.010568117 -0.015927756 -0.00025583061 -388.8463 0 334300 -388.8463 -388.8463 -0.0091024536 -0.010834314 -0.001976306 -0.014496741 -388.8463 0 334400 -388.8463 -388.8463 3.8955934e-05 0.00041944152 -2.4994243e-05 -0.00027757947 -388.8463 0 334500 -388.8463 -388.8463 9.0380003e-06 9.6909673e-06 1.1011192e-05 6.4118417e-06 -388.8463 0 334600 -388.8463 -388.8463 2.00596e-07 -7.0043419e-07 5.876251e-07 7.1459709e-07 -388.8463 0 334700 -388.8463 -388.8463 -8.5489701e-09 -1.4444853e-08 -1.2831485e-08 1.6294283e-09 -388.8463 0 334707 -388.8463 -388.8463 7.3446405e-08 3.974853e-08 5.6706054e-08 1.2388463e-07 -388.8463 0 Loop time of 1.27258 on 1 procs for 901 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834974325 -388.846296099 -388.846296099 Force two-norm initial, final = 1.14355 1.72934e-10 Force max component initial, final = 1.02204 1.4745e-10 Final line search alpha, max atom move = 1 1.4745e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96178 | 0.96178 | 0.96178 | 0.0 | 75.58 Neigh | 0.12143 | 0.12143 | 0.12143 | 0.0 | 9.54 Comm | 0.052603 | 0.052603 | 0.052603 | 0.0 | 4.13 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1358 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 334707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334707 -388.7642 -388.7642 246.37108 160.69737 2.5628678 575.85301 -388.7642 0 334800 -388.7702 -388.7702 15.765102 -16.724571 32.191047 31.82883 -388.7702 0 334900 -388.77038 -388.77038 -0.11942356 -0.26604651 0.015762605 -0.10798678 -388.77038 0 335000 -388.77038 -388.77038 0.75276876 0.69536726 0.29864666 1.2642924 -388.77038 0 335100 -388.77038 -388.77038 -0.00076320055 -0.002549777 -0.0040637127 0.0043238881 -388.77038 0 335200 -388.77038 -388.77038 0.0085701168 0.008088521 0.010665392 0.0069564376 -388.77038 0 335300 -388.77038 -388.77038 7.8892092e-05 8.6471015e-05 9.7425682e-05 5.2779578e-05 -388.77038 0 335400 -388.77038 -388.77038 -1.2106591e-08 2.1149523e-06 -7.9857823e-07 -1.3526939e-06 -388.77038 0 335500 -388.77038 -388.77038 -1.0634878e-08 -1.9944324e-08 -1.0693919e-08 -1.2663898e-09 -388.77038 0 335594 -388.77038 -388.77038 3.9889963e-09 1.5454712e-08 2.0263832e-08 -2.3751556e-08 -388.77038 0 Loop time of 1.13002 on 1 procs for 887 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 = -388.764198924 -388.770380348 -388.770380348 Force two-norm initial, final = 0.747865 4.32458e-11 Force max component initial, final = 0.686062 2.82939e-11 Final line search alpha, max atom move = 1 2.82939e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99524 | 0.99524 | 0.99524 | 0.0 | 88.07 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 2.12 Comm | 0.039233 | 0.039233 | 0.039233 | 0.0 | 3.47 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.07069 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 335594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335594 -388.70458 -388.70458 226.8008 174.9897 21.056722 484.35599 -388.70458 0 335600 -388.70764 -388.70764 -31.827928 -25.677233 -17.039292 -52.767258 -388.70764 0 335700 -388.70996 -388.70996 1.8872332 3.000225 1.0891823 1.5722924 -388.70996 0 335800 -388.71003 -388.71003 -0.52995413 -0.60665716 -0.48182309 -0.50138216 -388.71003 0 335900 -388.71003 -388.71003 -0.013449788 0.082362022 0.10278786 -0.22549924 -388.71003 0 336000 -388.71003 -388.71003 -0.013585163 -0.083538183 0.026661703 0.016120992 -388.71003 0 336100 -388.71003 -388.71003 -0.0025032369 -0.0039973052 -0.00053672397 -0.0029756815 -388.71003 0 336106 -388.71003 -388.71003 -0.00045836838 -0.00025195883 -0.00058815591 -0.00053499038 -388.71003 0 Loop time of 1.06553 on 1 procs for 512 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704581669 -388.710029474 -388.710029474 Force two-norm initial, final = 0.644772 2.34131e-06 Force max component initial, final = 0.577408 7.01719e-07 Final line search alpha, max atom move = 1 7.01719e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79306 | 0.79306 | 0.79306 | 0.0 | 74.43 Neigh | 0.090839 | 0.090839 | 0.090839 | 0.0 | 8.53 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.1473 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336106 -388.66165 -388.66165 194.42753 199.87053 14.009703 369.40236 -388.66165 0 336200 -388.66608 -388.66608 -161.51387 -156.04685 -234.18016 -94.314597 -388.66608 0 336300 -388.66626 -388.66626 -1.0294579 -0.78713024 -1.0330683 -1.2681751 -388.66626 0 336400 -388.66626 -388.66626 -0.0087011346 -0.01991034 0.040202038 -0.046395101 -388.66626 0 336500 -388.66626 -388.66626 -0.0021497342 -0.0066047208 0.00095688631 -0.00080136806 -388.66626 0 336600 -388.66626 -388.66626 -0.00013106822 -0.00059049562 0.0003083082 -0.00011101723 -388.66626 0 336700 -388.66626 -388.66626 -6.9529838e-05 -1.3313287e-05 -0.00011415521 -8.1121023e-05 -388.66626 0 336800 -388.66626 -388.66626 -2.9223453e-06 -3.2019354e-06 -2.7738265e-06 -2.7912741e-06 -388.66626 0 336810 -388.66626 -388.66626 6.2011538e-09 -6.7315812e-08 -7.5811744e-08 1.6173102e-07 -388.66626 0 Loop time of 1.02252 on 1 procs for 704 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661647874 -388.666263092 -388.666263092 Force two-norm initial, final = 0.525022 1.58855e-09 Force max component initial, final = 0.440655 5.08183e-10 Final line search alpha, max atom move = 1 5.08183e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81841 | 0.81841 | 0.81841 | 0.0 | 80.04 Neigh | 0.087061 | 0.087061 | 0.087061 | 0.0 | 8.51 Comm | 0.053015 | 0.053015 | 0.053015 | 0.0 | 5.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.06327 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 336810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336810 -388.63584 -388.63584 194.29275 305.92506 4.8792533 272.07393 -388.63584 0 336900 -388.63914 -388.63914 -61.629343 -54.758453 -45.13383 -84.995747 -388.63914 0 337000 -388.63923 -388.63923 0.8468432 0.26763066 2.2739417 -0.0010427796 -388.63923 0 337100 -388.63923 -388.63923 1.223154 0.62108518 1.7517712 1.2966056 -388.63923 0 337200 -388.63923 -388.63923 -0.40637195 -0.30638883 -0.45657601 -0.45615102 -388.63923 0 337300 -388.63923 -388.63923 0.057304135 0.057660759 0.055009239 0.059242408 -388.63923 0 337400 -388.63923 -388.63923 0.0058590251 0.004775292 0.0067767063 0.0060250769 -388.63923 0 337500 -388.63923 -388.63923 8.0047613e-06 5.7757925e-05 0.00010104134 -0.00013478498 -388.63923 0 337600 -388.63923 -388.63923 2.6700775e-07 1.6330374e-07 1.323269e-07 5.0539261e-07 -388.63923 0 337677 -388.63923 -388.63923 5.4079507e-09 3.2590149e-09 5.9427e-08 -4.6462162e-08 -388.63923 0 Loop time of 1.60498 on 1 procs for 867 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635838975 -388.639228955 -388.639228955 Force two-norm initial, final = 0.503515 9.36113e-11 Force max component initial, final = 0.365185 7.10005e-11 Final line search alpha, max atom move = 1 7.10005e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 82.06 Neigh | 0.057948 | 0.057948 | 0.057948 | 0.0 | 3.61 Comm | 0.08159 | 0.08159 | 0.08159 | 0.0 | 5.08 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1474 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337677 -388.62646 -388.62646 222.19269 314.94627 18.031612 333.60018 -388.62646 0 337700 -388.6284 -388.6284 -154.9659 -193.4331 -117.05134 -154.41325 -388.6284 0 337800 -388.62905 -388.62905 8.4843645 7.6710113 4.9048004 12.877282 -388.62905 0 337900 -388.62906 -388.62906 -0.15899085 -0.025922345 -0.27536166 -0.17568853 -388.62906 0 338000 -388.62907 -388.62907 0.10133051 0.1670306 0.1756394 -0.038678471 -388.62907 0 338100 -388.62907 -388.62907 0.0065622882 0.017446265 0.017453052 -0.015212453 -388.62907 0 338200 -388.62907 -388.62907 -0.00034374909 -0.00035277169 -0.00020025315 -0.00047822244 -388.62907 0 338300 -388.62907 -388.62907 -0.0016281697 -0.0016743428 -0.0020136301 -0.0011965363 -388.62907 0 338400 -388.62907 -388.62907 1.6637471e-06 -5.7806688e-05 -9.408588e-05 0.00015688381 -388.62907 0 338500 -388.62907 -388.62907 -2.6237788e-07 -2.2484791e-07 -3.2495067e-07 -2.3733505e-07 -388.62907 0 338531 -388.62907 -388.62907 2.661215e-08 2.2022673e-08 2.9740458e-08 2.8073319e-08 -388.62907 0 Loop time of 1.57878 on 1 procs for 854 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626459636 -388.629065865 -388.629065865 Force two-norm initial, final = 0.556761 6.36927e-11 Force max component initial, final = 0.398465 3.55523e-11 Final line search alpha, max atom move = 1 3.55523e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 80.28 Neigh | 0.11902 | 0.11902 | 0.11902 | 0.0 | 7.54 Comm | 0.041972 | 0.041972 | 0.041972 | 0.0 | 2.66 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1493 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 109 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 : 338531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338531 -388.62582 -388.62582 83.765259 54.458057 -2.0264552 198.86417 -388.62582 0 338600 -388.62645 -388.62645 9.7143145 13.295392 3.2467002 12.600852 -388.62645 0 338700 -388.62648 -388.62648 0.28933433 0.046723037 0.34247068 0.47880928 -388.62648 0 338800 -388.62648 -388.62648 0.17712356 0.28793882 0.14330404 0.10012782 -388.62648 0 338883 -388.62648 -388.62648 -2.3715702e-05 -8.4304574e-05 -0.00055608413 0.0005692416 -388.62648 0 Loop time of 0.49193 on 1 procs for 352 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 = -388.62582335 -388.62647834 -388.62647834 Force two-norm initial, final = 0.24925 2.96232e-06 Force max component initial, final = 0.237668 7.17005e-07 Final line search alpha, max atom move = 1 7.17005e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40084 | 0.40084 | 0.40084 | 0.0 | 81.48 Neigh | 0.033191 | 0.033191 | 0.033191 | 0.0 | 6.75 Comm | 0.0088089 | 0.0088089 | 0.0088089 | 0.0 | 1.79 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.07 Other | | 0.04871 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 64 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 : 338883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338883 -388.62768 -388.62768 35.343933 -4.3558834 -0.32018122 110.70786 -388.62768 0 338900 -388.62772 -388.62772 -10.852554 21.297441 -29.243591 -24.611511 -388.62772 0 339000 -388.62778 -388.62778 2.0871506 5.5237619 -0.80261476 1.5403045 -388.62778 0 339100 -388.62778 -388.62778 -0.0085426603 0.083851509 -0.10986795 0.00038845898 -388.62778 0 339200 -388.62778 -388.62778 0.0040243019 0.039788753 0.029888458 -0.057604305 -388.62778 0 339300 -388.62778 -388.62778 4.6187414e-05 -0.0001080104 8.9026053e-05 0.00015754659 -388.62778 0 339400 -388.62778 -388.62778 4.0102473e-06 4.3281723e-06 4.2553812e-06 3.4471883e-06 -388.62778 0 339500 -388.62778 -388.62778 2.1483468e-07 2.2857577e-07 2.1148447e-07 2.044438e-07 -388.62778 0 339600 -388.62778 -388.62778 -3.1383052e-09 -3.3720212e-09 -3.0777498e-09 -2.9651448e-09 -388.62778 0 339615 -388.62778 -388.62778 5.6734854e-11 -2.8397199e-09 3.1425863e-10 2.6956658e-09 -388.62778 0 Loop time of 1.09788 on 1 procs for 732 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627675288 -388.627782346 -388.627782346 Force two-norm initial, final = 0.133114 6.9685e-12 Force max component initial, final = 0.13235 3.39545e-12 Final line search alpha, max atom move = 1 3.39545e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90739 | 0.90739 | 0.90739 | 0.0 | 82.65 Neigh | 0.032417 | 0.032417 | 0.032417 | 0.0 | 2.95 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 2.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.016803 | 0.016803 | 0.016803 | 0.0 | 1.53 Other | | 0.1098 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339615 -388.63218 -388.63218 -11.269982 -69.318905 4.0343668 31.474593 -388.63218 0 339700 -388.6324 -388.6324 -1.9316976 -1.6973144 -2.287379 -1.8103996 -388.6324 0 339800 -388.6324 -388.6324 0.022542879 0.12668389 -0.12919745 0.070142203 -388.6324 0 339900 -388.6324 -388.6324 -0.2767469 -0.17467905 -0.38085608 -0.27470557 -388.6324 0 340000 -388.6324 -388.6324 0.026012936 0.022873453 0.028256115 0.02690924 -388.6324 0 340100 -388.6324 -388.6324 -0.00037869222 -0.00057171306 -0.00032866942 -0.00023569418 -388.6324 0 340200 -388.6324 -388.6324 -5.2197624e-09 6.0121627e-06 -1.7737912e-06 -4.2540308e-06 -388.6324 0 340300 -388.6324 -388.6324 3.0196778e-08 -9.0307021e-08 6.3509146e-08 1.1738821e-07 -388.6324 0 340400 -388.6324 -388.6324 -9.3204632e-08 -1.5819063e-07 -4.0627108e-08 -8.0796158e-08 -388.6324 0 340437 -388.6324 -388.6324 2.0494554e-08 1.0275443e-08 4.2643232e-08 8.5649883e-09 -388.6324 0 Loop time of 1.13453 on 1 procs for 822 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632181162 -388.632397659 -388.632397659 Force two-norm initial, final = 0.100093 5.36911e-11 Force max component initial, final = 0.0828807 5.09768e-11 Final line search alpha, max atom move = 1 5.09768e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97198 | 0.97198 | 0.97198 | 0.0 | 85.67 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 1.22 Comm | 0.031238 | 0.031238 | 0.031238 | 0.0 | 2.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.07 Other | | 0.1165 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 340437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340437 -388.64569 -388.64569 -179.06402 -359.49127 12.658487 -190.35928 -388.64569 0 340500 -388.64918 -388.64918 -147.48117 -161.649 -159.47425 -121.32027 -388.64918 0 340600 -388.65161 -388.65161 -2.8598652 -15.624508 -2.7861025 9.8310145 -388.65161 0 340700 -388.65181 -388.65181 0.079262952 1.3809522 0.88663945 -2.0298028 -388.65181 0 340800 -388.65182 -388.65182 1.8861941 2.1776445 1.3497096 2.1312282 -388.65182 0 340900 -388.65182 -388.65182 0.24666697 0.15432949 0.42314154 0.16252987 -388.65182 0 341000 -388.65182 -388.65182 0.19863171 0.10390604 0.30444967 0.18753943 -388.65182 0 341100 -388.65182 -388.65182 0.21299757 0.11640579 0.27325646 0.24933047 -388.65182 0 341200 -388.65182 -388.65182 0.37005882 0.30311543 0.48123403 0.32582702 -388.65182 0 341300 -388.65182 -388.65182 -0.0051856296 -0.01413039 0.0055592604 -0.0069857591 -388.65182 0 341400 -388.65182 -388.65182 -0.00036637893 -0.00021761355 -0.00050738315 -0.00037414011 -388.65182 0 341432 -388.65182 -388.65182 -9.8402249e-05 -0.0004596586 0.00012074111 4.3710747e-05 -388.65182 0 Loop time of 1.68561 on 1 procs for 995 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645693436 -388.651821856 -388.651821856 Force two-norm initial, final = 0.496477 1.59738e-06 Force max component initial, final = 0.429763 5.48827e-07 Final line search alpha, max atom move = 1 5.48827e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 77.60 Neigh | 0.205 | 0.205 | 0.205 | 0.0 | 12.16 Comm | 0.028161 | 0.028161 | 0.028161 | 0.0 | 1.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.06 Other | | 0.1432 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 198 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341432 -388.6873 -388.6873 -163.00271 -206.03153 -13.289308 -269.6873 -388.6873 0 341500 -388.69131 -388.69131 63.971229 37.099076 41.337645 113.47697 -388.69131 0 341600 -388.69196 -388.69196 3.2152223 3.013839 3.6065172 3.0253107 -388.69196 0 341700 -388.69197 -388.69197 -0.3157669 -0.94389346 0.11453165 -0.11793889 -388.69197 0 341800 -388.69197 -388.69197 -0.13187688 -0.13189672 -0.13788456 -0.12584936 -388.69197 0 341900 -388.69197 -388.69197 -0.09049104 -0.082979026 -0.083280956 -0.10521314 -388.69197 0 342000 -388.69197 -388.69197 -0.00026645616 -0.00050457618 -0.0014202345 0.0011254422 -388.69197 0 342081 -388.69197 -388.69197 0.00022169422 -0.00031653281 -0.00023860814 0.0012202236 -388.69197 0 Loop time of 0.94911 on 1 procs for 649 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 = -388.687302559 -388.691967326 -388.691967326 Force two-norm initial, final = 0.425327 1.5749e-06 Force max component initial, final = 0.32194 1.45692e-06 Final line search alpha, max atom move = 1 1.45692e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74296 | 0.74296 | 0.74296 | 0.0 | 78.28 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 11.17 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 2.65 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.07419 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342081 -388.74479 -388.74479 -166.65864 -140.01763 -22.065529 -337.89276 -388.74479 0 342100 -388.74839 -388.74839 -35.171851 -33.960285 -35.57096 -35.984308 -388.74839 0 342200 -388.74956 -388.74956 11.581327 -7.692917 33.568398 8.8685004 -388.74956 0 342300 -388.7496 -388.7496 -0.14388342 -0.2381046 -0.091475774 -0.10206989 -388.7496 0 342400 -388.74961 -388.74961 0.27430119 0.23621256 0.22441646 0.36227455 -388.74961 0 342500 -388.74961 -388.74961 -0.028609504 0.2524599 -0.32115011 -0.017138309 -388.74961 0 342600 -388.74961 -388.74961 0.019367459 -0.029802452 0.0214362 0.066468629 -388.74961 0 342700 -388.74961 -388.74961 0.28584275 0.30676198 0.23803735 0.31272891 -388.74961 0 342800 -388.74961 -388.74961 0.00069329011 -0.00092252371 0.0029520797 5.0314365e-05 -388.74961 0 342900 -388.74961 -388.74961 0.0029834788 0.0014465407 0.0037172482 0.0037866475 -388.74961 0 343000 -388.74961 -388.74961 -0.00011033154 -4.2782803e-07 -0.00016017161 -0.00017039517 -388.74961 0 343100 -388.74961 -388.74961 2.7708031e-06 1.1543866e-06 2.8872535e-06 4.2707692e-06 -388.74961 0 343133 -388.74961 -388.74961 -2.2335738e-07 -2.1719676e-07 -2.6673632e-07 -1.8613905e-07 -388.74961 0 Loop time of 1.82666 on 1 procs for 1052 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744793544 -388.749606119 -388.749606119 Force two-norm initial, final = 0.464583 4.79725e-10 Force max component initial, final = 0.403049 3.1793e-10 Final line search alpha, max atom move = 1 3.1793e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 85.36 Neigh | 0.060493 | 0.060493 | 0.060493 | 0.0 | 3.31 Comm | 0.055527 | 0.055527 | 0.055527 | 0.0 | 3.04 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1501 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343133 -388.81775 -388.81775 -191.3365 -134.51086 -21.163401 -418.33523 -388.81775 0 343200 -388.82282 -388.82282 1.3049818 -34.855869 44.755216 -5.9844016 -388.82282 0 343300 -388.82301 -388.82301 4.4920197 6.5202631 7.2132582 -0.25746203 -388.82301 0 343400 -388.82302 -388.82302 -0.030349645 -0.0072099923 -0.07996583 -0.0038731121 -388.82302 0 343500 -388.82302 -388.82302 0.0016989029 -0.0087153805 0.022863868 -0.0090517784 -388.82302 0 343600 -388.82302 -388.82302 0.037472312 0.047896907 0.043474857 0.021045173 -388.82302 0 343700 -388.82302 -388.82302 0.0093100456 0.00060852525 0.0099300566 0.017391555 -388.82302 0 343800 -388.82302 -388.82302 0.00010480682 0.00064830218 -0.0024078383 0.0020739566 -388.82302 0 343900 -388.82302 -388.82302 0.00015915674 0.000162392 0.00015925053 0.00015582769 -388.82302 0 344000 -388.82302 -388.82302 8.4379861e-11 2.8898315e-08 -1.4885345e-08 -1.375983e-08 -388.82302 0 344049 -388.82302 -388.82302 3.51965e-09 3.5182164e-09 3.0771211e-09 3.9636127e-09 -388.82302 0 Loop time of 2.02637 on 1 procs for 916 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.81774974 -388.82301677 -388.82301677 Force two-norm initial, final = 0.557671 8.37379e-12 Force max component initial, final = 0.498697 4.72542e-12 Final line search alpha, max atom move = 1 4.72542e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 83.32 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 5.58 Comm | 0.049474 | 0.049474 | 0.049474 | 0.0 | 2.44 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.06 Other | | 0.1741 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 107 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 : 344049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344049 -388.90401 -388.90401 -304.3033 -269.44596 -107.74606 -535.71789 -388.90401 0 344100 -388.91054 -388.91054 -11.437693 -18.216515 -6.4054575 -9.6911075 -388.91054 0 344200 -388.91081 -388.91081 0.78005065 0.048531182 2.0280098 0.26361098 -388.91081 0 344300 -388.91082 -388.91082 -0.21205302 -0.14393717 -0.8467732 0.3545513 -388.91082 0 344400 -388.91082 -388.91082 -0.3610904 -0.37906598 -0.36874339 -0.33546183 -388.91082 0 344500 -388.91082 -388.91082 -0.7875613 -0.88547883 -0.93225696 -0.5449481 -388.91082 0 344600 -388.91082 -388.91082 -0.076137408 -0.074660284 -0.081649954 -0.072101987 -388.91082 0 344700 -388.91082 -388.91082 0.0059818956 0.00022408476 0.0079772726 0.0097443295 -388.91082 0 344800 -388.91082 -388.91082 3.8284569e-07 5.4867579e-06 -4.8000426e-06 4.6182183e-07 -388.91082 0 344900 -388.91082 -388.91082 -2.6867959e-08 3.7564021e-08 -5.8331483e-08 -5.9836414e-08 -388.91082 0 344974 -388.91082 -388.91082 -6.5649005e-09 -8.8325842e-09 -8.4701256e-09 -2.3919917e-09 -388.91082 0 Loop time of 1.65101 on 1 procs for 925 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904014713 -388.910816643 -388.910816643 Force two-norm initial, final = 0.762942 1.78878e-11 Force max component initial, final = 0.638269 1.0518e-11 Final line search alpha, max atom move = 1 1.0518e-11 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 82.31 Neigh | 0.068316 | 0.068316 | 0.068316 | 0.0 | 4.14 Comm | 0.040425 | 0.040425 | 0.040425 | 0.0 | 2.45 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.06 Other | | 0.1822 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 344974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344974 -389.00514 -389.00514 -423.32455 -336.72105 -154.52088 -778.73172 -389.00514 0 345000 -389.01466 -389.01466 -91.327605 -105.09989 -81.497636 -87.385289 -389.01466 0 345100 -389.01642 -389.01642 3.1950395 9.4403046 -8.5623459 8.7071598 -389.01642 0 345200 -389.01649 -389.01649 -2.2619107 -3.6311469 1.5277309 -4.682316 -389.01649 0 345300 -389.0165 -389.0165 -0.6450129 -0.58474958 -0.62268801 -0.72760112 -389.0165 0 345400 -389.0165 -389.0165 1.0031112 1.2061069 0.27252526 1.5307015 -389.0165 0 345500 -389.0165 -389.0165 0.05516056 0.060455277 0.027657294 0.07736911 -389.0165 0 345600 -389.0165 -389.0165 0.0043162236 0.010004277 0.010726493 -0.0077820987 -389.0165 0 345700 -389.0165 -389.0165 0.00012981419 0.00052617746 -0.00040350332 0.00026676843 -389.0165 0 345800 -389.0165 -389.0165 7.6465224e-07 4.1471312e-07 1.1835025e-06 6.9574108e-07 -389.0165 0 345891 -389.0165 -389.0165 -1.0598547e-08 -1.1269901e-08 -1.1549356e-08 -8.9763848e-09 -389.0165 0 Loop time of 1.7511 on 1 procs for 917 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00514152 -389.0164981 -389.0164981 Force two-norm initial, final = 1.06379 2.5925e-11 Force max component initial, final = 0.9272 1.37358e-11 Final line search alpha, max atom move = 1 1.37358e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 78.89 Neigh | 0.074585 | 0.074585 | 0.074585 | 0.0 | 4.26 Comm | 0.097308 | 0.097308 | 0.097308 | 0.0 | 5.56 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.06 Other | | 0.1964 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 345891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345891 -389.12596 -389.12596 -385.27396 -217.2975 -103.55343 -834.97096 -389.12596 0 345900 -389.1328 -389.1328 -56.008061 -246.35055 -296.6122 374.93856 -389.1328 0 346000 -389.13577 -389.13577 -3.955531 -4.6392184 -6.9979834 -0.22939104 -389.13577 0 346100 -389.13583 -389.13583 -0.98076441 1.888697 -5.2700845 0.43909423 -389.13583 0 346200 -389.13583 -389.13583 0.26486285 0.32332171 0.15538153 0.31588532 -389.13583 0 346300 -389.13583 -389.13583 0.26206722 0.36081227 0.21698793 0.20840145 -389.13583 0 346400 -389.13583 -389.13583 0.060570543 0.083829893 0.063060487 0.034821251 -389.13583 0 346500 -389.13583 -389.13583 0.010971655 -0.010521684 0.028359543 0.015077105 -389.13583 0 346600 -389.13583 -389.13583 0.015826073 0.0066832055 0.030824474 0.0099705403 -389.13583 0 346700 -389.13583 -389.13583 -0.00028061456 -0.00027946418 -0.00030156988 -0.00026080963 -389.13583 0 346800 -389.13583 -389.13583 1.369246e-08 2.3277807e-09 1.9094531e-09 3.6840145e-08 -389.13583 0 346900 -389.13583 -389.13583 7.9408298e-08 9.5147296e-08 7.1930122e-08 7.1147475e-08 -389.13583 0 346968 -389.13583 -389.13583 -1.6643438e-09 1.8837783e-09 -4.7298306e-09 -2.146979e-09 -389.13583 0 Loop time of 1.42988 on 1 procs for 1077 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 = -389.125955331 -389.135827544 -389.135827544 Force two-norm initial, final = 1.07544 6.91804e-12 Force max component initial, final = 0.993226 5.6219e-12 Final line search alpha, max atom move = 1 5.6219e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 78.83 Neigh | 0.074679 | 0.074679 | 0.074679 | 0.0 | 5.22 Comm | 0.029987 | 0.029987 | 0.029987 | 0.0 | 2.10 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.08 Other | | 0.1966 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 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 : 346968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346968 -389.24527 -389.24527 -328.06727 -139.87075 -115.67437 -728.65668 -389.24527 0 347000 -389.25262 -389.25262 -9.6757309 -12.021953 -11.672474 -5.332766 -389.25262 0 347100 -389.25312 -389.25312 4.3228048 -3.0087874 2.2083675 13.768834 -389.25312 0 347200 -389.25313 -389.25313 0.33062858 0.73165708 -2.0668177 2.3270464 -389.25313 0 347300 -389.25313 -389.25313 0.21742346 0.25658068 0.37138541 0.024304285 -389.25313 0 347400 -389.25313 -389.25313 -0.18248688 0.2322931 -0.65715061 -0.12260313 -389.25313 0 347500 -389.25313 -389.25313 -0.12073794 -0.12155239 -0.17045434 -0.070207087 -389.25313 0 347600 -389.25313 -389.25313 -0.032875677 0.018516696 -0.057302863 -0.059840865 -389.25313 0 347700 -389.25313 -389.25313 -0.001007245 0.00080631568 -0.0047771883 0.00094913772 -389.25313 0 347800 -389.25313 -389.25313 0.0037547983 0.0032643389 0.0036476935 0.0043523624 -389.25313 0 347900 -389.25313 -389.25313 -6.4700796e-05 -0.00024899758 -6.3139383e-05 0.00011803457 -389.25313 0 348000 -389.25313 -389.25313 -1.8100985e-06 -1.4937343e-06 1.3028701e-06 -5.2394313e-06 -389.25313 0 348100 -389.25313 -389.25313 1.6080364e-08 1.4440465e-08 3.0993319e-08 2.807308e-09 -389.25313 0 348200 -389.25313 -389.25313 -2.5483434e-09 -1.8560807e-10 -2.4215702e-09 -5.0378519e-09 -389.25313 0 348232 -389.25313 -389.25313 2.8439999e-10 6.0694021e-11 2.9593336e-10 4.9657258e-10 -389.25313 0 Loop time of 2.33125 on 1 procs for 1264 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245267092 -389.253133353 -389.253133353 Force two-norm initial, final = 0.93851 4.28954e-12 Force max component initial, final = 0.866186 1.256e-12 Final line search alpha, max atom move = 1 1.256e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8792 | 1.8792 | 1.8792 | 0.0 | 80.61 Neigh | 0.040839 | 0.040839 | 0.040839 | 0.0 | 1.75 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 5.12 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.06 Other | | 0.2901 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 83 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348232 -389.35192 -389.35192 -251.93634 -81.454011 -104.35528 -569.99974 -389.35192 0 348300 -389.35735 -389.35735 13.2357 13.571518 14.389802 11.745781 -389.35735 0 348400 -389.35742 -389.35742 -0.10823442 -0.20708251 -0.11828716 0.00066641428 -389.35742 0 348500 -389.35742 -389.35742 0.20884994 0.24975293 0.25237896 0.12441793 -389.35742 0 348600 -389.35742 -389.35742 0.063994255 0.019968982 0.088492467 0.083521315 -389.35742 0 348700 -389.35742 -389.35742 0.018924863 0.018778577 0.021201282 0.016794729 -389.35742 0 348800 -389.35742 -389.35742 0.00013841647 -0.0009958889 0.00011007563 0.0013010627 -389.35742 0 348900 -389.35742 -389.35742 0.0001061981 0.00014282 -0.00028319579 0.00045897009 -389.35742 0 349000 -389.35742 -389.35742 5.1681925e-05 5.1418403e-05 5.415372e-05 4.9473652e-05 -389.35742 0 349100 -389.35742 -389.35742 6.5401423e-08 7.1931005e-08 7.327288e-08 5.1000385e-08 -389.35742 0 349200 -389.35742 -389.35742 -2.7516847e-09 -1.033023e-09 -4.2797943e-09 -2.9422366e-09 -389.35742 0 349236 -389.35742 -389.35742 -2.0167404e-09 -1.2454278e-08 3.9327896e-09 2.4712675e-09 -389.35742 0 Loop time of 1.743 on 1 procs for 1004 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351920481 -389.357421272 -389.357421272 Force two-norm initial, final = 0.740531 1.64093e-11 Force max component initial, final = 0.677234 1.47888e-11 Final line search alpha, max atom move = 1 1.47888e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3473 | 1.3473 | 1.3473 | 0.0 | 77.30 Neigh | 0.059567 | 0.059567 | 0.059567 | 0.0 | 3.42 Comm | 0.047788 | 0.047788 | 0.047788 | 0.0 | 2.74 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.07 Other | | 0.2869 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349236 -389.4368 -389.4368 -186.88048 -51.977744 -96.450418 -412.21328 -389.4368 0 349300 -389.44024 -389.44024 -3.7485207 -7.3354989 -0.85541156 -3.0546518 -389.44024 0 349400 -389.4403 -389.4403 -3.9346132 -5.1594459 -6.8478261 0.20343243 -389.4403 0 349500 -389.4403 -389.4403 0.74495991 0.93740242 1.6124215 -0.31494416 -389.4403 0 349600 -389.4403 -389.4403 -0.083552862 0.015641487 -0.079542506 -0.18675757 -389.4403 0 349700 -389.4403 -389.4403 0.0060386745 0.0094951585 -0.029964179 0.038585044 -389.4403 0 349800 -389.4403 -389.4403 0.00072428631 0.0020495214 0.0005572151 -0.00043387752 -389.4403 0 349900 -389.4403 -389.4403 3.8526259e-07 5.9291779e-07 1.6715531e-06 -1.1086831e-06 -389.4403 0 350000 -389.4403 -389.4403 5.5817793e-09 -2.3141235e-08 5.3877545e-08 -1.3990973e-08 -389.4403 0 350083 -389.4403 -389.4403 -9.8254461e-10 -2.5477184e-09 -4.2826932e-09 3.8827778e-09 -389.4403 0 Loop time of 1.73002 on 1 procs for 847 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436802369 -389.440304342 -389.440304342 Force two-norm initial, final = 0.546342 1.22689e-11 Force max component initial, final = 0.489575 5.0852e-12 Final line search alpha, max atom move = 1 5.0852e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 86.13 Neigh | 0.035404 | 0.035404 | 0.035404 | 0.0 | 2.05 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 1.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.1721 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 350083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350083 -389.49636 -389.49636 -122.92141 -8.5686263 -110.54597 -249.64963 -389.49636 0 350100 -389.49774 -389.49774 10.479034 10.60606 10.361079 10.469964 -389.49774 0 350200 -389.49786 -389.49786 1.0811737 -1.9284115 3.9868454 1.1850872 -389.49786 0 350300 -389.49786 -389.49786 -0.53108571 -0.54055941 -0.60047818 -0.45221954 -389.49786 0 350400 -389.49786 -389.49786 -0.018419672 -0.043447551 0.1202265 -0.13203796 -389.49786 0 350500 -389.49786 -389.49786 0.0039925669 0.0025253774 -0.007737627 0.01718995 -389.49786 0 350600 -389.49786 -389.49786 -0.00058141048 -0.0018967182 -0.0044003214 0.0045528081 -389.49786 0 350700 -389.49786 -389.49786 -6.8312645e-05 -0.00014052987 -0.00026923338 0.00020482532 -389.49786 0 350800 -389.49786 -389.49786 -1.9390622e-06 -2.0639198e-06 -2.0518055e-06 -1.7014613e-06 -389.49786 0 350900 -389.49786 -389.49786 9.9108398e-09 7.5310876e-08 1.808298e-07 -2.2640816e-07 -389.49786 0 350977 -389.49786 -389.49786 2.1619231e-09 6.780014e-09 -6.3383968e-09 6.044152e-09 -389.49786 0 Loop time of 1.74881 on 1 procs for 894 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496360241 -389.497859154 -389.497859154 Force two-norm initial, final = 0.352941 1.3987e-11 Force max component initial, final = 0.29641 8.04727e-12 Final line search alpha, max atom move = 1 8.04727e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4312 | 1.4312 | 1.4312 | 0.0 | 81.84 Neigh | 0.09574 | 0.09574 | 0.09574 | 0.0 | 5.47 Comm | 0.066857 | 0.066857 | 0.066857 | 0.0 | 3.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.06 Other | | 0.1538 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 350977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350977 -389.52343 -389.52343 -52.641383 59.469361 -43.064128 -174.32938 -389.52343 0 351000 -389.52369 -389.52369 7.0478612 7.2332142 3.3939125 10.516457 -389.52369 0 351100 -389.52372 -389.52372 1.2488461 -0.13570947 0.0022320077 3.8800158 -389.52372 0 351200 -389.52373 -389.52373 1.0732732 1.3501004 -0.68060677 2.550326 -389.52373 0 351300 -389.52373 -389.52373 0.96070027 -0.10000067 1.9928485 0.989253 -389.52373 0 351400 -389.52373 -389.52373 -0.0092416664 -0.011090927 0.005520563 -0.022154635 -389.52373 0 351500 -389.52373 -389.52373 -0.0011408273 -0.0027550808 -0.0026873502 0.0020199492 -389.52373 0 351600 -389.52373 -389.52373 2.1269828e-05 2.3953174e-05 1.674384e-05 2.3112471e-05 -389.52373 0 351700 -389.52373 -389.52373 -6.7280713e-08 -1.9937556e-06 1.6183101e-06 1.7360336e-07 -389.52373 0 351800 -389.52373 -389.52373 -5.4903451e-08 -6.6812134e-08 -4.7513043e-08 -5.0385176e-08 -389.52373 0 351900 -389.52373 -389.52373 -5.5934761e-09 -9.5977875e-09 -4.4112588e-09 -2.7713821e-09 -389.52373 0 351973 -389.52373 -389.52373 -4.776615e-09 -3.7992257e-09 -2.5903349e-09 -7.9402845e-09 -389.52373 0 Loop time of 1.49564 on 1 procs for 996 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523431047 -389.523727705 -389.523727705 Force two-norm initial, final = 0.229721 1.09464e-11 Force max component initial, final = 0.206946 9.42696e-12 Final line search alpha, max atom move = 1 9.42696e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 79.07 Neigh | 0.018835 | 0.018835 | 0.018835 | 0.0 | 1.26 Comm | 0.078517 | 0.078517 | 0.078517 | 0.0 | 5.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.2145 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 351973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351973 -389.51508 -389.51508 68.770957 83.424335 21.785299 101.10324 -389.51508 0 352000 -389.51541 -389.51541 -11.577672 -5.7158523 -14.849805 -14.167359 -389.51541 0 352100 -389.51542 -389.51542 -2.4313067 -1.7693276 -5.4462689 -0.078323621 -389.51542 0 352200 -389.51542 -389.51542 -0.95657371 -0.3133798 -0.47084691 -2.0854944 -389.51542 0 352300 -389.51542 -389.51542 -0.89249058 -2.0348814 -0.70069887 0.058108576 -389.51542 0 352400 -389.51542 -389.51542 0.0035855765 -0.040683988 0.058137734 -0.0066970158 -389.51542 0 352500 -389.51542 -389.51542 0.031368825 0.028424125 0.040833234 0.024849116 -389.51542 0 352600 -389.51542 -389.51542 0.0028460095 -0.0038967267 0.03873988 -0.026305125 -389.51542 0 352700 -389.51542 -389.51542 -0.0024439611 -0.0013518359 0.003724005 -0.0097040524 -389.51542 0 352800 -389.51542 -389.51542 -9.7639821e-06 -1.1368737e-05 -9.430599e-06 -8.4926101e-06 -389.51542 0 352900 -389.51542 -389.51542 1.0969851e-06 3.3089801e-07 1.6693894e-06 1.2906681e-06 -389.51542 0 353000 -389.51542 -389.51542 -2.9817257e-09 -3.6904034e-09 -1.8987528e-09 -3.3560209e-09 -389.51542 0 353046 -389.51542 -389.51542 1.3470521e-08 1.3166967e-08 8.9985039e-09 1.8246093e-08 -389.51542 0 Loop time of 1.37966 on 1 procs for 1073 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 = -389.515083899 -389.515422876 -389.515422876 Force two-norm initial, final = 0.172681 2.88936e-11 Force max component initial, final = 0.12001 2.16587e-11 Final line search alpha, max atom move = 1 2.16587e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 88.85 Neigh | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 0.69 Comm | 0.055312 | 0.055312 | 0.055312 | 0.0 | 4.01 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.07 Other | | 0.0878 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 353046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353046 -389.47835 -389.47835 78.705052 41.788895 44.305961 150.0203 -389.47835 0 353100 -389.47923 -389.47923 -1.1954646 -0.94508339 -1.5664057 -1.0749048 -389.47923 0 353200 -389.47924 -389.47924 -0.88450053 0.34775269 -2.363133 -0.63812129 -389.47924 0 353300 -389.47924 -389.47924 -0.88608597 -1.5148288 -0.6224269 -0.5210022 -389.47924 0 353400 -389.47924 -389.47924 -0.26529267 -0.86153727 0.15263316 -0.086973905 -389.47924 0 353500 -389.47924 -389.47924 0.0051171024 0.0055169831 0.00429832 0.005536004 -389.47924 0 353600 -389.47924 -389.47924 2.3310587e-05 -0.0018465706 0.00010955589 0.0018069465 -389.47924 0 353690 -389.47924 -389.47924 -1.3257548e-05 -4.6792219e-05 8.5273581e-05 -7.8254005e-05 -389.47924 0 Loop time of 0.944744 on 1 procs for 644 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478350713 -389.479237736 -389.479237736 Force two-norm initial, final = 0.226272 1.4917e-07 Force max component initial, final = 0.178092 1.01239e-07 Final line search alpha, max atom move = 1 1.01239e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81367 | 0.81367 | 0.81367 | 0.0 | 86.13 Neigh | 0.012656 | 0.012656 | 0.012656 | 0.0 | 1.34 Comm | 0.03546 | 0.03546 | 0.03546 | 0.0 | 3.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.08216 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 353690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353690 -389.42136 -389.42136 129.28469 10.80208 79.471292 297.58071 -389.42136 0 353700 -389.42285 -389.42285 -55.066247 -76.528548 -148.4874 59.817212 -389.42285 0 353800 -389.42309 -389.42309 -3.3315514 -3.8451042 -6.0616684 -0.087881581 -389.42309 0 353900 -389.42309 -389.42309 0.097739792 -0.54382716 0.63908712 0.19795941 -389.42309 0 354000 -389.42309 -389.42309 -0.049021092 -0.06315621 -0.069389567 -0.0145175 -389.42309 0 354100 -389.42309 -389.42309 -0.18756292 -0.2467129 -0.12762825 -0.18834762 -389.42309 0 354200 -389.42309 -389.42309 -0.031494161 -0.0028740516 -0.085956393 -0.0056520388 -389.42309 0 354300 -389.42309 -389.42309 -0.01474626 -0.026470342 -0.020802528 0.0030340908 -389.42309 0 354341 -389.42309 -389.42309 0.0034862785 0.010370432 0.0069281792 -0.0068397759 -389.42309 0 Loop time of 1.02834 on 1 procs for 651 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42135767 -389.423090756 -389.423090756 Force two-norm initial, final = 0.398749 2.18762e-05 Force max component initial, final = 0.353302 1.23157e-05 Final line search alpha, max atom move = 1 1.23157e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81243 | 0.81243 | 0.81243 | 0.0 | 79.00 Neigh | 0.04272 | 0.04272 | 0.04272 | 0.0 | 4.15 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 4.55 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.1256 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354341 -389.36885 -389.36885 62.846808 -8.4076621 -48.448225 245.39631 -389.36885 0 354400 -389.36973 -389.36973 4.3349406 4.4870459 4.4115555 4.1062205 -389.36973 0 354500 -389.36975 -389.36975 0.13287676 0.1367504 0.2344638 0.027416087 -389.36975 0 354600 -389.36975 -389.36975 0.34185775 -0.017412992 0.61983702 0.42314924 -389.36975 0 354700 -389.36975 -389.36975 -0.0025695532 -0.016415886 -0.0011575211 0.009864748 -389.36975 0 354800 -389.36975 -389.36975 0.00077737457 -0.000185466 0.0011955786 0.0013220111 -389.36975 0 354820 -389.36975 -389.36975 0.0029612493 0.019478776 0.0040004926 -0.01459552 -389.36975 0 Loop time of 0.734731 on 1 procs for 479 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368846717 -389.369747412 -389.369747412 Force two-norm initial, final = 0.316474 2.9612e-05 Force max component initial, final = 0.291399 2.31341e-05 Final line search alpha, max atom move = 1 2.31341e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58933 | 0.58933 | 0.58933 | 0.0 | 80.21 Neigh | 0.050998 | 0.050998 | 0.050998 | 0.0 | 6.94 Comm | 0.040865 | 0.040865 | 0.040865 | 0.0 | 5.56 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.053 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 354820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354820 -389.29133 -389.29133 192.26224 10.306721 104.6549 461.8251 -389.29133 0 354900 -389.2944 -389.2944 -2.2157186 -2.0436848 -2.123466 -2.4800052 -389.2944 0 355000 -389.29442 -389.29442 -4.7481858 -5.3816975 -3.9026566 -4.9602033 -389.29442 0 355100 -389.29442 -389.29442 -0.2633345 -0.092047233 -0.41005524 -0.28790103 -389.29442 0 355200 -389.29442 -389.29442 0.044097651 0.04573814 0.043792178 0.042762634 -389.29442 0 355300 -389.29442 -389.29442 -0.025330495 -0.020189696 -0.04733911 -0.0084626798 -389.29442 0 355400 -389.29442 -389.29442 -0.0027155586 -0.0022006908 -0.0059898711 4.3886227e-05 -389.29442 0 355500 -389.29442 -389.29442 -3.2478589e-05 2.6185794e-06 -8.6026481e-05 -1.4027865e-05 -389.29442 0 355506 -389.29442 -389.29442 -3.2009274e-05 -9.4631888e-05 -2.7894918e-05 2.6498985e-05 -389.29442 0 Loop time of 1.04598 on 1 procs for 686 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2913264 -389.294418412 -389.294418412 Force two-norm initial, final = 0.598447 1.30021e-07 Force max component initial, final = 0.548457 1.12428e-07 Final line search alpha, max atom move = 1 1.12428e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81682 | 0.81682 | 0.81682 | 0.0 | 78.09 Neigh | 0.05714 | 0.05714 | 0.05714 | 0.0 | 5.46 Comm | 0.031608 | 0.031608 | 0.031608 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.1396 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 89 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 : 355506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355506 -389.21592 -389.21592 186.32057 3.6431954 97.26241 458.0561 -389.21592 0 355600 -389.21875 -389.21875 6.553393 11.751533 5.6439679 2.2646776 -389.21875 0 355700 -389.21877 -389.21877 -1.1431946 -0.5583375 -1.1405506 -1.7306957 -389.21877 0 355800 -389.21877 -389.21877 -0.78730718 -1.2400737 -1.033783 -0.088064887 -389.21877 0 355900 -389.21877 -389.21877 -0.58250764 -0.35217056 -1.0498135 -0.34553882 -389.21877 0 356000 -389.21877 -389.21877 -0.089732397 0.10270901 0.033817107 -0.40572331 -389.21877 0 356100 -389.21877 -389.21877 0.17408376 0.24867794 0.023572443 0.25000088 -389.21877 0 356200 -389.21877 -389.21877 0.21972737 0.28995331 0.20348362 0.16574519 -389.21877 0 356300 -389.21877 -389.21877 0.0016170319 0.0022829313 0.0011644856 0.0014036789 -389.21877 0 356400 -389.21877 -389.21877 4.8678357e-05 4.6110694e-05 3.159756e-05 6.8326818e-05 -389.21877 0 356500 -389.21877 -389.21877 -1.8157195e-07 9.6697683e-08 -5.1442305e-07 -1.2699048e-07 -389.21877 0 356600 -389.21877 -389.21877 1.3184173e-08 2.0238989e-08 1.8418914e-08 8.9461455e-10 -389.21877 0 356691 -389.21877 -389.21877 2.6597925e-09 3.7365584e-10 8.0577735e-10 6.7999442e-09 -389.21877 0 Loop time of 1.70149 on 1 procs for 1185 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215919423 -389.218768234 -389.218768234 Force two-norm initial, final = 0.588717 8.54261e-12 Force max component initial, final = 0.544134 8.07694e-12 Final line search alpha, max atom move = 1 8.07694e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 79.02 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 2.31 Comm | 0.072942 | 0.072942 | 0.072942 | 0.0 | 4.29 Output | 0.012422 | 0.012422 | 0.012422 | 0.0 | 0.73 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.06 Other | | 0.2312 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 75 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 : 356691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356691 -389.14737 -389.14737 174.04944 28.413981 78.60424 415.13009 -389.14737 0 356700 -389.14923 -389.14923 110.57469 176.96732 89.564553 65.192197 -389.14923 0 356800 -389.14964 -389.14964 -1.349781 -0.18886194 -0.51617525 -3.3443058 -389.14964 0 356900 -389.14965 -389.14965 0.33457768 0.74687999 0.15868747 0.098165592 -389.14965 0 357000 -389.14965 -389.14965 -0.45836176 -0.62338245 -0.25339844 -0.49830439 -389.14965 0 357100 -389.14965 -389.14965 -0.0059206383 -0.066938715 0.058149513 -0.0089727129 -389.14965 0 357200 -389.14965 -389.14965 -0.025373198 -0.025392817 -0.014171928 -0.036554848 -389.14965 0 357300 -389.14965 -389.14965 -3.9666749e-05 0.00023166437 -0.00047190113 0.00012123651 -389.14965 0 357400 -389.14965 -389.14965 -2.0830377e-06 6.0796402e-05 7.028377e-05 -0.00013732929 -389.14965 0 357500 -389.14965 -389.14965 2.7506943e-07 -7.3067613e-07 -3.5949775e-07 1.9153822e-06 -389.14965 0 357600 -389.14965 -389.14965 4.0049586e-09 -1.6836841e-09 1.8906034e-08 -5.2074744e-09 -389.14965 0 357632 -389.14965 -389.14965 -9.9777194e-09 -2.0229408e-09 -7.6669061e-09 -2.0243311e-08 -389.14965 0 Loop time of 1.52829 on 1 procs for 941 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147373354 -389.149654427 -389.149654427 Force two-norm initial, final = 0.530813 2.89261e-11 Force max component initial, final = 0.493281 2.40524e-11 Final line search alpha, max atom move = 1 2.40524e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 74.47 Neigh | 0.11559 | 0.11559 | 0.11559 | 0.0 | 7.56 Comm | 0.093949 | 0.093949 | 0.093949 | 0.0 | 6.15 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.1796 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 357632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357632 -389.09071 -389.09071 168.0792 75.137415 61.448052 367.65213 -389.09071 0 357700 -389.09245 -389.09245 6.294919 5.7881458 6.3134967 6.7831145 -389.09245 0 357800 -389.09249 -389.09249 -0.5405128 -0.85722392 -0.61423579 -0.15007869 -389.09249 0 357900 -389.09249 -389.09249 -0.61808239 -0.048901282 -0.59017916 -1.2151667 -389.09249 0 358000 -389.09249 -389.09249 -0.94818364 -0.5526621 -1.316475 -0.97541384 -389.09249 0 358100 -389.09249 -389.09249 -0.00063225577 0.0051105893 -0.01029729 0.0032899338 -389.09249 0 358200 -389.09249 -389.09249 0.0082151773 0.0090973482 0.008207963 0.0073402205 -389.09249 0 358300 -389.09249 -389.09249 -2.2546094e-05 -7.829415e-05 0.00030329824 -0.00029264237 -389.09249 0 358400 -389.09249 -389.09249 4.2886072e-07 3.5542897e-07 -3.6052492e-06 4.5364024e-06 -389.09249 0 358500 -389.09249 -389.09249 6.4013834e-11 -6.4461915e-10 -1.4117623e-09 2.248423e-09 -389.09249 0 358524 -389.09249 -389.09249 1.0413194e-08 1.8679487e-08 3.0158536e-09 9.5442404e-09 -389.09249 0 Loop time of 1.56048 on 1 procs for 892 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090714379 -389.09249106 -389.09249106 Force two-norm initial, final = 0.473834 2.63578e-11 Force max component initial, final = 0.436985 2.22071e-11 Final line search alpha, max atom move = 1 2.22071e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3274 | 1.3274 | 1.3274 | 0.0 | 85.06 Neigh | 0.067448 | 0.067448 | 0.067448 | 0.0 | 4.32 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 2.80 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1209 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 358524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358524 -389.04752 -389.04752 59.751043 -87.937049 5.4274958 261.76268 -389.04752 0 358600 -389.04834 -389.04834 -0.0074385238 3.3754095 0.24142335 -3.6391484 -389.04834 0 358700 -389.04836 -389.04836 -0.8424851 -1.5653497 0.07148469 -1.0335903 -389.04836 0 358800 -389.04837 -389.04837 -0.20140959 -0.11661241 -0.27963552 -0.20798083 -389.04837 0 358900 -389.04837 -389.04837 -0.0081177091 -0.005890655 -0.0076525503 -0.010809922 -389.04837 0 359000 -389.04837 -389.04837 -0.00016692536 -8.7363328e-05 -6.8719404e-05 -0.00034469334 -389.04837 0 359100 -389.04837 -389.04837 -1.225409e-06 -4.576251e-06 1.9030023e-05 -1.8129999e-05 -389.04837 0 359160 -389.04837 -389.04837 -2.4957452e-07 5.2800839e-06 -4.3389632e-06 -1.6898442e-06 -389.04837 0 Loop time of 0.922317 on 1 procs for 636 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047516956 -389.048365078 -389.048365078 Force two-norm initial, final = 0.341863 9.00661e-09 Force max component initial, final = 0.311216 6.27912e-09 Final line search alpha, max atom move = 1 6.27912e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75077 | 0.75077 | 0.75077 | 0.0 | 81.40 Neigh | 0.027949 | 0.027949 | 0.027949 | 0.0 | 3.03 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 5.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.08 Other | | 0.09597 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 359160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359160 -389.01484 -389.01484 104.05088 47.101174 7.0054509 258.04602 -389.01484 0 359200 -389.01553 -389.01553 -20.483272 -27.394257 -17.887891 -16.167668 -389.01553 0 359300 -389.01558 -389.01558 -3.5917157 -3.6014207 -1.9762163 -5.19751 -389.01558 0 359400 -389.01558 -389.01558 -0.30079899 -0.36502055 -0.60923841 0.071861985 -389.01558 0 359500 -389.01558 -389.01558 0.014687708 -0.029087718 0.10554824 -0.032397398 -389.01558 0 359596 -389.01558 -389.01558 0.001177171 -0.0020271693 0.0030933594 0.0024653228 -389.01558 0 Loop time of 0.705309 on 1 procs for 436 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 = -389.014835276 -389.015579441 -389.015579441 Force two-norm initial, final = 0.322982 1.27374e-05 Force max component initial, final = 0.306836 3.67937e-06 Final line search alpha, max atom move = 1 3.67937e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54704 | 0.54704 | 0.54704 | 0.0 | 77.56 Neigh | 0.059829 | 0.059829 | 0.059829 | 0.0 | 8.48 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 4.10 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.07 Other | | 0.06894 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 359596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359596 -388.99655 -388.99655 170.65551 224.96526 19.550696 267.45056 -388.99655 0 359600 -388.99668 -388.99668 -61.873991 -34.949338 -237.20113 86.52849 -388.99668 0 359700 -388.99729 -388.99729 3.4134988 14.578676 -4.7007188 0.3625389 -388.99729 0 359800 -388.99729 -388.99729 0.27826997 0.35595162 0.74920975 -0.27035146 -388.99729 0 359900 -388.99729 -388.99729 -0.14687037 -0.077714059 -0.14173026 -0.2211668 -388.99729 0 360000 -388.99729 -388.99729 0.094489331 0.002331059 -0.18909822 0.47023515 -388.99729 0 360100 -388.99729 -388.99729 -0.0001867806 0.0093129069 0.014060186 -0.023933434 -388.99729 0 360200 -388.99729 -388.99729 -4.0401393e-06 0.00054660205 -0.00034153166 -0.00021719081 -388.99729 0 360300 -388.99729 -388.99729 -4.5457322e-07 2.5316187e-05 -4.8321724e-06 -2.1847734e-05 -388.99729 0 360400 -388.99729 -388.99729 -1.1311058e-08 -4.4532306e-08 -3.3942548e-08 4.4541681e-08 -388.99729 0 360500 -388.99729 -388.99729 -3.577053e-08 -3.2190972e-08 -4.0004428e-08 -3.511619e-08 -388.99729 0 360600 -388.99729 -388.99729 1.6995112e-08 3.0808723e-08 1.7655105e-08 2.521508e-09 -388.99729 0 360673 -388.99729 -388.99729 1.6039246e-09 1.4876099e-09 1.0434667e-09 2.2806972e-09 -388.99729 0 Loop time of 1.84825 on 1 procs for 1077 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996551264 -388.997293089 -388.997293089 Force two-norm initial, final = 0.422491 4.60347e-12 Force max component initial, final = 0.318079 2.71256e-12 Final line search alpha, max atom move = 1 2.71256e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5004 | 1.5004 | 1.5004 | 0.0 | 81.18 Neigh | 0.064553 | 0.064553 | 0.064553 | 0.0 | 3.49 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 2.47 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.07 Other | | 0.2362 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 81 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 : 360673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360673 -388.99237 -388.99237 59.026543 12.842808 8.5308438 155.70598 -388.99237 0 360700 -388.99249 -388.99249 -3.8824431 1.8811854 -10.784202 -2.744313 -388.99249 0 360800 -388.99253 -388.99253 0.036974001 0.4519152 -0.33380977 -0.0071834225 -388.99253 0 360900 -388.99253 -388.99253 0.021946974 0.025545894 0.03937961 0.00091541735 -388.99253 0 361000 -388.99253 -388.99253 -0.00018312005 -0.00065331613 0.00015989511 -5.5939123e-05 -388.99253 0 361100 -388.99253 -388.99253 3.8894414e-05 -0.00031694721 0.0003147631 0.00011886735 -388.99253 0 361160 -388.99253 -388.99253 2.6601597e-06 2.6373917e-06 3.0572326e-06 2.2858548e-06 -388.99253 0 Loop time of 0.809218 on 1 procs for 487 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99236855 -388.992533305 -388.992533305 Force two-norm initial, final = 0.187384 5.84467e-09 Force max component initial, final = 0.185235 3.63767e-09 Final line search alpha, max atom move = 1 3.63767e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68192 | 0.68192 | 0.68192 | 0.0 | 84.27 Neigh | 0.0094583 | 0.0094583 | 0.0094583 | 0.0 | 1.17 Comm | 0.028915 | 0.028915 | 0.028915 | 0.0 | 3.57 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.08824 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 361160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361160 -388.99943 -388.99943 -37.595677 -157.98535 -2.5223502 47.720672 -388.99943 0 361200 -388.99954 -388.99954 -0.53775988 0.49887838 -1.6376514 -0.47450666 -388.99954 0 361300 -388.99954 -388.99954 0.0013418285 0.011176571 -0.0011906703 -0.0059604156 -388.99954 0 361400 -388.99954 -388.99954 0.00063946811 -0.00087308603 0.0017158378 0.0010756526 -388.99954 0 361500 -388.99954 -388.99954 5.8550619e-05 0.00041207727 -0.00018771322 -4.8712192e-05 -388.99954 0 361600 -388.99954 -388.99954 3.9502893e-06 1.5761532e-06 2.1034728e-06 8.171242e-06 -388.99954 0 361676 -388.99954 -388.99954 -6.9042951e-08 4.7827064e-07 -3.1641254e-07 -3.6898696e-07 -388.99954 0 Loop time of 1.03688 on 1 procs for 516 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999427915 -388.999540665 -388.999540665 Force two-norm initial, final = 0.200106 8.15518e-10 Force max component initial, final = 0.187968 5.69134e-10 Final line search alpha, max atom move = 1 5.69134e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80823 | 0.80823 | 0.80823 | 0.0 | 77.95 Neigh | 0.004427 | 0.004427 | 0.004427 | 0.0 | 0.43 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 3.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.1899 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 361676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361676 -389.02097 -389.02097 -38.034463 -82.637843 2.2665239 -33.732071 -389.02097 0 361700 -389.02119 -389.02119 -0.89625614 -2.6617068 0.67966196 -0.70672361 -389.02119 0 361800 -389.02119 -389.02119 0.072993757 -0.21702393 0.12950768 0.30649752 -389.02119 0 361900 -389.02119 -389.02119 0.00829895 0.00015984437 0.026684359 -0.0019473532 -389.02119 0 362000 -389.02119 -389.02119 0.0026625917 0.0082909815 0.0052732195 -0.0055764258 -389.02119 0 362100 -389.02119 -389.02119 5.1852192e-06 -3.2143104e-05 4.7841714e-05 -1.4295227e-07 -389.02119 0 362200 -389.02119 -389.02119 -6.924474e-06 -1.4195999e-05 -1.4622829e-05 8.0454056e-06 -389.02119 0 362300 -389.02119 -389.02119 -3.050189e-07 -3.2528442e-07 -2.8313043e-07 -3.0664186e-07 -389.02119 0 362386 -389.02119 -389.02119 1.860798e-09 5.3834481e-09 8.8958477e-10 -6.9063876e-10 -389.02119 0 Loop time of 1.42662 on 1 procs for 710 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020969202 -389.021186259 -389.021186259 Force two-norm initial, final = 0.121234 1.17503e-11 Force max component initial, final = 0.0983169 6.40526e-12 Final line search alpha, max atom move = 1 6.40526e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 80.02 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Comm | 0.061872 | 0.061872 | 0.061872 | 0.0 | 4.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.013089 | 0.013089 | 0.013089 | 0.0 | 0.92 Other | | 0.209 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 362386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362386 -389.05324 -389.05324 -43.881468 50.895082 -9.9960472 -172.54344 -389.05324 0 362400 -389.05365 -389.05365 15.11258 9.2603263 12.165202 23.912211 -389.05365 0 362500 -389.0537 -389.0537 1.5712895 4.4273709 -0.36076006 0.64725784 -389.0537 0 362600 -389.0537 -389.0537 1.4712805 -0.79050377 1.608744 3.5956012 -389.0537 0 362700 -389.05371 -389.05371 1.2452786 -0.33224416 2.5427089 1.5253711 -389.05371 0 362800 -389.05371 -389.05371 0.03951817 0.10408003 0.0015084984 0.01296598 -389.05371 0 362900 -389.05371 -389.05371 -0.0036406026 0.0074553534 0.0065016289 -0.02487879 -389.05371 0 363000 -389.05371 -389.05371 -0.000346667 -0.00054490284 -0.00029486044 -0.00020023773 -389.05371 0 363100 -389.05371 -389.05371 5.3276206e-06 3.8186335e-06 6.9508322e-06 5.2133962e-06 -389.05371 0 363200 -389.05371 -389.05371 3.8566901e-09 6.5693018e-08 7.7824219e-08 -1.3194717e-07 -389.05371 0 363300 -389.05371 -389.05371 7.0472743e-10 -9.9477985e-09 6.2075469e-09 5.8544339e-09 -389.05371 0 363400 -389.05371 -389.05371 2.9802914e-09 2.7070025e-09 1.5731309e-09 4.6607408e-09 -389.05371 0 363500 -389.05371 -389.05371 1.7305611e-09 2.8315554e-09 1.2810322e-09 1.0790958e-09 -389.05371 0 363502 -389.05371 -389.05371 -1.2832079e-09 -1.6581893e-09 -1.1698765e-09 -1.021558e-09 -389.05371 0 Loop time of 2.23986 on 1 procs for 1116 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053243993 -389.05370896 -389.05370896 Force two-norm initial, final = 0.226304 2.92158e-12 Force max component initial, final = 0.205269 1.97241e-12 Final line search alpha, max atom move = 1 1.97241e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 85.81 Neigh | 0.056488 | 0.056488 | 0.056488 | 0.0 | 2.52 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 1.28 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.013493 | 0.013493 | 0.013493 | 0.0 | 0.60 Other | | 0.2191 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 363502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363502 -389.09482 -389.09482 -123.55123 -64.724119 -51.976619 -253.95297 -389.09482 0 363600 -389.09584 -389.09584 1.6159976 -3.2911322 4.2082302 3.9308949 -389.09584 0 363700 -389.09585 -389.09585 0.57113634 0.58683068 0.62546791 0.50111044 -389.09585 0 363800 -389.09585 -389.09585 -0.025397618 0.12988721 0.052840364 -0.25892043 -389.09585 0 363900 -389.09585 -389.09585 0.027373853 0.033242446 0.011255632 0.03762348 -389.09585 0 364000 -389.09585 -389.09585 0.047819394 0.051046287 0.049131451 0.043280445 -389.09585 0 364100 -389.09585 -389.09585 -0.0014744645 -0.0028692091 0.020916991 -0.022471176 -389.09585 0 364200 -389.09585 -389.09585 -0.0023263059 -0.003084024 -0.013253865 0.0093589713 -389.09585 0 364300 -389.09585 -389.09585 -0.0039784086 -0.0048177085 -0.003229936 -0.0038875813 -389.09585 0 364400 -389.09585 -389.09585 9.209493e-06 9.2987065e-06 8.5973735e-06 9.7323989e-06 -389.09585 0 364500 -389.09585 -389.09585 -3.0796611e-07 -2.8339249e-07 -3.4264889e-07 -2.9785695e-07 -389.09585 0 364597 -389.09585 -389.09585 -4.5211253e-11 5.4815747e-09 1.8616049e-08 -2.4233257e-08 -389.09585 0 Loop time of 2.14632 on 1 procs for 1095 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094820371 -389.095848335 -389.095848335 Force two-norm initial, final = 0.335456 3.93826e-11 Force max component initial, final = 0.302095 2.8827e-11 Final line search alpha, max atom move = 1 2.8827e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7082 | 1.7082 | 1.7082 | 0.0 | 79.59 Neigh | 0.090655 | 0.090655 | 0.090655 | 0.0 | 4.22 Comm | 0.092938 | 0.092938 | 0.092938 | 0.0 | 4.33 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.06 Other | | 0.253 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 364597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364597 -389.14765 -389.14765 -155.75442 -92.690865 -71.713455 -302.85894 -389.14765 0 364600 -389.14782 -389.14782 229.68173 153.64015 125.47528 409.92977 -389.14782 0 364700 -389.14919 -389.14919 0.32399979 1.868882 1.3115137 -2.2083964 -389.14919 0 364800 -389.14919 -389.14919 0.19160844 0.1985609 0.20605321 0.17021122 -389.14919 0 364900 -389.14919 -389.14919 0.062505438 0.070874581 0.021234172 0.095407561 -389.14919 0 365000 -389.14919 -389.14919 0.0093592431 -0.037010612 -0.00028477625 0.065373118 -389.14919 0 365100 -389.14919 -389.14919 0.00077952921 0.00064812357 0.0007550687 0.00093539536 -389.14919 0 365177 -389.14919 -389.14919 -2.4382082e-05 8.8158399e-05 0.00021025253 -0.00037155717 -389.14919 0 Loop time of 1.16386 on 1 procs for 580 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1476487 -389.149191993 -389.149191993 Force two-norm initial, final = 0.408509 5.24302e-07 Force max component initial, final = 0.360204 4.41902e-07 Final line search alpha, max atom move = 1 4.41902e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88139 | 0.88139 | 0.88139 | 0.0 | 75.73 Neigh | 0.075468 | 0.075468 | 0.075468 | 0.0 | 6.48 Comm | 0.049005 | 0.049005 | 0.049005 | 0.0 | 4.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1572 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 81 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 : 365177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365177 -389.20722 -389.20722 -155.40453 -66.612615 -79.518331 -320.08264 -389.20722 0 365200 -389.20895 -389.20895 15.832281 5.9014256 5.138205 36.457211 -389.20895 0 365300 -389.20909 -389.20909 -7.3604646 -13.062761 -2.0367456 -6.981887 -389.20909 0 365400 -389.20909 -389.20909 0.13838672 0.329456 -0.071427863 0.15713203 -389.20909 0 365500 -389.20909 -389.20909 0.27095867 0.2198425 0.12252248 0.47051102 -389.20909 0 365600 -389.20909 -389.20909 0.015981843 -0.0077476704 0.031730496 0.023962705 -389.20909 0 365700 -389.20909 -389.20909 -0.017330744 -0.027506237 -0.013338964 -0.011147033 -389.20909 0 365800 -389.20909 -389.20909 -0.032095352 -0.02736862 0.0026980833 -0.07161552 -389.20909 0 365900 -389.20909 -389.20909 -0.0010436524 -0.00077107047 -8.1471333e-05 -0.0022784154 -389.20909 0 366000 -389.20909 -389.20909 0.00016609253 0.00025283257 -0.0002817112 0.00052715622 -389.20909 0 366100 -389.20909 -389.20909 -2.2068619e-05 8.30681e-05 -4.7019943e-05 -0.00010225402 -389.20909 0 366200 -389.20909 -389.20909 1.324641e-07 1.6731184e-07 6.9893631e-08 1.6018682e-07 -389.20909 0 366300 -389.20909 -389.20909 -6.446787e-09 -1.2499402e-09 -1.530517e-08 -2.785251e-09 -389.20909 0 366362 -389.20909 -389.20909 -2.8795486e-09 -4.3033489e-09 1.3183163e-10 -4.4671286e-09 -389.20909 0 Loop time of 2.18993 on 1 procs for 1185 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207222048 -389.209093081 -389.209093081 Force two-norm initial, final = 0.426592 1.38503e-11 Force max component initial, final = 0.380602 5.3118e-12 Final line search alpha, max atom move = 1 5.3118e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 81.00 Neigh | 0.066419 | 0.066419 | 0.066419 | 0.0 | 3.03 Comm | 0.089053 | 0.089053 | 0.089053 | 0.0 | 4.07 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.014184 | 0.014184 | 0.014184 | 0.0 | 0.65 Other | | 0.2461 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 104 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 : 366362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366362 -389.26931 -389.26931 -276.14265 -130.95706 -95.747371 -601.72352 -389.26931 0 366400 -389.27331 -389.27331 68.202926 96.596649 39.425038 68.587092 -389.27331 0 366500 -389.27365 -389.27365 -12.279225 -13.043477 -12.473159 -11.321041 -389.27365 0 366600 -389.27369 -389.27369 -0.0044413231 0.5428959 -0.12443943 -0.43178045 -389.27369 0 366700 -389.27369 -389.27369 -0.11695067 -0.33289676 0.33117216 -0.34912742 -389.27369 0 366800 -389.27369 -389.27369 -0.12223611 -0.16616149 -0.11118669 -0.089360157 -389.27369 0 366900 -389.27369 -389.27369 -0.1048022 -0.086436037 -0.11916819 -0.10880239 -389.27369 0 367000 -389.27369 -389.27369 -0.0027947558 -0.025035771 0.034409537 -0.017758033 -389.27369 0 367100 -389.27369 -389.27369 0.00016805789 -0.0030212356 0.0085464709 -0.0050210616 -389.27369 0 367200 -389.27369 -389.27369 3.8965952e-07 2.0102231e-07 8.6690584e-07 1.0105042e-07 -389.27369 0 367215 -389.27369 -389.27369 -3.20223e-06 -4.193563e-06 -1.5309984e-06 -3.8821287e-06 -389.27369 0 Loop time of 1.73982 on 1 procs for 853 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269312523 -389.273685984 -389.273685984 Force two-norm initial, final = 0.762663 1.09595e-08 Force max component initial, final = 0.715331 4.98275e-09 Final line search alpha, max atom move = 1 4.98275e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 79.43 Neigh | 0.099839 | 0.099839 | 0.099839 | 0.0 | 5.74 Comm | 0.060793 | 0.060793 | 0.060793 | 0.0 | 3.49 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.05 Other | | 0.1962 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 116 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 : 367215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367215 -389.33528 -389.33528 -230.3597 -91.176218 -85.34683 -514.55606 -389.33528 0 367300 -389.33853 -389.33853 38.534239 27.631813 53.223522 34.74738 -389.33853 0 367400 -389.33859 -389.33859 -0.2839908 -0.31805783 -0.45071497 -0.083199593 -389.33859 0 367500 -389.3386 -389.3386 0.51312993 0.34846122 0.69255914 0.49836942 -389.3386 0 367600 -389.3386 -389.3386 -0.050226571 -0.0025270341 0.0028333558 -0.15098603 -389.3386 0 367700 -389.3386 -389.3386 -0.0058179589 -0.0012761172 0.045178167 -0.061355926 -389.3386 0 367800 -389.3386 -389.3386 -0.0021580583 0.0045920973 0.022896447 -0.033962719 -389.3386 0 367900 -389.3386 -389.3386 -0.002551321 0.0010466686 -0.0018442348 -0.0068563969 -389.3386 0 368000 -389.3386 -389.3386 0.0046502303 0.0052754206 0.0042198247 0.0044554457 -389.3386 0 368062 -389.3386 -389.3386 0.00035906706 0.00068403463 0.00044184923 -4.8682679e-05 -389.3386 0 Loop time of 1.65426 on 1 procs for 847 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335279767 -389.338595337 -389.338595337 Force two-norm initial, final = 0.652788 9.70703e-07 Force max component initial, final = 0.611409 8.12434e-07 Final line search alpha, max atom move = 1 8.12434e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 80.94 Neigh | 0.058083 | 0.058083 | 0.058083 | 0.0 | 3.51 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 1.66 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.05 Other | | 0.2287 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 368062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368062 -389.39058 -389.39058 -157.68668 -67.714665 -51.89894 -353.44643 -389.39058 0 368100 -389.39237 -389.39237 17.146365 -30.332208 46.6688 35.102504 -389.39237 0 368200 -389.3925 -389.3925 -3.5138321 -8.7453676 0.18140471 -1.9775334 -389.3925 0 368300 -389.3925 -389.3925 -0.058635079 -0.15867908 0.038341593 -0.055567747 -389.3925 0 368400 -389.3925 -389.3925 0.13824663 0.15202667 0.11367105 0.14904216 -389.3925 0 368500 -389.3925 -389.3925 -0.0074890105 -0.0069090424 -0.0090303436 -0.0065276454 -389.3925 0 368583 -389.3925 -389.3925 -2.8658212e-06 -6.4430532e-05 7.5279532e-05 -1.9446464e-05 -389.3925 0 Loop time of 0.906813 on 1 procs for 521 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390577655 -389.392501363 -389.392501363 Force two-norm initial, final = 0.454533 1.41059e-07 Force max component initial, final = 0.419824 8.93931e-08 Final line search alpha, max atom move = 1 8.93931e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77607 | 0.77607 | 0.77607 | 0.0 | 85.58 Neigh | 0.038722 | 0.038722 | 0.038722 | 0.0 | 4.27 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 1.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.05 Other | | 0.07832 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 368583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368583 -389.42548 -389.42548 -66.077891 -51.686986 3.3343893 -149.88108 -389.42548 0 368600 -389.42611 -389.42611 -5.4183831 -16.374662 -2.0866075 2.2061201 -389.42611 0 368700 -389.42617 -389.42617 -0.054140057 0.09616755 0.77449422 -1.0330819 -389.42617 0 368800 -389.42617 -389.42617 -0.00070360754 0.0080990273 -0.0079932374 -0.0022166125 -389.42617 0 368900 -389.42617 -389.42617 0.00023543497 0.0017858037 -0.0013414147 0.00026191594 -389.42617 0 369000 -389.42617 -389.42617 -2.2298752e-07 -3.6680765e-06 -1.1208631e-05 1.4207745e-05 -389.42617 0 369100 -389.42617 -389.42617 -5.9798159e-08 -2.4538512e-07 1.7793105e-07 -1.1194041e-07 -389.42617 0 369200 -389.42617 -389.42617 -4.6223872e-09 6.2692755e-10 -8.0081275e-09 -6.4859617e-09 -389.42617 0 369289 -389.42617 -389.42617 1.3049725e-09 -2.5876056e-09 -7.4266898e-10 7.2451921e-09 -389.42617 0 Loop time of 1.14078 on 1 procs for 706 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425484538 -389.426166683 -389.426166683 Force two-norm initial, final = 0.209541 9.52399e-12 Force max component initial, final = 0.177986 8.60416e-12 Final line search alpha, max atom move = 1 8.60416e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93917 | 0.93917 | 0.93917 | 0.0 | 82.33 Neigh | 0.058477 | 0.058477 | 0.058477 | 0.0 | 5.13 Comm | 0.061683 | 0.061683 | 0.061683 | 0.0 | 5.41 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.07 Other | | 0.08057 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 369289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369289 -389.43425 -389.43425 -12.767786 -34.047353 47.213598 -51.469605 -389.43425 0 369300 -389.43431 -389.43431 7.2541235 8.2970531 11.190504 2.2748136 -389.43431 0 369400 -389.43433 -389.43433 -1.3088703 -0.95991571 -0.82791658 -2.1387786 -389.43433 0 369500 -389.43433 -389.43433 0.12071645 0.059058582 0.21124799 0.091842773 -389.43433 0 369600 -389.43433 -389.43433 0.067059422 0.11534063 0.013987693 0.071849943 -389.43433 0 369700 -389.43433 -389.43433 0.01788611 0.018219809 0.017300674 0.018137847 -389.43433 0 369800 -389.43433 -389.43433 0.00087030677 0.0020609699 0.0024854239 -0.0019354735 -389.43433 0 369900 -389.43433 -389.43433 -0.00031664884 -0.00036273264 -0.0003262987 -0.00026091519 -389.43433 0 370000 -389.43433 -389.43433 5.2210737e-07 9.8788373e-07 3.5767835e-08 5.4267056e-07 -389.43433 0 370100 -389.43433 -389.43433 6.672011e-09 1.8379882e-09 -3.497077e-08 5.3148815e-08 -389.43433 0 370162 -389.43433 -389.43433 1.3582838e-08 1.5280056e-08 1.5088529e-08 1.037993e-08 -389.43433 0 Loop time of 1.28962 on 1 procs for 873 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434249754 -389.434328413 -389.434328413 Force two-norm initial, final = 0.096197 3.4071e-11 Force max component initial, final = 0.0611144 1.8143e-11 Final line search alpha, max atom move = 1 1.8143e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 82.55 Neigh | 0.020853 | 0.020853 | 0.020853 | 0.0 | 1.62 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 2.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.013056 | 0.013056 | 0.013056 | 0.0 | 1.01 Other | | 0.1525 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 370162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370162 -389.41568 -389.41568 69.940232 57.645368 114.94906 37.226264 -389.41568 0 370200 -389.41614 -389.41614 -0.12435366 -0.54007554 -0.10915882 0.27617337 -389.41614 0 370300 -389.41614 -389.41614 0.018703834 0.018204739 0.020043258 0.017863504 -389.41614 0 370400 -389.41614 -389.41614 0.012541922 0.010719695 0.012160856 0.014745214 -389.41614 0 370500 -389.41614 -389.41614 -0.0024980402 -0.0044686272 -0.0016132951 -0.0014121983 -389.41614 0 370600 -389.41614 -389.41614 -7.98028e-08 1.6187667e-06 -1.4486691e-06 -4.0950607e-07 -389.41614 0 370700 -389.41614 -389.41614 -1.5136524e-09 -3.1329501e-09 1.6661524e-09 -3.0741594e-09 -389.41614 0 370800 -389.41614 -389.41614 -8.9959398e-10 -4.0396128e-10 -8.1605389e-10 -1.4787668e-09 -389.41614 0 370840 -389.41614 -389.41614 6.2801624e-10 1.6907918e-10 1.3903244e-09 3.2464511e-10 -389.41614 0 Loop time of 1.32579 on 1 procs for 678 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415684072 -389.416137701 -389.416137701 Force two-norm initial, final = 0.181491 2.5034e-12 Force max component initial, final = 0.136483 1.6507e-12 Final line search alpha, max atom move = 1 1.6507e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 84.86 Neigh | 0.019755 | 0.019755 | 0.019755 | 0.0 | 1.49 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 2.13 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.1517 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 370840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370840 -389.36583 -389.36583 147.59061 86.911723 86.585238 269.27487 -389.36583 0 370900 -389.36775 -389.36775 -6.55667 -12.993169 -3.1835596 -3.493281 -389.36775 0 371000 -389.36776 -389.36776 -0.16757463 0.27720721 -0.29708797 -0.48284313 -389.36776 0 371100 -389.36776 -389.36776 -0.20849362 -0.29493247 0.0054486233 -0.33599702 -389.36776 0 371200 -389.36776 -389.36776 -0.64923684 -0.15647267 -0.83255223 -0.95868562 -389.36776 0 371300 -389.36776 -389.36776 0.043415618 -0.12516952 -0.075178755 0.33059513 -389.36776 0 371400 -389.36776 -389.36776 -0.0060306637 0.0040602294 -0.009816759 -0.012335461 -389.36776 0 371500 -389.36776 -389.36776 -0.00098159632 -0.0069694519 0.0049563581 -0.00093169516 -389.36776 0 371600 -389.36776 -389.36776 6.1270136e-06 -0.00013688154 -1.8433326e-05 0.0001736959 -389.36776 0 371700 -389.36776 -389.36776 9.0419632e-08 1.0585522e-07 3.7397824e-08 1.2800586e-07 -389.36776 0 371800 -389.36776 -389.36776 1.2522189e-08 2.6813442e-09 2.1629453e-08 1.3255769e-08 -389.36776 0 371862 -389.36776 -389.36776 -1.1293219e-09 -1.612714e-09 -8.3137982e-10 -9.4387182e-10 -389.36776 0 Loop time of 1.94007 on 1 procs for 1022 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36582914 -389.367761198 -389.367761198 Force two-norm initial, final = 0.393166 2.89783e-12 Force max component initial, final = 0.319748 1.91548e-12 Final line search alpha, max atom move = 1 1.91548e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 85.26 Neigh | 0.061746 | 0.061746 | 0.061746 | 0.0 | 3.18 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 3.54 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.06 Other | | 0.1542 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 371862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371862 -389.28736 -389.28736 263.41788 157.08318 122.28506 510.88541 -389.28736 0 371900 -389.29148 -389.29148 -19.957088 12.593657 -60.323007 -12.141915 -389.29148 0 372000 -389.29157 -389.29157 -0.9497228 -1.400625 -6.3473031 4.8987596 -389.29157 0 372100 -389.29158 -389.29158 -0.28254829 -0.1937423 -0.54734131 -0.10656126 -389.29158 0 372200 -389.29158 -389.29158 -0.24708619 -0.84319041 0.45222231 -0.35029048 -389.29158 0 372300 -389.29158 -389.29158 -0.03553914 -0.0794258 -0.14882504 0.12163342 -389.29158 0 372400 -389.29158 -389.29158 -0.0065377726 -0.0049511732 -0.0035849494 -0.011077195 -389.29158 0 372436 -389.29158 -389.29158 -0.0017502253 -0.0029054393 -0.0010701336 -0.0012751029 -389.29158 0 Loop time of 1.15812 on 1 procs for 574 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287364394 -389.291581286 -389.291581286 Force two-norm initial, final = 0.699376 5.46743e-06 Force max component initial, final = 0.606755 3.45204e-06 Final line search alpha, max atom move = 1 3.45204e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89294 | 0.89294 | 0.89294 | 0.0 | 77.10 Neigh | 0.058256 | 0.058256 | 0.058256 | 0.0 | 5.03 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 4.64 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1524 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 76 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 : 372436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372436 -389.1881 -389.1881 297.64329 163.93764 67.170868 661.82136 -389.1881 0 372500 -389.19406 -389.19406 -1.0411736 -2.04202 -2.7882869 1.7067862 -389.19406 0 372600 -389.19414 -389.19414 0.8784598 0.66631868 1.3146805 0.65438024 -389.19414 0 372700 -389.19415 -389.19415 -0.72814381 -1.491898 -0.41446293 -0.27807047 -389.19415 0 372800 -389.19415 -389.19415 -3.8447233 -2.3074876 -5.1122075 -4.1144748 -389.19415 0 372900 -389.19415 -389.19415 0.084402457 0.067181137 0.15993506 0.026091178 -389.19415 0 372981 -389.19415 -389.19415 0.03068509 0.097968607 -0.010665248 0.0047519106 -389.19415 0 Loop time of 1.06755 on 1 procs for 545 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188100119 -389.194146744 -389.194146744 Force two-norm initial, final = 0.866688 0.000169237 Force max component initial, final = 0.786256 0.000116443 Final line search alpha, max atom move = 1 0.000116443 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77513 | 0.77513 | 0.77513 | 0.0 | 72.61 Neigh | 0.17148 | 0.17148 | 0.17148 | 0.0 | 16.06 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 1.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.06 Other | | 0.1032 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 104 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372981 -389.07723 -389.07723 322.94714 126.7754 85.58201 756.48401 -389.07723 0 373000 -389.08409 -389.08409 -33.939614 11.109335 -85.697642 -27.230536 -389.08409 0 373100 -389.08476 -389.08476 -1.3158175 -3.705283 0.45711982 -0.69928943 -389.08476 0 373200 -389.08477 -389.08477 0.20526738 0.2359402 0.2281057 0.15175624 -389.08477 0 373300 -389.08477 -389.08477 -0.15554022 -0.221757 -0.085062789 -0.15980088 -389.08477 0 373400 -389.08477 -389.08477 0.07980803 0.093350936 0.080471895 0.06560126 -389.08477 0 373500 -389.08477 -389.08477 0.043735278 0.048317323 0.037707354 0.045181156 -389.08477 0 373600 -389.08477 -389.08477 0.0054716708 0.0044957765 0.0077715921 0.0041476439 -389.08477 0 373700 -389.08477 -389.08477 -4.1633991e-05 1.3837705e-05 -0.00013605034 -2.6893404e-06 -389.08477 0 373706 -389.08477 -389.08477 -0.00023307502 0.0015676059 -0.0018886926 -0.00037813826 -389.08477 0 Loop time of 1.46664 on 1 procs for 725 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077232449 -389.084772465 -389.084772465 Force two-norm initial, final = 0.970095 3.06268e-06 Force max component initial, final = 0.899048 2.24572e-06 Final line search alpha, max atom move = 1 2.24572e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 80.79 Neigh | 0.077917 | 0.077917 | 0.077917 | 0.0 | 5.31 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 4.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.06 Other | | 0.1372 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 373706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373706 -388.96735 -388.96735 311.09322 120.22628 40.460137 772.59324 -388.96735 0 373800 -388.97522 -388.97522 -9.9844084 -12.189817 -8.8869745 -8.8764334 -388.97522 0 373900 -388.97533 -388.97533 7.4446703 8.9834777 9.3990811 3.951452 -388.97533 0 374000 -388.97533 -388.97533 -1.179988 -0.11946065 -3.2627564 -0.15774688 -388.97533 0 374100 -388.97533 -388.97533 0.0091693151 0.066357482 0.045297423 -0.08414696 -388.97533 0 374164 -388.97533 -388.97533 -0.015020286 -0.014431675 -0.016012352 -0.01461683 -388.97533 0 Loop time of 0.715636 on 1 procs for 458 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.967347961 -388.975333145 -388.975333145 Force two-norm initial, final = 0.978826 3.56678e-05 Force max component initial, final = 0.918635 1.90518e-05 Final line search alpha, max atom move = 1 1.90518e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54019 | 0.54019 | 0.54019 | 0.0 | 75.48 Neigh | 0.10336 | 0.10336 | 0.10336 | 0.0 | 14.44 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 3.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.04672 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374164 -388.86995 -388.86995 382.50235 252.06594 83.467085 811.97404 -388.86995 0 374200 -388.87827 -388.87827 14.187118 8.0590531 37.773686 -3.2713837 -388.87827 0 374300 -388.87969 -388.87969 5.3976873 5.0561122 3.4845121 7.6524376 -388.87969 0 374400 -388.87974 -388.87974 -0.28277525 1.1792186 -1.2982703 -0.72927404 -388.87974 0 374500 -388.87974 -388.87974 1.0858085 1.0581143 0.82306877 1.3762424 -388.87974 0 374600 -388.87974 -388.87974 -0.090538281 -0.083867562 -0.10095153 -0.086795753 -388.87974 0 374700 -388.87974 -388.87974 -0.0080871922 -0.00305224 -0.012691046 -0.0085182903 -388.87974 0 374713 -388.87974 -388.87974 0.030189845 0.020682278 0.068324323 0.001562935 -388.87974 0 Loop time of 0.814275 on 1 procs for 549 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 = -388.869947651 -388.879744275 -388.879744275 Force two-norm initial, final = 1.05782 8.72354e-05 Force max component initial, final = 0.966033 8.13756e-05 Final line search alpha, max atom move = 1 8.13756e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60536 | 0.60536 | 0.60536 | 0.0 | 74.34 Neigh | 0.11527 | 0.11527 | 0.11527 | 0.0 | 14.16 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 1.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.07825 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 131 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374713 -388.79838 -388.79838 326.97254 207.27206 72.502174 701.1434 -388.79838 0 374800 -388.80521 -388.80521 23.208883 36.652665 6.7418476 26.232136 -388.80521 0 374900 -388.80535 -388.80535 -1.3889016 -1.1119855 -0.83235769 -2.2223615 -388.80535 0 375000 -388.80535 -388.80535 -0.57242512 0.022910397 0.69707126 -2.437257 -388.80535 0 375100 -388.80535 -388.80535 0.17610127 0.15923667 0.002848333 0.36621881 -388.80535 0 375200 -388.80535 -388.80535 -0.0025550458 -0.0075882238 -0.0050629073 0.0049859938 -388.80535 0 375300 -388.80535 -388.80535 -0.0031058281 -0.0012150716 -0.0031918689 -0.0049105437 -388.80535 0 375305 -388.80535 -388.80535 0.0016898455 0.0035335753 -0.0070186953 0.0085546565 -388.80535 0 Loop time of 0.783356 on 1 procs for 592 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 = -388.798377648 -388.805354063 -388.805354063 Force two-norm initial, final = 0.908382 1.48791e-05 Force max component initial, final = 0.834957 1.01863e-05 Final line search alpha, max atom move = 1 1.01863e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59223 | 0.59223 | 0.59223 | 0.0 | 75.60 Neigh | 0.062444 | 0.062444 | 0.062444 | 0.0 | 7.97 Comm | 0.074121 | 0.074121 | 0.074121 | 0.0 | 9.46 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.07 Other | | 0.05391 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375305 -388.73996 -388.73996 225.77766 158.3235 42.4665 476.54297 -388.73996 0 375400 -388.74448 -388.74448 -28.99747 -20.402941 -31.687293 -34.902175 -388.74448 0 375500 -388.74451 -388.74451 0.41011486 0.41633796 0.41309178 0.40091483 -388.74451 0 375600 -388.74451 -388.74451 0.19444781 0.12151132 0.29193692 0.16989519 -388.74451 0 375700 -388.74451 -388.74451 0.24100593 0.25393356 0.21186007 0.25722415 -388.74451 0 375800 -388.74451 -388.74451 0.036458514 0.04432182 0.11348802 -0.048434297 -388.74451 0 375900 -388.74451 -388.74451 0.071567416 0.076251814 0.1036365 0.034813938 -388.74451 0 376000 -388.74451 -388.74451 -0.084619194 -0.05971228 -0.075990683 -0.11815462 -388.74451 0 376100 -388.74451 -388.74451 -0.0010265593 -0.0018552569 -0.00064240618 -0.00058201484 -388.74451 0 376200 -388.74451 -388.74451 6.6101966e-05 6.8220757e-05 7.0928404e-05 5.9156739e-05 -388.74451 0 376300 -388.74451 -388.74451 -1.447626e-08 2.1646898e-07 9.4360018e-08 -3.5425777e-07 -388.74451 0 376400 -388.74451 -388.74451 1.7955265e-08 4.8668007e-08 1.2109182e-08 -6.911395e-09 -388.74451 0 376500 -388.74451 -388.74451 4.977284e-10 -1.6423174e-10 1.0585139e-09 5.9890306e-10 -388.74451 0 376501 -388.74451 -388.74451 -9.5130056e-09 -8.6478251e-09 -1.5672303e-08 -4.218889e-09 -388.74451 0 Loop time of 1.60574 on 1 procs for 1196 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 = -388.739963314 -388.744511839 -388.744511839 Force two-norm initial, final = 0.630506 2.2489e-11 Force max component initial, final = 0.56787 1.86883e-11 Final line search alpha, max atom move = 1 1.86883e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2886 | 1.2886 | 1.2886 | 0.0 | 80.25 Neigh | 0.081031 | 0.081031 | 0.081031 | 0.0 | 5.05 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 1.94 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.07 Other | | 0.2036 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 112 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 : 376501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376501 -388.69417 -388.69417 205.82545 184.90431 47.02187 385.55016 -388.69417 0 376600 -388.69798 -388.69798 13.983965 8.9957098 20.384346 12.571839 -388.69798 0 376700 -388.698 -388.698 -0.050934126 -0.37573235 -0.33466929 0.55759926 -388.698 0 376800 -388.698 -388.698 -0.051058103 -0.048914931 -0.059838953 -0.044420425 -388.698 0 376900 -388.698 -388.698 -0.0099061343 -0.0030826413 -0.021278463 -0.005357299 -388.698 0 376958 -388.698 -388.698 -0.00041348103 0.0017571211 0.00014075368 -0.0031383178 -388.698 0 Loop time of 0.588433 on 1 procs for 457 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 = -388.694170712 -388.698004998 -388.698004998 Force two-norm initial, final = 0.537022 4.53799e-06 Force max component initial, final = 0.459684 3.74148e-06 Final line search alpha, max atom move = 1 3.74148e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48116 | 0.48116 | 0.48116 | 0.0 | 81.77 Neigh | 0.047774 | 0.047774 | 0.047774 | 0.0 | 8.12 Comm | 0.03058 | 0.03058 | 0.03058 | 0.0 | 5.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.07 Other | | 0.02843 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 74 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 : 376958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376958 -388.66464 -388.66464 211.38191 294.17164 43.713156 296.26093 -388.66464 0 377000 -388.66761 -388.66761 -62.285243 -82.446113 -92.411702 -11.997915 -388.66761 0 377100 -388.6679 -388.6679 5.5934312 9.5180164 0.087083392 7.175194 -388.6679 0 377200 -388.66793 -388.66793 -1.8160859 -1.8717491 -2.8886084 -0.68790022 -388.66793 0 377300 -388.66793 -388.66793 -0.38524975 -0.85743649 -0.14623532 -0.15207745 -388.66793 0 377400 -388.66793 -388.66793 0.16789716 0.016459221 0.3497761 0.13745616 -388.66793 0 377500 -388.66793 -388.66793 0.0165084 0.018346244 -0.043783935 0.074962889 -388.66793 0 377600 -388.66793 -388.66793 -0.0051495649 -0.009513101 -0.0027500688 -0.0031855248 -388.66793 0 377700 -388.66793 -388.66793 0.0046285299 0.0055243782 0.0039598733 0.0044013383 -388.66793 0 377800 -388.66793 -388.66793 1.9423368e-06 7.7341864e-07 2.1931667e-06 2.8604249e-06 -388.66793 0 377900 -388.66793 -388.66793 -9.2836969e-09 -1.864747e-07 -1.8154549e-07 3.401691e-07 -388.66793 0 378000 -388.66793 -388.66793 -6.8339819e-09 2.8901808e-09 -8.118374e-09 -1.5273753e-08 -388.66793 0 378044 -388.66793 -388.66793 6.0278383e-09 8.8154763e-09 1.45865e-09 7.8093885e-09 -388.66793 0 Loop time of 1.48685 on 1 procs for 1086 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664641022 -388.667927334 -388.667927334 Force two-norm initial, final = 0.516247 1.51618e-11 Force max component initial, final = 0.353428 1.0521e-11 Final line search alpha, max atom move = 1 1.0521e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 84.02 Neigh | 0.067164 | 0.067164 | 0.067164 | 0.0 | 4.52 Comm | 0.051979 | 0.051979 | 0.051979 | 0.0 | 3.50 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.07 Other | | 0.1171 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 93 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 : 378044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378044 -388.65271 -388.65271 198.88481 340.78979 37.23974 218.62488 -388.65271 0 378100 -388.65472 -388.65472 -4.3015168 -11.097039 -9.8172046 8.0096935 -388.65472 0 378200 -388.65482 -388.65482 0.1408915 -2.0493002 1.4818641 0.99011066 -388.65482 0 378300 -388.65482 -388.65482 2.2824828 2.1699522 2.2482169 2.4292792 -388.65482 0 378400 -388.65482 -388.65482 0.12293559 0.033995973 0.30100044 0.033810358 -388.65482 0 378460 -388.65482 -388.65482 0.013269675 0.013637455 0.014431444 0.011740127 -388.65482 0 Loop time of 0.690022 on 1 procs for 416 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652711733 -388.654818155 -388.654818155 Force two-norm initial, final = 0.49345 3.36065e-05 Force max component initial, final = 0.406817 1.72405e-05 Final line search alpha, max atom move = 1 1.72405e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52795 | 0.52795 | 0.52795 | 0.0 | 76.51 Neigh | 0.1051 | 0.1051 | 0.1051 | 0.0 | 15.23 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 3.94 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.06 Other | | 0.02932 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 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 : 378460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378460 -388.65001 -388.65001 74.59096 56.47163 17.694161 149.60709 -388.65001 0 378500 -388.65041 -388.65041 20.531147 25.610904 24.367746 11.614792 -388.65041 0 378600 -388.65049 -388.65049 -0.66143219 -0.066342346 -0.064487055 -1.8534672 -388.65049 0 378700 -388.65049 -388.65049 1.4011844 1.7805385 1.9087185 0.51429609 -388.65049 0 378800 -388.65049 -388.65049 0.093721172 0.14313711 0.043162074 0.09486433 -388.65049 0 378900 -388.65049 -388.65049 -0.022864065 0.025572427 -0.043405914 -0.050758708 -388.65049 0 378923 -388.65049 -388.65049 0.021249072 0.037526748 0.015866063 0.010354407 -388.65049 0 Loop time of 0.661876 on 1 procs for 463 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650011236 -388.650488388 -388.650488388 Force two-norm initial, final = 0.195158 5.42913e-05 Force max component initial, final = 0.17869 4.48321e-05 Final line search alpha, max atom move = 1 4.48321e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53106 | 0.53106 | 0.53106 | 0.0 | 80.24 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 2.82 Comm | 0.053754 | 0.053754 | 0.053754 | 0.0 | 8.12 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.07 Other | | 0.05784 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 53 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 : 378923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378923 -388.6512 -388.6512 -6.727532 -25.951763 -27.050987 32.820154 -388.6512 0 379000 -388.65122 -388.65122 -0.2815871 -0.10657712 -0.36523823 -0.37294596 -388.65122 0 379100 -388.65122 -388.65122 -0.10211346 -0.13337075 -0.083810817 -0.089158802 -388.65122 0 379200 -388.65122 -388.65122 -0.052551171 -0.045020555 -0.017780771 -0.094852188 -388.65122 0 379300 -388.65122 -388.65122 -0.15259066 -0.15847332 -0.15588595 -0.14341273 -388.65122 0 379345 -388.65122 -388.65122 0.00050021414 0.004382336 -0.013175792 0.010294098 -388.65122 0 Loop time of 0.509386 on 1 procs for 422 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 = -388.651198949 -388.651217359 -388.651217359 Force two-norm initial, final = 0.061234 2.13569e-05 Force max component initial, final = 0.0392094 1.57411e-05 Final line search alpha, max atom move = 1 1.57411e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43865 | 0.43865 | 0.43865 | 0.0 | 86.11 Neigh | 0.00349 | 0.00349 | 0.00349 | 0.0 | 0.69 Comm | 0.0084476 | 0.0084476 | 0.0084476 | 0.0 | 1.66 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.09 Other | | 0.05826 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 379345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379345 -388.65713 -388.65713 -142.65641 -195.0083 -60.710577 -172.25035 -388.65713 0 379400 -388.65909 -388.65909 53.85672 10.076191 132.81304 18.680929 -388.65909 0 379500 -388.65945 -388.65945 20.012446 35.600685 -0.85585081 25.292504 -388.65945 0 379600 -388.65946 -388.65946 0.51799841 0.51919449 0.093121318 0.94167943 -388.65946 0 379700 -388.65946 -388.65946 0.018089682 0.29360789 -0.048345413 -0.19099342 -388.65946 0 379800 -388.65946 -388.65946 -0.07352588 -0.14176947 -0.03241448 -0.046393693 -388.65946 0 379835 -388.65946 -388.65946 0.002764135 -0.018622349 -0.01239523 0.039309984 -388.65946 0 Loop time of 0.636576 on 1 procs for 490 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 = -388.657130867 -388.659464392 -388.659464392 Force two-norm initial, final = 0.326116 5.44429e-05 Force max component initial, final = 0.232969 4.69685e-05 Final line search alpha, max atom move = 1 4.69685e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 76.00 Neigh | 0.038717 | 0.038717 | 0.038717 | 0.0 | 6.08 Comm | 0.043621 | 0.043621 | 0.043621 | 0.0 | 6.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.06994 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14223 Ave neighs/atom = 122.612 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 : 379835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379835 -388.6823 -388.6823 -226.89164 -322.95887 -65.111098 -292.60495 -388.6823 0 379900 -388.68597 -388.68597 156.15636 96.167349 208.87418 163.42754 -388.68597 0 380000 -388.68631 -388.68631 1.9728077 2.3994799 4.1610121 -0.64206907 -388.68631 0 380100 -388.68632 -388.68632 0.35656839 -0.24025223 0.89414573 0.41581166 -388.68632 0 380200 -388.68633 -388.68633 -0.012115729 -0.0046091076 0.001016512 -0.032754591 -388.68633 0 380300 -388.68633 -388.68633 -0.12000474 0.13557365 -0.19410321 -0.30148465 -388.68633 0 380400 -388.68633 -388.68633 -0.037308074 -0.05317922 0.0026840285 -0.06142903 -388.68633 0 380442 -388.68633 -388.68633 -0.016565737 -0.018935023 -0.015238247 -0.015523941 -388.68633 0 Loop time of 0.857011 on 1 procs for 607 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 = -388.682299423 -388.686330013 -388.686330013 Force two-norm initial, final = 0.538285 5.68972e-05 Force max component initial, final = 0.385525 2.25901e-05 Final line search alpha, max atom move = 1 2.25901e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68136 | 0.68136 | 0.68136 | 0.0 | 79.50 Neigh | 0.068102 | 0.068102 | 0.068102 | 0.0 | 7.95 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 3.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.07 Other | | 0.07365 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380442 -388.7273 -388.7273 -198.41147 -195.84973 -61.775191 -337.60948 -388.7273 0 380500 -388.73094 -388.73094 3.3243039 -13.68983 12.893177 10.769565 -388.73094 0 380600 -388.73116 -388.73116 -2.7832919 18.078833 -25.138079 -1.2906294 -388.73116 0 380700 -388.73117 -388.73117 2.5351227 2.63922 2.1948384 2.7713096 -388.73117 0 380800 -388.73117 -388.73117 -0.00087406561 -0.054617419 0.007862811 0.044132411 -388.73117 0 380900 -388.73117 -388.73117 0.0020613746 -0.0031265054 0.010762142 -0.0014515129 -388.73117 0 381000 -388.73117 -388.73117 0.0010443007 -0.001044277 0.0020972421 0.0020799369 -388.73117 0 381100 -388.73117 -388.73117 4.6886677e-07 4.1925279e-07 6.1740413e-07 3.699434e-07 -388.73117 0 381200 -388.73117 -388.73117 -1.4343907e-07 -1.4064752e-07 1.1021263e-07 -3.9988233e-07 -388.73117 0 381300 -388.73117 -388.73117 -1.2692437e-07 -1.468659e-07 -1.0761377e-07 -1.2629344e-07 -388.73117 0 381369 -388.73117 -388.73117 -1.2263369e-08 -1.2437333e-08 -1.2401702e-08 -1.1951072e-08 -388.73117 0 Loop time of 1.27804 on 1 procs for 927 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 = -388.727302798 -388.731173061 -388.731173061 Force two-norm initial, final = 0.491704 2.69482e-11 Force max component initial, final = 0.4027 1.48278e-11 Final line search alpha, max atom move = 1 1.48278e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 84.86 Neigh | 0.044702 | 0.044702 | 0.044702 | 0.0 | 3.50 Comm | 0.054852 | 0.054852 | 0.054852 | 0.0 | 4.29 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.07 Other | | 0.09285 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381369 -388.78692 -388.78692 -192.1883 -134.31555 -53.474063 -388.77527 -388.78692 0 381400 -388.79053 -388.79053 32.924287 108.85931 36.340178 -46.426629 -388.79053 0 381500 -388.791 -388.791 -0.74520258 -0.73391411 -1.1693292 -0.33236441 -388.791 0 381600 -388.79101 -388.79101 0.12549117 -1.4709453 2.8223157 -0.97489691 -388.79101 0 381700 -388.79101 -388.79101 -0.0023980173 -0.0042186144 0.0040052792 -0.0069807167 -388.79101 0 381737 -388.79101 -388.79101 0.015440568 0.0067817539 0.018274118 0.021265834 -388.79101 0 Loop time of 0.536782 on 1 procs for 368 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 = -388.786918458 -388.791008007 -388.791008007 Force two-norm initial, final = 0.521616 5.78035e-05 Force max component initial, final = 0.463464 2.53532e-05 Final line search alpha, max atom move = 1 2.53532e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43316 | 0.43316 | 0.43316 | 0.0 | 80.70 Neigh | 0.055912 | 0.055912 | 0.055912 | 0.0 | 10.42 Comm | 0.0098977 | 0.0098977 | 0.0098977 | 0.0 | 1.84 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.07 Other | | 0.03739 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381737 -388.85944 -388.85944 -207.50191 -127.84479 -44.141758 -450.51917 -388.85944 0 381800 -388.86405 -388.86405 0.83230683 1.9124364 7.3887756 -6.8042915 -388.86405 0 381900 -388.86421 -388.86421 7.4330192 2.1160577 10.069696 10.113304 -388.86421 0 382000 -388.86421 -388.86421 -0.24675286 -0.38555327 0.3378831 -0.69258843 -388.86421 0 382100 -388.86421 -388.86421 0.35188166 0.63030531 0.30091204 0.12442763 -388.86421 0 382200 -388.86421 -388.86421 0.02277066 0.029859914 0.048628493 -0.010176427 -388.86421 0 382300 -388.86421 -388.86421 0.085099771 0.061481954 0.13036628 0.06345108 -388.86421 0 382306 -388.86421 -388.86421 0.014991879 -0.011303291 0.054407162 0.0018717667 -388.86421 0 Loop time of 0.827549 on 1 procs for 569 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 = -388.859443715 -388.864212127 -388.864212127 Force two-norm initial, final = 0.59317 6.75839e-05 Force max component initial, final = 0.536802 6.47891e-05 Final line search alpha, max atom move = 1 6.47891e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64214 | 0.64214 | 0.64214 | 0.0 | 77.60 Neigh | 0.073469 | 0.073469 | 0.073469 | 0.0 | 8.88 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.07 Other | | 0.08946 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 108 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 : 382306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382306 -388.94618 -388.94618 -301.93021 -287.94219 -74.017014 -543.83143 -388.94618 0 382400 -388.95232 -388.95232 1.934094 -21.499306 22.741068 4.5605196 -388.95232 0 382500 -388.9524 -388.9524 -0.45808167 -5.1425311 4.1166986 -0.34841246 -388.9524 0 382600 -388.95241 -388.95241 -0.46822454 -0.49420137 -0.12669718 -0.78377507 -388.95241 0 382700 -388.95241 -388.95241 -0.25377718 -0.1972161 -0.32585543 -0.23826 -388.95241 0 382800 -388.95241 -388.95241 -0.15260128 -0.13922792 -0.18934459 -0.12923131 -388.95241 0 382900 -388.95241 -388.95241 -0.13479827 -0.13645625 -0.1548907 -0.11304787 -388.95241 0 383000 -388.95241 -388.95241 -0.025755447 -0.016558058 -0.065923933 0.0052156489 -388.95241 0 383100 -388.95241 -388.95241 -0.0027980056 -0.00074142523 0.0058947883 -0.01354738 -388.95241 0 383200 -388.95241 -388.95241 2.0202574e-05 -1.8899088e-05 1.0776812e-05 6.8729998e-05 -388.95241 0 383300 -388.95241 -388.95241 -8.0492008e-05 7.4394428e-06 -5.6185345e-05 -0.00019273012 -388.95241 0 383400 -388.95241 -388.95241 -6.4474292e-07 -3.7606581e-07 -8.8420747e-07 -6.7395547e-07 -388.95241 0 383432 -388.95241 -388.95241 -5.2772748e-10 -1.4229346e-09 -4.3325733e-09 4.1723255e-09 -388.95241 0 Loop time of 1.85159 on 1 procs for 1126 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 = -388.946181168 -388.952405872 -388.952405872 Force two-norm initial, final = 0.774576 4.42173e-11 Force max component initial, final = 0.647664 8.58583e-12 Final line search alpha, max atom move = 1 8.58583e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 81.49 Neigh | 0.082938 | 0.082938 | 0.082938 | 0.0 | 4.48 Comm | 0.075471 | 0.075471 | 0.075471 | 0.0 | 4.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.07 Other | | 0.1828 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383432 -389.04802 -389.04802 -390.54366 -260.20679 -81.156355 -830.26782 -389.04802 0 383500 -389.05808 -389.05808 34.684319 32.857629 41.86847 29.326856 -389.05808 0 383600 -389.05834 -389.05834 4.7809953 1.7784052 1.4175262 11.147055 -389.05834 0 383700 -389.05835 -389.05835 -0.41381711 0.020255049 -0.57190693 -0.68979946 -389.05835 0 383800 -389.05835 -389.05835 0.24424869 0.24132694 0.23821941 0.25319972 -389.05835 0 383900 -389.05835 -389.05835 0.022087684 0.0377101 0.012197315 0.016355636 -389.05835 0 384000 -389.05835 -389.05835 1.2738645e-06 0.0082136285 -0.00088617417 -0.0073236328 -389.05835 0 384100 -389.05835 -389.05835 -0.00014767546 -0.00013811564 -0.00013306757 -0.00017184318 -389.05835 0 384200 -389.05835 -389.05835 -3.0484661e-06 -3.2485837e-06 -3.43403e-06 -2.4627846e-06 -389.05835 0 384300 -389.05835 -389.05835 -5.9509442e-08 -8.8796762e-08 -9.5258271e-08 5.5267067e-09 -389.05835 0 384382 -389.05835 -389.05835 1.3715463e-09 1.4132231e-09 1.349751e-09 1.3516647e-09 -389.05835 0 Loop time of 1.36422 on 1 procs for 950 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 = -389.048022383 -389.058352838 -389.058352838 Force two-norm initial, final = 1.07439 3.35707e-12 Force max component initial, final = 0.988197 1.6807e-12 Final line search alpha, max atom move = 1 1.6807e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 73.82 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 8.64 Comm | 0.039773 | 0.039773 | 0.039773 | 0.0 | 2.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.08 Other | | 0.1982 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 384382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384382 -389.16546 -389.16546 -364.26345 -180.35872 -110.87546 -801.55616 -389.16546 0 384400 -389.17289 -389.17289 -23.729953 -18.854225 -23.363671 -28.971963 -389.17289 0 384500 -389.17423 -389.17423 10.475077 5.4508829 16.167964 9.8063825 -389.17423 0 384600 -389.17424 -389.17424 1.138984 1.1619186 0.90988179 1.3451515 -389.17424 0 384700 -389.17424 -389.17424 0.66094987 0.95531519 0.35248462 0.67504979 -389.17424 0 384800 -389.17425 -389.17425 -0.070093495 -0.1858683 0.055502814 -0.079914999 -389.17425 0 384900 -389.17425 -389.17425 -0.12892888 -0.099957374 -0.18731413 -0.099515149 -389.17425 0 385000 -389.17425 -389.17425 -0.081207318 -0.085951692 -0.10754116 -0.0501291 -389.17425 0 385100 -389.17425 -389.17425 -0.00065263164 -0.0026788488 0.0118696 -0.011148646 -389.17425 0 385200 -389.17425 -389.17425 -0.012863548 -0.014619977 -0.0092378799 -0.014732786 -389.17425 0 385300 -389.17425 -389.17425 -5.5184315e-05 -6.2100998e-05 -3.1251652e-05 -7.2200296e-05 -389.17425 0 385400 -389.17425 -389.17425 -1.7157727e-06 -1.6900355e-06 -2.6651831e-06 -7.9209941e-07 -389.17425 0 385439 -389.17425 -389.17425 2.5525444e-06 2.5145923e-06 2.6282575e-06 2.5147836e-06 -389.17425 0 Loop time of 1.10372 on 1 procs for 1057 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 = -389.165460906 -389.174245021 -389.174245021 Force two-norm initial, final = 1.02694 5.26107e-09 Force max component initial, final = 0.953257 3.12351e-09 Final line search alpha, max atom move = 1 3.12351e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93391 | 0.93391 | 0.93391 | 0.0 | 84.61 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 2.55 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 4.08 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.09 Other | | 0.09536 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 82 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 : 385439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385439 -389.2783 -389.2783 -305.38716 -143.89547 -82.668753 -689.59726 -389.2783 0 385500 -389.28496 -389.28496 28.306233 30.651221 28.060889 26.20659 -389.28496 0 385600 -389.28513 -389.28513 -0.43247264 -0.56314015 -0.22785022 -0.50642756 -389.28513 0 385700 -389.28513 -389.28513 -0.097633437 -0.077702835 -0.27067749 0.055480014 -389.28513 0 385800 -389.28513 -389.28513 -0.023809642 0.12751296 0.0079204989 -0.20686238 -389.28513 0 385900 -389.28513 -389.28513 -0.00495685 -0.019645997 -0.012171082 0.016946529 -389.28513 0 386000 -389.28513 -389.28513 -1.7665334e-05 -1.4912295e-05 -2.0853239e-05 -1.7230468e-05 -389.28513 0 386100 -389.28513 -389.28513 -6.6305123e-06 -9.0873521e-07 -6.8785623e-07 -1.8294945e-05 -389.28513 0 386200 -389.28513 -389.28513 -8.4602199e-10 2.3513597e-08 -1.8022371e-08 -8.0292925e-09 -389.28513 0 386300 -389.28513 -389.28513 -7.583178e-08 -7.3962158e-08 -7.5089999e-08 -7.8443182e-08 -389.28513 0 386325 -389.28513 -389.28513 9.0952978e-10 -1.713697e-09 -3.3750857e-09 7.817372e-09 -389.28513 0 Loop time of 1.07843 on 1 procs for 886 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 = -389.278302282 -389.285132244 -389.285132244 Force two-norm initial, final = 0.887487 1.15511e-11 Force max component initial, final = 0.819624 9.29319e-12 Final line search alpha, max atom move = 1 9.29319e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78894 | 0.78894 | 0.78894 | 0.0 | 73.16 Neigh | 0.1361 | 0.1361 | 0.1361 | 0.0 | 12.62 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 4.35 Output | 0.0081952 | 0.0081952 | 0.0081952 | 0.0 | 0.76 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.09737 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 106 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 : 386325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386325 -389.37474 -389.37474 -244.60287 -99.816551 -106.25135 -527.74069 -389.37474 0 386400 -389.37944 -389.37944 -8.251098 -34.894214 -4.7169056 14.857826 -389.37944 0 386500 -389.37953 -389.37953 -2.6231882 -5.3756568 -0.74809084 -1.7458171 -389.37953 0 386600 -389.37953 -389.37953 -0.86088738 -0.36701611 -2.0329857 -0.18266035 -389.37953 0 386700 -389.37953 -389.37953 2.0117602 2.0039936 1.1303523 2.9009347 -389.37953 0 386800 -389.37953 -389.37953 -0.20037194 -0.3092614 -0.17037477 -0.12147965 -389.37953 0 386900 -389.37953 -389.37953 -0.0070872079 0.016694153 -0.029309751 -0.0086460259 -389.37953 0 387000 -389.37953 -389.37953 -0.0089306131 0.025977011 -0.09335182 0.04058297 -389.37953 0 387097 -389.37953 -389.37953 0.00012195491 -0.00060376819 -5.1240767e-05 0.0010208737 -389.37953 0 Loop time of 1.11524 on 1 procs for 772 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 = -389.374739524 -389.379530755 -389.379530755 Force two-norm initial, final = 0.693049 6.68399e-06 Force max component initial, final = 0.626979 1.65588e-06 Final line search alpha, max atom move = 1 1.65588e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84244 | 0.84244 | 0.84244 | 0.0 | 75.54 Neigh | 0.073312 | 0.073312 | 0.073312 | 0.0 | 6.57 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 2.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.1654 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387097 -389.44767 -389.44767 -158.72316 -28.158334 -100.94775 -347.06338 -389.44767 0 387100 -389.44797 -389.44797 275.51293 68.661273 187.6134 570.26412 -389.44797 0 387200 -389.45032 -389.45032 -3.9497192 -3.4607263 -4.6494512 -3.73898 -389.45032 0 387300 -389.45033 -389.45033 0.63324843 -0.099009468 1.2561681 0.74258668 -389.45033 0 387400 -389.45033 -389.45033 0.51623502 0.27677726 0.55854723 0.71338057 -389.45033 0 387500 -389.45033 -389.45033 -1.1667207 -1.3349449 -1.06174 -1.1034771 -389.45033 0 387600 -389.45033 -389.45033 -0.083370516 -0.090633815 -0.098383073 -0.061094661 -389.45033 0 387700 -389.45033 -389.45033 -0.003583231 -0.012628902 0.023119356 -0.021240147 -389.45033 0 387800 -389.45033 -389.45033 -0.00060679089 0.011708053 -0.046435882 0.032907456 -389.45033 0 387900 -389.45033 -389.45033 -0.0014480908 0.0051611764 -0.0028610193 -0.0066444293 -389.45033 0 388000 -389.45033 -389.45033 3.9988371e-05 9.273995e-05 -4.4760813e-05 7.1985978e-05 -389.45033 0 388100 -389.45033 -389.45033 6.5102241e-06 -4.3520178e-06 5.450022e-05 -3.061753e-05 -389.45033 0 388200 -389.45033 -389.45033 -1.6964888e-06 -4.7480497e-06 -8.9422973e-06 8.6008806e-06 -389.45033 0 388300 -389.45033 -389.45033 2.9567323e-09 5.9498271e-10 1.2525661e-08 -4.2504468e-09 -389.45033 0 388400 -389.45033 -389.45033 1.3176961e-08 -1.4145125e-09 2.7668515e-09 3.8178543e-08 -389.45033 0 388480 -389.45033 -389.45033 -3.088777e-09 -3.132324e-09 -3.2844367e-09 -2.8495702e-09 -389.45033 0 Loop time of 1.28975 on 1 procs for 1383 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 = -389.447666604 -389.450331092 -389.450331092 Force two-norm initial, final = 0.467012 7.18717e-12 Force max component initial, final = 0.412177 3.89996e-12 Final line search alpha, max atom move = 1 3.89996e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 80.57 Neigh | 0.021535 | 0.021535 | 0.021535 | 0.0 | 1.67 Comm | 0.066454 | 0.066454 | 0.066454 | 0.0 | 5.15 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.12 Other | | 0.1609 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 388480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388480 -389.49193 -389.49193 -131.427 -31.955694 -145.94466 -216.38064 -389.49193 0 388500 -389.49296 -389.49296 6.4401822 13.129484 -3.1895398 9.3806027 -389.49296 0 388600 -389.49302 -389.49302 3.3905693 2.0290673 5.288143 2.8544975 -389.49302 0 388700 -389.49302 -389.49302 0.041557689 0.040828823 0.038259252 0.045584991 -389.49302 0 388800 -389.49302 -389.49302 0.24028347 0.32644629 0.10498751 0.28941663 -389.49302 0 388900 -389.49302 -389.49302 0.03463696 -0.069301154 0.16465073 0.0085613056 -389.49302 0 389000 -389.49302 -389.49302 -0.00017855537 -0.0014189968 -0.00081427342 0.0016976041 -389.49302 0 389100 -389.49302 -389.49302 -4.2192842e-06 2.2220093e-05 -1.7904343e-05 -1.6973602e-05 -389.49302 0 389200 -389.49302 -389.49302 -1.0528546e-06 -2.9409659e-06 -2.1143134e-07 -6.1664856e-09 -389.49302 0 389300 -389.49302 -389.49302 6.1563563e-09 1.0083241e-08 9.7422292e-10 7.4116053e-09 -389.49302 0 389400 -389.49302 -389.49302 -6.6524295e-09 -5.6342768e-09 -5.1335533e-09 -9.1894583e-09 -389.49302 0 389432 -389.49302 -389.49302 6.2937263e-09 6.9068237e-09 4.5021292e-09 7.4722261e-09 -389.49302 0 Loop time of 0.672988 on 1 procs for 952 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 = -389.491930037 -389.493024681 -389.493024681 Force two-norm initial, final = 0.333346 1.34568e-11 Force max component initial, final = 0.256912 8.87164e-12 Final line search alpha, max atom move = 1 8.87164e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55846 | 0.55846 | 0.55846 | 0.0 | 82.98 Neigh | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.52 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 3.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.15 Other | | 0.074 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 389432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389432 -389.50341 -389.50341 -17.985344 62.102087 -58.989027 -57.069091 -389.50341 0 389500 -389.50343 -389.50343 1.08783 -0.4897735 1.2320724 2.5211911 -389.50343 0 389600 -389.50343 -389.50343 1.3022901 1.5164911 0.15996348 2.2304158 -389.50343 0 389700 -389.50343 -389.50343 0.36162543 0.52868834 0.60092209 -0.044734144 -389.50343 0 389800 -389.50343 -389.50343 -0.040210405 -0.28031511 0.049374099 0.11030979 -389.50343 0 389900 -389.50343 -389.50343 -0.031854385 -0.022987908 -0.10342251 0.030847257 -389.50343 0 390000 -389.50343 -389.50343 -0.014525063 0.00095201917 0.038343461 -0.08287067 -389.50343 0 390100 -389.50343 -389.50343 0.043256378 0.036582555 0.048599296 0.044587283 -389.50343 0 390200 -389.50343 -389.50343 0.00054130033 0.00056623236 0.00049053907 0.00056712955 -389.50343 0 390300 -389.50343 -389.50343 5.6170269e-05 4.7272883e-05 7.359744e-05 4.7640483e-05 -389.50343 0 390400 -389.50343 -389.50343 1.8611309e-07 1.5758685e-07 1.8311257e-07 2.1763983e-07 -389.50343 0 390441 -389.50343 -389.50343 6.7665418e-10 2.7070843e-09 -8.0673119e-10 1.2960939e-10 -389.50343 0 Loop time of 1.13562 on 1 procs for 1009 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 = -389.503405641 -389.503428015 -389.503428015 Force two-norm initial, final = 0.122429 4.92517e-12 Force max component initial, final = 0.0737217 3.21316e-12 Final line search alpha, max atom move = 1 3.21316e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93086 | 0.93086 | 0.93086 | 0.0 | 81.97 Neigh | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 0.29 Comm | 0.037697 | 0.037697 | 0.037697 | 0.0 | 3.32 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.014935 | 0.014935 | 0.014935 | 0.0 | 1.32 Other | | 0.1487 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 390441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390441 -389.48065 -389.48065 41.320548 71.87873 -19.186834 71.269748 -389.48065 0 390500 -389.4812 -389.4812 -1.5671252 -0.97210119 -3.3013057 -0.42796859 -389.4812 0 390600 -389.4812 -389.4812 -1.8871082 0.25718716 -2.7992975 -3.1192142 -389.4812 0 390700 -389.48121 -389.48121 -0.71163209 -1.336451 0.18350562 -0.98195092 -389.48121 0 390800 -389.48121 -389.48121 -0.12990547 -0.035308166 -0.05672708 -0.29768116 -389.48121 0 390900 -389.48121 -389.48121 -0.0024722436 -0.025612302 0.0063648624 0.011830709 -389.48121 0 391000 -389.48121 -389.48121 -1.2888844e-05 1.601284e-05 -5.5995499e-05 1.3161276e-06 -389.48121 0 391100 -389.48121 -389.48121 -7.9278955e-08 -6.9046379e-08 -1.0937103e-07 -5.9419458e-08 -389.48121 0 391200 -389.48121 -389.48121 -6.051556e-08 -6.0993978e-08 -6.1656778e-08 -5.8895924e-08 -389.48121 0 391262 -389.48121 -389.48121 -6.4064833e-09 -4.2915972e-09 -9.3691757e-09 -5.5586772e-09 -389.48121 0 Loop time of 1.12807 on 1 procs for 821 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480653016 -389.481206714 -389.481206714 Force two-norm initial, final = 0.156686 1.56678e-11 Force max component initial, final = 0.0853255 1.11229e-11 Final line search alpha, max atom move = 1 1.11229e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97497 | 0.97497 | 0.97497 | 0.0 | 86.43 Neigh | 0.017511 | 0.017511 | 0.017511 | 0.0 | 1.55 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 1.70 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1155 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 391262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391262 -389.4315 -389.4315 114.52517 52.98312 45.591175 245.00122 -389.4315 0 391300 -389.43296 -389.43296 4.2011972 17.083073 -34.268536 29.789054 -389.43296 0 391400 -389.43301 -389.43301 1.3905628 0.79127228 2.0616526 1.3187637 -389.43301 0 391500 -389.43301 -389.43301 0.15481178 0.19690225 0.094187873 0.17334521 -389.43301 0 391600 -389.43301 -389.43301 -0.0018123377 0.042280369 0.004950024 -0.052667406 -389.43301 0 391700 -389.43301 -389.43301 6.3726585e-05 8.8368644e-07 -5.7379651e-05 0.00024767572 -389.43301 0 391706 -389.43301 -389.43301 1.5829539e-05 1.7939048e-05 -0.00011964446 0.00014919403 -389.43301 0 Loop time of 0.485876 on 1 procs for 444 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 = -389.431503701 -389.433006838 -389.433006838 Force two-norm initial, final = 0.338933 4.47744e-07 Force max component initial, final = 0.290852 1.77108e-07 Final line search alpha, max atom move = 1 1.77108e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38804 | 0.38804 | 0.38804 | 0.0 | 79.86 Neigh | 0.035765 | 0.035765 | 0.035765 | 0.0 | 7.36 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 2.41 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.04981 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 391706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391706 -389.36405 -389.36405 162.21222 22.22615 84.104154 380.30635 -389.36405 0 391800 -389.36647 -389.36647 0.69717732 -8.1931835 12.785298 -2.5005829 -389.36647 0 391900 -389.36649 -389.36649 0.19425344 1.2035501 -0.15731844 -0.46347137 -389.36649 0 392000 -389.36649 -389.36649 0.14681318 -0.027608521 0.028950583 0.43909747 -389.36649 0 392100 -389.36649 -389.36649 -0.08123157 -0.098704284 -0.041356119 -0.10363431 -389.36649 0 392200 -389.36649 -389.36649 0.063330496 0.099713583 0.028110494 0.062167411 -389.36649 0 392300 -389.36649 -389.36649 8.5593707e-05 0.037418774 -0.020129758 -0.017032234 -389.36649 0 392384 -389.36649 -389.36649 -0.0086953264 0.0011307941 -0.031682503 0.0044657297 -389.36649 0 Loop time of 0.617101 on 1 procs for 678 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 = -389.36404647 -389.366486119 -389.366486119 Force two-norm initial, final = 0.499735 3.98891e-05 Force max component initial, final = 0.451549 3.76254e-05 Final line search alpha, max atom move = 1 3.76254e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48847 | 0.48847 | 0.48847 | 0.0 | 79.16 Neigh | 0.040236 | 0.040236 | 0.040236 | 0.0 | 6.52 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 2.93 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.06945 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 392384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392384 -389.31012 -389.31012 104.39745 -3.3364043 20.545671 295.98309 -389.31012 0 392400 -389.31114 -389.31114 17.675198 -25.851029 -33.544314 112.42094 -389.31114 0 392500 -389.31131 -389.31131 0.30349967 -3.2564425 2.7653695 1.401572 -389.31131 0 392600 -389.31132 -389.31132 -0.03295824 -0.12565322 0.30563425 -0.27885575 -389.31132 0 392700 -389.31132 -389.31132 -0.023333935 -0.021966349 -0.026545988 -0.021489469 -389.31132 0 392800 -389.31132 -389.31132 0.0039151579 0.0030127917 0.0039803628 0.004752319 -389.31132 0 392900 -389.31132 -389.31132 1.2443796e-07 2.7157969e-07 -2.7789737e-08 1.2952391e-07 -389.31132 0 393000 -389.31132 -389.31132 -2.7371697e-09 -3.1141753e-08 1.5869334e-08 7.0609097e-09 -389.31132 0 393100 -389.31132 -389.31132 8.0398988e-10 1.967292e-09 6.7937491e-10 -2.3469729e-10 -389.31132 0 393148 -389.31132 -389.31132 -3.9812645e-09 -4.25275e-09 -4.372783e-09 -3.3182605e-09 -389.31132 0 Loop time of 1.11044 on 1 procs for 764 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 = -389.31012302 -389.311318444 -389.311318444 Force two-norm initial, final = 0.373715 8.38057e-12 Force max component initial, final = 0.351509 5.19404e-12 Final line search alpha, max atom move = 1 5.19404e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88896 | 0.88896 | 0.88896 | 0.0 | 80.05 Neigh | 0.054882 | 0.054882 | 0.054882 | 0.0 | 4.94 Comm | 0.070957 | 0.070957 | 0.070957 | 0.0 | 6.39 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.09471 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 87 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 : 393148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393148 -389.22483 -389.22483 220.1058 32.617111 104.64758 523.0527 -389.22483 0 393200 -389.22848 -389.22848 -4.1129481 -7.7545968 -6.3238455 1.7395981 -389.22848 0 393300 -389.22862 -389.22862 -0.22488609 -0.066633816 0.68832782 -1.2963523 -389.22862 0 393400 -389.22862 -389.22862 0.33217617 0.59513807 0.32346065 0.077929798 -389.22862 0 393500 -389.22862 -389.22862 -0.056454597 -0.19490686 0.40302861 -0.37748554 -389.22862 0 393600 -389.22862 -389.22862 -0.35603331 -0.23052151 -0.22980137 -0.60777706 -389.22862 0 393700 -389.22862 -389.22862 -0.038307745 -0.033492306 -0.019523013 -0.061907916 -389.22862 0 393730 -389.22862 -389.22862 -0.044682907 -0.049318947 -0.057399405 -0.027330369 -389.22862 0 Loop time of 0.92783 on 1 procs for 582 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224830325 -389.228624842 -389.228624842 Force two-norm initial, final = 0.673832 0.000132698 Force max component initial, final = 0.621274 6.82001e-05 Final line search alpha, max atom move = 1 6.82001e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68886 | 0.68886 | 0.68886 | 0.0 | 74.24 Neigh | 0.12013 | 0.12013 | 0.12013 | 0.0 | 12.95 Comm | 0.051345 | 0.051345 | 0.051345 | 0.0 | 5.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.06 Other | | 0.06683 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393730 -389.14422 -389.14422 226.35671 58.650418 103.2922 517.12753 -389.14422 0 393800 -389.1477 -389.1477 -24.181709 17.873955 -60.128154 -30.290929 -389.1477 0 393900 -389.14778 -389.14778 -0.10135987 1.5119686 -2.5001352 0.684087 -389.14778 0 394000 -389.14778 -389.14778 0.21969618 0.47580251 0.16783754 0.0154485 -389.14778 0 394100 -389.14778 -389.14778 -0.15545779 -0.14983282 -0.16175851 -0.15478205 -389.14778 0 394200 -389.14778 -389.14778 -0.12932651 -0.083008047 -0.18917448 -0.115797 -389.14778 0 394300 -389.14778 -389.14778 -0.052491083 -0.025273641 -0.069759212 -0.062440396 -389.14778 0 394400 -389.14778 -389.14778 -0.0098339524 -0.015145786 -0.0071539755 -0.0072020955 -389.14778 0 394500 -389.14778 -389.14778 7.4210693e-05 -0.00018133426 0.0029680198 -0.0025640534 -389.14778 0 394600 -389.14778 -389.14778 8.511873e-07 -6.7879694e-06 -4.7911842e-06 1.4132715e-05 -389.14778 0 394700 -389.14778 -389.14778 -1.5542019e-07 -1.6829455e-07 -1.2929771e-07 -1.686683e-07 -389.14778 0 394800 -389.14778 -389.14778 -1.7997394e-08 -1.2231711e-08 -1.5017577e-08 -2.6742895e-08 -389.14778 0 394900 -389.14778 -389.14778 4.9887392e-09 5.7479499e-09 4.1848946e-09 5.0333731e-09 -389.14778 0 394913 -389.14778 -389.14778 -2.6091423e-09 1.5039916e-09 -4.7028822e-09 -4.6285362e-09 -389.14778 0 Loop time of 1.79179 on 1 procs for 1183 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144224547 -389.147778174 -389.147778174 Force two-norm initial, final = 0.665718 8.18919e-12 Force max component initial, final = 0.614438 5.58998e-12 Final line search alpha, max atom move = 1 5.58998e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4927 | 1.4927 | 1.4927 | 0.0 | 83.31 Neigh | 0.046893 | 0.046893 | 0.046893 | 0.0 | 2.62 Comm | 0.028156 | 0.028156 | 0.028156 | 0.0 | 1.57 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.07 Other | | 0.2226 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 394913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394913 -389.07292 -389.07292 221.13555 98.800816 89.117719 475.48811 -389.07292 0 395000 -389.07588 -389.07588 -4.2797243 -5.5651016 -3.1063094 -4.1677618 -389.07588 0 395100 -389.07592 -389.07592 1.5230831 0.22685421 2.0738291 2.2685661 -389.07592 0 395200 -389.07592 -389.07592 0.50439685 0.0030736765 0.96475967 0.54535721 -389.07592 0 395300 -389.07592 -389.07592 -0.31592424 -0.27139636 -0.06725327 -0.60912308 -389.07592 0 395400 -389.07592 -389.07592 -0.010575274 -0.036084566 -0.00036204962 0.0047207929 -389.07592 0 395500 -389.07592 -389.07592 -0.054873108 -0.076973286 -0.0526435 -0.035002538 -389.07592 0 395600 -389.07592 -389.07592 -0.0010330921 -0.0004365971 -0.0025812186 -8.146062e-05 -389.07592 0 395700 -389.07592 -389.07592 -0.00016639888 -0.00018429235 -0.00014870386 -0.00016620044 -389.07592 0 395800 -389.07592 -389.07592 -1.5578641e-06 -1.6629682e-06 -1.518877e-06 -1.491747e-06 -389.07592 0 395900 -389.07592 -389.07592 -7.3616238e-09 -6.0392567e-09 -7.9455183e-09 -8.1000965e-09 -389.07592 0 396000 -389.07592 -389.07592 3.9838875e-09 3.8244414e-09 3.7330545e-09 4.3941666e-09 -389.07592 0 Loop time of 1.51157 on 1 procs for 1087 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 = -389.072921497 -389.075921918 -389.075921918 Force two-norm initial, final = 0.616473 9.21986e-12 Force max component initial, final = 0.56516 5.22263e-12 Final line search alpha, max atom move = 1 5.22263e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 83.14 Neigh | 0.03352 | 0.03352 | 0.03352 | 0.0 | 2.22 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 2.72 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.07 Other | | 0.179 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 396000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396000 -389.01585 -389.01585 191.06112 88.90881 65.358112 418.91644 -389.01585 0 396100 -389.01809 -389.01809 11.495458 4.2759654 15.352232 14.858178 -389.01809 0 396200 -389.0181 -389.0181 0.3484245 0.38518461 1.3976899 -0.73760101 -389.0181 0 396300 -389.0181 -389.0181 0.5765006 1.1134474 0.29937776 0.31667667 -389.0181 0 396400 -389.0181 -389.0181 0.084802851 0.42357685 0.0613287 -0.23049699 -389.0181 0 396500 -389.0181 -389.0181 0.040701862 -0.13542989 0.019104976 0.2384305 -389.0181 0 396573 -389.0181 -389.0181 -0.047504408 -0.085067889 -0.09185448 0.034409145 -389.0181 0 Loop time of 0.903774 on 1 procs for 573 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 = -389.015851892 -389.0181034 -389.0181034 Force two-norm initial, final = 0.537714 0.00015956 Force max component initial, final = 0.498103 0.000109265 Final line search alpha, max atom move = 1 0.000109265 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73215 | 0.73215 | 0.73215 | 0.0 | 81.01 Neigh | 0.079632 | 0.079632 | 0.079632 | 0.0 | 8.81 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 1.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.07538 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 80 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 : 396573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396573 -388.97108 -388.97108 78.521759 -62.935367 6.1369164 292.36373 -388.97108 0 396600 -388.97206 -388.97206 -44.874841 -13.423883 -59.328293 -61.872348 -388.97206 0 396700 -388.97219 -388.97219 23.245584 23.968643 27.46041 18.3077 -388.97219 0 396800 -388.9722 -388.9722 0.77192769 0.47786017 -0.0094368998 1.8473598 -388.9722 0 396900 -388.9722 -388.9722 -0.19317545 -0.27299539 -0.41796174 0.11143079 -388.9722 0 397000 -388.9722 -388.9722 -0.011449078 -0.0020866811 -0.044861927 0.012601375 -388.9722 0 397040 -388.9722 -388.9722 0.0073972134 -0.0032176968 0.010209231 0.015200106 -388.9722 0 Loop time of 0.729277 on 1 procs for 467 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 = -388.971084762 -388.972198236 -388.972198236 Force two-norm initial, final = 0.37028 2.41152e-05 Force max component initial, final = 0.347745 1.80762e-05 Final line search alpha, max atom move = 1 1.80762e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55345 | 0.55345 | 0.55345 | 0.0 | 75.89 Neigh | 0.050498 | 0.050498 | 0.050498 | 0.0 | 6.92 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 3.88 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.07 Other | | 0.09644 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 75 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 : 397040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397040 -388.93859 -388.93859 128.80792 88.075937 8.9236162 289.42422 -388.93859 0 397100 -388.93957 -388.93957 -35.420767 -74.583916 -44.348606 12.670221 -388.93957 0 397200 -388.93962 -388.93962 -0.28710616 -0.78479431 0.35002892 -0.42655309 -388.93962 0 397300 -388.93962 -388.93962 0.15399139 0.20020059 0.073214305 0.18855926 -388.93962 0 397400 -388.93962 -388.93962 0.0022975265 -0.0073066134 0.016761292 -0.0025620991 -388.93962 0 397500 -388.93962 -388.93962 -3.7816542e-05 5.6794348e-05 1.692939e-05 -0.00018717336 -388.93962 0 397600 -388.93962 -388.93962 -5.3441334e-06 -4.2051589e-06 -5.3075195e-06 -6.5197216e-06 -388.93962 0 397700 -388.93962 -388.93962 -1.0693041e-09 -1.7956726e-08 1.261265e-08 2.136164e-09 -388.93962 0 Loop time of 0.929756 on 1 procs for 660 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 = -388.938588426 -388.939624646 -388.939624646 Force two-norm initial, final = 0.37122 6.7095e-11 Force max component initial, final = 0.344314 2.13665e-11 Final line search alpha, max atom move = 1 2.13665e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73248 | 0.73248 | 0.73248 | 0.0 | 78.78 Neigh | 0.027119 | 0.027119 | 0.027119 | 0.0 | 2.92 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 1.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.08 Other | | 0.1532 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 397700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397700 -388.92302 -388.92302 189.99702 250.62479 23.473939 295.89234 -388.92302 0 397800 -388.92404 -388.92404 0.49041471 -10.957646 3.9966965 8.4321937 -388.92404 0 397900 -388.92406 -388.92406 -0.18778576 0.085481768 0.0033509952 -0.65219005 -388.92406 0 398000 -388.92406 -388.92406 0.18152639 0.16254919 0.21334791 0.16868208 -388.92406 0 398100 -388.92406 -388.92406 -0.00025509509 -0.0036385726 -0.0020314841 0.0049047715 -388.92406 0 398200 -388.92406 -388.92406 0.01428715 0.014864539 0.015332356 0.012664555 -388.92406 0 398300 -388.92406 -388.92406 -0.0027025708 -0.0026669157 -0.0044923591 -0.0009484377 -388.92406 0 398400 -388.92406 -388.92406 0.00023920363 0.0015449664 0.00034902422 -0.0011763797 -388.92406 0 398500 -388.92406 -388.92406 -4.4840149e-07 9.2585428e-06 5.8500677e-06 -1.6453815e-05 -388.92406 0 398600 -388.92406 -388.92406 3.0995001e-08 1.4329219e-08 3.8962094e-08 3.9693689e-08 -388.92406 0 398700 -388.92406 -388.92406 -6.3527817e-10 -1.0891145e-09 3.6358511e-10 -1.1803051e-09 -388.92406 0 398706 -388.92406 -388.92406 -1.4935803e-09 -2.1567654e-09 -8.3819961e-10 -1.4857758e-09 -388.92406 0 Loop time of 1.56675 on 1 procs for 1006 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.923019868 -388.924059581 -388.924059581 Force two-norm initial, final = 0.46861 3.98628e-12 Force max component initial, final = 0.352105 2.56689e-12 Final line search alpha, max atom move = 1 2.56689e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.311 | 1.311 | 1.311 | 0.0 | 83.67 Neigh | 0.037137 | 0.037137 | 0.037137 | 0.0 | 2.37 Comm | 0.052554 | 0.052554 | 0.052554 | 0.0 | 3.35 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.07 Other | | 0.1648 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 398706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398706 -388.92252 -388.92252 69.333815 25.196954 16.820171 165.98432 -388.92252 0 398800 -388.92268 -388.92268 0.22729083 0.4360208 0.24962115 -0.0037694736 -388.92268 0 398900 -388.92268 -388.92268 -0.085823912 -0.083760489 -0.090115466 -0.083595781 -388.92268 0 399000 -388.92268 -388.92268 -0.0031379025 -0.0030830268 -0.0032725778 -0.0030581028 -388.92268 0 399100 -388.92268 -388.92268 2.6308595e-05 -0.00033078946 0.00037501023 3.4705016e-05 -388.92268 0 399200 -388.92268 -388.92268 2.1178149e-06 3.0746578e-06 1.2815988e-06 1.9971882e-06 -388.92268 0 399300 -388.92268 -388.92268 1.0487081e-07 9.0775996e-08 1.3630436e-07 8.7532076e-08 -388.92268 0 399400 -388.92268 -388.92268 2.8148128e-09 4.8983272e-09 3.1300682e-09 4.1604311e-10 -388.92268 0 399425 -388.92268 -388.92268 -1.3060006e-08 -2.1848153e-08 -8.3260494e-09 -9.0058146e-09 -388.92268 0 Loop time of 0.957282 on 1 procs for 719 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 = -388.922516837 -388.922676967 -388.922676967 Force two-norm initial, final = 0.202002 3.03163e-11 Force max component initial, final = 0.197592 2.60119e-11 Final line search alpha, max atom move = 1 2.60119e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78466 | 0.78466 | 0.78466 | 0.0 | 81.97 Neigh | 0.0081549 | 0.0081549 | 0.0081549 | 0.0 | 0.85 Comm | 0.061527 | 0.061527 | 0.061527 | 0.0 | 6.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.08 Other | | 0.1021 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 399425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399425 -388.93224 -388.93224 -135.83056 -186.50611 -32.078471 -188.90711 -388.93224 0 399500 -388.93266 -388.93266 -3.0681337 -4.2625871 -4.1546258 -0.78718825 -388.93266 0 399600 -388.93267 -388.93267 -1.2856559 -1.0227856 -2.1612544 -0.67292769 -388.93267 0 399700 -388.93267 -388.93267 -0.92107612 -1.126543 -0.50713172 -1.1295536 -388.93267 0 399800 -388.93267 -388.93267 -0.13927223 -0.070005058 -0.028637099 -0.31917454 -388.93267 0 399900 -388.93267 -388.93267 0.0033010143 0.0091000546 0.0077046708 -0.0069016826 -388.93267 0 400000 -388.93267 -388.93267 0.00092626616 -0.0010853563 0.0043191809 -0.00045502616 -388.93267 0 400100 -388.93267 -388.93267 3.3708855e-05 0.00021439562 -0.00015203059 3.876153e-05 -388.93267 0 400163 -388.93267 -388.93267 8.6973608e-07 -5.1867748e-05 8.5909795e-06 4.5885977e-05 -388.93267 0 Loop time of 0.548231 on 1 procs for 738 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 = -388.932239937 -388.932674154 -388.932674154 Force two-norm initial, final = 0.323504 1.32514e-07 Force max component initial, final = 0.224906 6.17505e-08 Final line search alpha, max atom move = 1 6.17505e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45219 | 0.45219 | 0.45219 | 0.0 | 82.48 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.14 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 3.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.14 Other | | 0.05942 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 400163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400163 -388.95689 -388.95689 -121.65512 -128.06917 -20.12274 -216.77346 -388.95689 0 400200 -388.95748 -388.95748 -6.8870675 -7.2465462 3.3525373 -16.767193 -388.95748 0 400300 -388.95751 -388.95751 -3.3961317 -1.3603259 -7.8295947 -0.99847456 -388.95751 0 400400 -388.95752 -388.95752 -1.1874746 -2.1948538 -2.0120259 0.6444559 -388.95752 0 400500 -388.95752 -388.95752 -1.5532235 -3.0215956 -2.0296617 0.39158666 -388.95752 0 400600 -388.95752 -388.95752 -0.10437366 -0.13630274 -0.12836998 -0.048448272 -388.95752 0 400700 -388.95752 -388.95752 -0.042510756 -0.049613401 -0.010798698 -0.06712017 -388.95752 0 400800 -388.95752 -388.95752 -0.027147212 -0.052959219 -0.021331449 -0.0071509669 -388.95752 0 400900 -388.95752 -388.95752 0.0027543379 0.0037591366 0.0037355821 0.00076829498 -388.95752 0 401000 -388.95752 -388.95752 0.00017921051 -9.0490042e-05 0.00036445728 0.00026366429 -388.95752 0 401100 -388.95752 -388.95752 2.5866796e-06 2.2227565e-06 2.7793935e-06 2.7578887e-06 -388.95752 0 401200 -388.95752 -388.95752 -1.0665779e-08 -3.4005676e-08 -1.5547175e-08 1.7555513e-08 -388.95752 0 401238 -388.95752 -388.95752 -1.4546411e-09 -1.259779e-09 -1.699775e-08 1.3893606e-08 -388.95752 0 Loop time of 1.32817 on 1 procs for 1075 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 = -388.956886262 -388.957523141 -388.957523141 Force two-norm initial, final = 0.310458 2.67767e-11 Force max component initial, final = 0.258027 2.02267e-11 Final line search alpha, max atom move = 1 2.02267e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 89.03 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 1.37 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 2.91 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.08754 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 401238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401238 -388.99354 -388.99354 -67.483863 20.256357 -14.268367 -208.43958 -388.99354 0 401300 -388.99419 -388.99419 -1.338879 7.4788649 -10.573845 -0.92165656 -388.99419 0 401400 -388.9942 -388.9942 0.1036912 0.12987456 0.077193547 0.10400549 -388.9942 0 401500 -388.9942 -388.9942 0.055877807 0.050368301 0.010762136 0.10650298 -388.9942 0 401600 -388.9942 -388.9942 0.10000531 -0.012370687 0.31575963 -0.0033730195 -388.9942 0 401700 -388.9942 -388.9942 -1.8916726e-05 -0.00068766207 -0.0017868289 0.0024177408 -388.9942 0 401800 -388.9942 -388.9942 -9.5707219e-05 -8.7054871e-05 -0.00010277716 -9.7289624e-05 -388.9942 0 401900 -388.9942 -388.9942 1.9434146e-07 5.2848218e-06 -2.4847802e-06 -2.2170173e-06 -388.9942 0 402000 -388.9942 -388.9942 -5.1683087e-09 -1.1752846e-08 -4.5562131e-07 4.5186923e-07 -388.9942 0 402100 -388.9942 -388.9942 -2.6910789e-09 1.6598365e-08 -3.5419007e-08 1.0747405e-08 -388.9942 0 402182 -388.9942 -388.9942 1.443297e-08 1.2555478e-09 2.1721799e-08 2.0321562e-08 -388.9942 0 Loop time of 1.24902 on 1 procs for 944 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 = -388.993537234 -388.994201808 -388.994201808 Force two-norm initial, final = 0.26361 4.70568e-11 Force max component initial, final = 0.24806 2.58466e-11 Final line search alpha, max atom move = 1 2.58466e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 87.86 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 1.80 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 1.67 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1073 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 402182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402182 -389.0386 -389.0386 -122.14598 -37.656239 -48.720551 -280.06114 -389.0386 0 402200 -389.03974 -389.03974 -1.3176939 12.172562 54.328022 -70.453666 -389.03974 0 402300 -389.03986 -389.03986 -3.9339984 -0.47584979 -7.6662737 -3.6598718 -389.03986 0 402400 -389.03987 -389.03987 -1.4042718 -1.399731 -1.8191857 -0.99389885 -389.03987 0 402500 -389.03987 -389.03987 0.17236984 0.27100213 -0.022530557 0.26863793 -389.03987 0 402600 -389.03987 -389.03987 0.017434011 0.12804757 0.050588946 -0.12633449 -389.03987 0 402700 -389.03987 -389.03987 -0.0091144135 -0.0098614783 -0.0094322359 -0.0080495262 -389.03987 0 402800 -389.03987 -389.03987 -0.0022074249 -0.013380031 -0.0065369348 0.013294691 -389.03987 0 402900 -389.03987 -389.03987 -0.00027618876 0.0010182978 -0.001365781 -0.00048108299 -389.03987 0 403000 -389.03987 -389.03987 2.3058968e-07 3.8253202e-06 5.2601467e-06 -8.3936979e-06 -389.03987 0 403100 -389.03987 -389.03987 -8.5191253e-08 -5.189634e-07 3.9427655e-07 -1.3088691e-07 -389.03987 0 403200 -389.03987 -389.03987 -2.9343709e-09 4.362795e-09 -7.6572568e-10 -1.2400182e-08 -389.03987 0 403249 -389.03987 -389.03987 1.7083589e-09 2.0561781e-09 1.1240279e-09 1.9448707e-09 -389.03987 0 Loop time of 1.47144 on 1 procs for 1067 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 = -389.038604091 -389.039865468 -389.039865468 Force two-norm initial, final = 0.360431 5.88449e-12 Force max component initial, final = 0.333255 2.44626e-12 Final line search alpha, max atom move = 1 2.44626e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 84.69 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 1.96 Comm | 0.044102 | 0.044102 | 0.044102 | 0.0 | 3.00 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.07 Other | | 0.1511 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 403249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403249 -389.09503 -389.09503 -200.42082 -157.64577 -83.364793 -360.25191 -389.09503 0 403300 -389.09711 -389.09711 24.241673 42.55179 24.172232 6.0009981 -389.09711 0 403400 -389.09716 -389.09716 -1.1871063 -1.2848463 -1.1162542 -1.1602185 -389.09716 0 403500 -389.09716 -389.09716 0.21196435 0.22326802 0.21903924 0.1935858 -389.09716 0 403600 -389.09716 -389.09716 0.27142275 0.28229779 0.26277133 0.26919911 -389.09716 0 403700 -389.09716 -389.09716 0.048186577 0.051377725 0.030677357 0.062504648 -389.09716 0 403800 -389.09716 -389.09716 0.032753032 0.018704056 0.049661755 0.029893285 -389.09716 0 403900 -389.09716 -389.09716 0.014635079 0.036632258 0.0055418877 0.001731092 -389.09716 0 404000 -389.09716 -389.09716 -0.0018812313 -0.0051567505 0.017269632 -0.017756575 -389.09716 0 404100 -389.09716 -389.09716 0.0004315635 0.00040358113 0.001070376 -0.00017926657 -389.09716 0 404200 -389.09716 -389.09716 6.5179506e-08 -1.0442982e-05 1.4033587e-06 9.2351615e-06 -389.09716 0 404300 -389.09716 -389.09716 -3.1366595e-08 -3.4968203e-08 -5.9405974e-08 2.7439118e-10 -389.09716 0 404369 -389.09716 -389.09716 -2.2129519e-08 -3.5071166e-08 -2.4452863e-08 -6.8645287e-09 -389.09716 0 Loop time of 1.47445 on 1 procs for 1120 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 = -389.095034331 -389.097164679 -389.097164679 Force two-norm initial, final = 0.502008 5.19103e-11 Force max component initial, final = 0.42859 4.1716e-11 Final line search alpha, max atom move = 1 4.1716e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 85.58 Neigh | 0.060437 | 0.060437 | 0.060437 | 0.0 | 4.10 Comm | 0.041872 | 0.041872 | 0.041872 | 0.0 | 2.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.07 Other | | 0.109 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 404369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404369 -389.16025 -389.16025 -194.29941 -119.09478 -85.496525 -378.30693 -389.16025 0 404400 -389.16264 -389.16264 -2.4443214 -7.6395349 -1.4071625 1.7137332 -389.16264 0 404500 -389.16275 -389.16275 -0.01203094 -0.40674063 -0.43720314 0.80785095 -389.16275 0 404600 -389.16275 -389.16275 -0.88554313 0.016798646 -2.2599111 -0.41351694 -389.16275 0 404700 -389.16275 -389.16275 -0.26702566 -0.35676735 0.13937863 -0.58368827 -389.16275 0 404800 -389.16275 -389.16275 -0.1119322 -0.19230067 -0.1045118 -0.038984137 -389.16275 0 404900 -389.16275 -389.16275 -0.0027716843 0.0022807571 -0.011606775 0.0010109646 -389.16275 0 405000 -389.16275 -389.16275 -0.0035820647 -0.014335672 0.00088168462 0.0027077935 -389.16275 0 405074 -389.16275 -389.16275 5.9165903e-06 -0.00043107254 4.1564787e-05 0.00040725753 -389.16275 0 Loop time of 0.550137 on 1 procs for 705 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 = -389.160252017 -389.162751776 -389.162751776 Force two-norm initial, final = 0.511118 9.72602e-07 Force max component initial, final = 0.449934 5.12561e-07 Final line search alpha, max atom move = 1 5.12561e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44705 | 0.44705 | 0.44705 | 0.0 | 81.26 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 5.20 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 3.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.14 Other | | 0.05487 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 78 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 : 405074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405074 -389.22968 -389.22968 -304.63093 -155.05418 -96.68923 -662.14938 -389.22968 0 405100 -389.23432 -389.23432 -54.306016 -83.083341 -72.197173 -7.6375333 -389.23432 0 405200 -389.23497 -389.23497 6.6511042 4.4689331 14.216883 1.2674965 -389.23497 0 405300 -389.23498 -389.23498 1.2484096 2.2260219 0.11564795 1.403559 -389.23498 0 405400 -389.23498 -389.23498 1.0459016 0.082462544 2.7790617 0.27618045 -389.23498 0 405500 -389.23499 -389.23499 0.11509095 0.078161608 -0.31633931 0.58345053 -389.23499 0 405600 -389.23499 -389.23499 -0.05935192 -0.058938468 -0.058470039 -0.060647253 -389.23499 0 405700 -389.23499 -389.23499 -0.037179699 -0.074212497 0.0061616244 -0.043488224 -389.23499 0 405800 -389.23499 -389.23499 0.0039593437 0.023780894 -0.023533389 0.011630526 -389.23499 0 405900 -389.23499 -389.23499 -1.8272285e-05 -5.9116255e-06 -8.8599878e-06 -4.0045242e-05 -389.23499 0 406000 -389.23499 -389.23499 -2.9323938e-06 -3.2579142e-06 -2.7216867e-06 -2.8175804e-06 -389.23499 0 406100 -389.23499 -389.23499 1.5215347e-07 1.8451007e-07 1.2976288e-07 1.4218745e-07 -389.23499 0 406200 -389.23499 -389.23499 2.1829022e-11 1.2845178e-09 -2.030737e-09 8.1170621e-10 -389.23499 0 406224 -389.23499 -389.23499 -4.6623251e-09 -5.6347605e-09 -6.9557801e-10 -7.6566366e-09 -389.23499 0 Loop time of 1.06595 on 1 procs for 1150 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 = -389.22967945 -389.23498661 -389.23498661 Force two-norm initial, final = 0.841116 1.15152e-11 Force max component initial, final = 0.787289 9.10511e-12 Final line search alpha, max atom move = 1 9.10511e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86278 | 0.86278 | 0.86278 | 0.0 | 80.94 Neigh | 0.044593 | 0.044593 | 0.044593 | 0.0 | 4.18 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 4.78 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.12 Other | | 0.1062 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 406224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406224 -389.305 -389.305 -250.43415 -98.195073 -77.109737 -575.99763 -389.305 0 406300 -389.30903 -389.30903 -12.305212 -22.026521 -0.9666857 -13.922429 -389.30903 0 406400 -389.30914 -389.30914 -0.068299095 -0.03547456 -0.053076681 -0.11634604 -389.30914 0 406500 -389.30914 -389.30914 -0.26863153 -0.81960945 0.42703352 -0.41331866 -389.30914 0 406600 -389.30914 -389.30914 0.46056249 0.51255486 0.51733777 0.35179483 -389.30914 0 406700 -389.30914 -389.30914 -0.074648873 -0.066298709 -0.044711854 -0.11293606 -389.30914 0 406800 -389.30914 -389.30914 0.17385008 0.21377981 0.14947971 0.15829073 -389.30914 0 406900 -389.30914 -389.30914 -0.0060438514 0.088391058 -0.09011878 -0.016403832 -389.30914 0 407000 -389.30914 -389.30914 -0.036855264 -0.061138887 -0.043495909 -0.0059309965 -389.30914 0 407100 -389.30914 -389.30914 -0.0027521189 -0.0025181566 0.0038194826 -0.0095576827 -389.30914 0 407104 -389.30914 -389.30914 -0.0025273653 -0.012306038 -0.0050828814 0.0098068231 -389.30914 0 Loop time of 0.824973 on 1 procs for 880 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304996606 -389.309135999 -389.309135999 Force two-norm initial, final = 0.727254 2.79904e-05 Force max component initial, final = 0.684486 1.46168e-05 Final line search alpha, max atom move = 1 1.46168e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67339 | 0.67339 | 0.67339 | 0.0 | 81.63 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 4.70 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 3.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.12 Other | | 0.08077 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 407104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407104 -389.37114 -389.37114 -171.96131 -63.821823 -34.949518 -417.11259 -389.37114 0 407200 -389.37369 -389.37369 2.7168965 1.3260244 4.1105831 2.7140818 -389.37369 0 407300 -389.37372 -389.37372 2.7294111 1.5147658 3.3100452 3.3634224 -389.37372 0 407400 -389.37372 -389.37372 -0.16688449 -0.082429926 -0.26766357 -0.15055998 -389.37372 0 407500 -389.37372 -389.37372 0.0021079296 0.11549845 -0.317186 0.20801134 -389.37372 0 407600 -389.37372 -389.37372 -0.00042455929 0.00015505707 -0.000887693 -0.00054104192 -389.37372 0 407700 -389.37372 -389.37372 -0.0003560679 -0.0013178649 0.0018637248 -0.0016140636 -389.37372 0 407800 -389.37372 -389.37372 -5.1919963e-06 -5.0065016e-05 3.0781861e-05 3.7071665e-06 -389.37372 0 407900 -389.37372 -389.37372 2.4220724e-05 2.9093964e-05 2.0186578e-05 2.338163e-05 -389.37372 0 408000 -389.37372 -389.37372 2.7221294e-09 -2.7115549e-08 -9.9175162e-10 3.6273689e-08 -389.37372 0 408100 -389.37372 -389.37372 -3.3231081e-09 -4.7756436e-09 -2.6777539e-09 -2.5159269e-09 -389.37372 0 408103 -389.37372 -389.37372 -3.2266664e-10 -2.9098369e-09 1.394321e-09 5.4751603e-10 -389.37372 0 Loop time of 0.967637 on 1 procs for 999 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 = -389.371139656 -389.373717937 -389.373717937 Force two-norm initial, final = 0.529477 4.18079e-12 Force max component initial, final = 0.495478 3.45531e-12 Final line search alpha, max atom move = 1 3.45531e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78737 | 0.78737 | 0.78737 | 0.0 | 81.37 Neigh | 0.029197 | 0.029197 | 0.029197 | 0.0 | 3.02 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 2.63 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.11 Other | | 0.1244 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 408103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408103 -389.41788 -389.41788 -88.705058 -58.17368 17.267878 -225.20937 -389.41788 0 408200 -389.41907 -389.41907 1.9011937 1.3423895 2.5088546 1.852337 -389.41907 0 408300 -389.41908 -389.41908 -0.083762973 -0.18323612 -0.060492293 -0.0075605058 -389.41908 0 408400 -389.41908 -389.41908 -0.013360839 0.0077969338 0.037041124 -0.084920575 -389.41908 0 408500 -389.41908 -389.41908 -0.05617847 -0.083718976 -0.054373104 -0.030443332 -389.41908 0 408600 -389.41908 -389.41908 3.9424656e-05 -0.00015404802 6.2240827e-05 0.00021008116 -389.41908 0 408673 -389.41908 -389.41908 1.6673533e-05 -0.000286852 0.00013228061 0.00020459199 -389.41908 0 Loop time of 0.83565 on 1 procs for 570 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 = -389.417875328 -389.419075583 -389.419075583 Force two-norm initial, final = 0.302021 4.787e-07 Force max component initial, final = 0.26745 3.40594e-07 Final line search alpha, max atom move = 1 3.40594e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72807 | 0.72807 | 0.72807 | 0.0 | 87.13 Neigh | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 1.08 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 4.50 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.07 Other | | 0.06025 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 408673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408673 -389.43836 -389.43836 12.866873 -8.1193003 79.620978 -32.901058 -389.43836 0 408700 -389.43857 -389.43857 -2.003366 -6.0901114 -4.9721752 5.0521887 -389.43857 0 408800 -389.43858 -389.43858 0.12874751 0.14150942 0.12562541 0.11910771 -389.43858 0 408900 -389.43858 -389.43858 -0.11338769 -0.00084593046 -0.32081368 -0.018503465 -389.43858 0 409000 -389.43858 -389.43858 -0.022713599 0.043614284 -0.071082732 -0.040672351 -389.43858 0 409100 -389.43858 -389.43858 0.0015329585 0.00078624564 0.0018051372 0.0020074926 -389.43858 0 409200 -389.43858 -389.43858 -0.00065616271 -0.0017700202 -0.00085483981 0.00065637188 -389.43858 0 409300 -389.43858 -389.43858 -1.7168876e-05 -1.7833131e-05 -1.9590066e-05 -1.4083431e-05 -389.43858 0 409400 -389.43858 -389.43858 3.2065548e-07 2.5617033e-07 3.8692257e-07 3.1887354e-07 -389.43858 0 409488 -389.43858 -389.43858 4.9096984e-09 7.9490637e-09 3.6068502e-09 3.1731813e-09 -389.43858 0 Loop time of 1.21864 on 1 procs for 815 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438363176 -389.438583311 -389.438583311 Force two-norm initial, final = 0.115731 1.33522e-11 Force max component initial, final = 0.0945409 9.43833e-12 Final line search alpha, max atom move = 1 9.43833e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 88.94 Neigh | 0.011599 | 0.011599 | 0.011599 | 0.0 | 0.95 Comm | 0.035925 | 0.035925 | 0.035925 | 0.0 | 2.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.08634 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 409488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409488 -389.43153 -389.43153 46.865659 45.474847 95.691497 -0.56936775 -389.43153 0 409500 -389.43173 -389.43173 0.27907083 -3.6320075 0.99253827 3.4766818 -389.43173 0 409600 -389.43173 -389.43173 -0.024054971 -0.048938458 -0.02726318 0.0040367237 -389.43173 0 409700 -389.43173 -389.43173 0.0049549104 -0.00019201901 0.0042370111 0.010819739 -389.43173 0 409800 -389.43173 -389.43173 -0.00015943887 1.484358e-05 -0.00018320947 -0.00030995072 -389.43173 0 409838 -389.43173 -389.43173 0.00098551726 0.0010205468 0.0019661103 -3.0105253e-05 -389.43173 0 Loop time of 0.485905 on 1 procs for 350 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 = -389.431533566 -389.431733087 -389.431733087 Force two-norm initial, final = 0.138744 2.65437e-06 Force max component initial, final = 0.113619 2.33431e-06 Final line search alpha, max atom move = 1 2.33431e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.351 | 0.351 | 0.351 | 0.0 | 72.24 Neigh | 0.03195 | 0.03195 | 0.03195 | 0.0 | 6.58 Comm | 0.0079665 | 0.0079665 | 0.0079665 | 0.0 | 1.64 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.016052 | 0.016052 | 0.016052 | 0.0 | 3.30 Other | | 0.07885 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 409838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409838 -389.39106 -389.39106 118.67839 82.905395 68.786487 204.3433 -389.39106 0 409900 -389.39248 -389.39248 2.7932067 2.2324651 3.0726224 3.0745326 -389.39248 0 410000 -389.39249 -389.39249 -0.45260245 -0.97385677 0.08921505 -0.47316562 -389.39249 0 410100 -389.39249 -389.39249 -0.22223938 -0.46717397 0.071840747 -0.27138491 -389.39249 0 410200 -389.39249 -389.39249 0.86865554 0.71683539 0.97452107 0.91461016 -389.39249 0 410300 -389.39249 -389.39249 0.06524587 0.052446674 0.070842961 0.072447974 -389.39249 0 410400 -389.39249 -389.39249 0.0010161297 -0.0003428111 0.0021136328 0.0012775673 -389.39249 0 410500 -389.39249 -389.39249 5.6431456e-05 0.00052123703 -8.2213888e-05 -0.00026972878 -389.39249 0 410600 -389.39249 -389.39249 3.4304612e-05 3.5669393e-05 3.7219394e-05 3.002505e-05 -389.39249 0 410700 -389.39249 -389.39249 -1.6594558e-08 -1.5697703e-08 -1.7083866e-08 -1.7002106e-08 -389.39249 0 410712 -389.39249 -389.39249 2.0951317e-08 3.1999857e-08 -1.022484e-08 4.1078935e-08 -389.39249 0 Loop time of 1.28992 on 1 procs for 874 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 = -389.391055801 -389.392488634 -389.392488634 Force two-norm initial, final = 0.315117 6.40359e-11 Force max component initial, final = 0.24264 4.87784e-11 Final line search alpha, max atom move = 1 4.87784e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 84.86 Neigh | 0.045148 | 0.045148 | 0.045148 | 0.0 | 3.50 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 1.67 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.07 Other | | 0.1275 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 410712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410712 -389.31979 -389.31979 229.7571 171.2299 65.349138 452.69225 -389.31979 0 410800 -389.32329 -389.32329 9.5546162 37.066004 -11.631359 3.2292043 -389.32329 0 410900 -389.32331 -389.32331 -0.01123212 0.19658222 0.22030756 -0.45058614 -389.32331 0 411000 -389.32331 -389.32331 0.6259849 0.40931975 0.66193012 0.80670484 -389.32331 0 411100 -389.32331 -389.32331 0.0060362201 -0.010313698 0.028514654 -9.2296159e-05 -389.32331 0 411200 -389.32331 -389.32331 -0.011823935 -0.011759164 -0.012910169 -0.010802471 -389.32331 0 411300 -389.32331 -389.32331 -3.2570341e-06 -0.00023996879 -1.9941957e-05 0.00025013965 -389.32331 0 411400 -389.32331 -389.32331 4.2699061e-07 4.0566489e-06 2.6853907e-06 -5.4610677e-06 -389.32331 0 411500 -389.32331 -389.32331 3.0775875e-08 -1.9320649e-08 3.6242153e-08 7.5406122e-08 -389.32331 0 411597 -389.32331 -389.32331 -1.1272444e-09 4.8527921e-12 -1.0201057e-09 -2.3664802e-09 -389.32331 0 Loop time of 1.25836 on 1 procs for 885 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319793706 -389.323308019 -389.323308019 Force two-norm initial, final = 0.626257 4.7729e-12 Force max component initial, final = 0.537603 2.81026e-12 Final line search alpha, max atom move = 1 2.81026e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 81.58 Neigh | 0.052566 | 0.052566 | 0.052566 | 0.0 | 4.18 Comm | 0.032078 | 0.032078 | 0.032078 | 0.0 | 2.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.07 Other | | 0.1462 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 411597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411597 -389.22533 -389.22533 283.0973 153.38133 83.657405 612.25317 -389.22533 0 411600 -389.22603 -389.22603 527.84238 516.35856 486.05514 581.11344 -389.22603 0 411700 -389.2307 -389.2307 9.9650057 0.97113418 14.775983 14.1479 -389.2307 0 411800 -389.23072 -389.23072 -0.37479125 -1.037157 -0.48326368 0.39604688 -389.23072 0 411900 -389.23072 -389.23072 -0.64156534 -0.20641963 -0.50948427 -1.2087921 -389.23072 0 412000 -389.23072 -389.23072 -0.29533907 -0.17446325 -0.40817863 -0.30337533 -389.23072 0 412100 -389.23072 -389.23072 -0.084437612 0.17222075 -0.22566888 -0.1998647 -389.23072 0 412200 -389.23072 -389.23072 -0.07127658 -0.044066941 -0.099319719 -0.070443081 -389.23072 0 412300 -389.23072 -389.23072 -0.0029318271 -0.0077478987 0.0028582699 -0.0039058525 -389.23072 0 412400 -389.23072 -389.23072 -0.0012917421 -0.0029685131 -0.00058245127 -0.00032426195 -389.23072 0 412500 -389.23072 -389.23072 -3.6656249e-07 -1.4760627e-06 1.3177204e-06 -9.4134518e-07 -389.23072 0 412600 -389.23072 -389.23072 1.5879366e-08 2.1108103e-08 7.5416681e-09 1.8988326e-08 -389.23072 0 412700 -389.23072 -389.23072 -2.0130907e-09 -1.7962954e-09 -1.7624266e-09 -2.48055e-09 -389.23072 0 412750 -389.23072 -389.23072 -1.5915435e-09 -1.7166877e-09 -1.4778704e-09 -1.5800724e-09 -389.23072 0 Loop time of 1.21391 on 1 procs for 1153 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225331608 -389.230719931 -389.230719931 Force two-norm initial, final = 0.807953 4.07617e-12 Force max component initial, final = 0.727277 2.04006e-12 Final line search alpha, max atom move = 1 2.04006e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94059 | 0.94059 | 0.94059 | 0.0 | 77.48 Neigh | 0.052905 | 0.052905 | 0.052905 | 0.0 | 4.36 Comm | 0.054392 | 0.054392 | 0.054392 | 0.0 | 4.48 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.1646 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 412750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412750 -389.11925 -389.11925 247.8619 43.914473 22.114212 677.55703 -389.11925 0 412800 -389.12522 -389.12522 1.2743959 0.15770345 -1.2227634 4.8882478 -389.12522 0 412900 -389.12542 -389.12542 -14.678182 -7.7183092 -20.695852 -15.620384 -389.12542 0 413000 -389.12544 -389.12544 0.23101876 -0.28433843 0.37471735 0.60267736 -389.12544 0 413100 -389.12544 -389.12544 0.030024857 -0.22145669 0.13666602 0.17486524 -389.12544 0 413200 -389.12544 -389.12544 0.0046413923 0.0064570941 0.0044453521 0.0030217307 -389.12544 0 413300 -389.12544 -389.12544 -0.0013521337 -0.0016545308 -0.0046714012 0.002269531 -389.12544 0 413400 -389.12544 -389.12544 0.00019965317 0.00020976819 0.00020553171 0.0001836596 -389.12544 0 413500 -389.12544 -389.12544 1.3277425e-08 2.0192614e-06 -2.9576668e-06 9.7823775e-07 -389.12544 0 413600 -389.12544 -389.12544 -3.6567474e-08 8.7522665e-09 3.5426732e-10 -1.1880896e-07 -389.12544 0 413658 -389.12544 -389.12544 -1.4780358e-08 2.7838996e-09 -2.6732595e-08 -2.0392378e-08 -389.12544 0 Loop time of 0.857266 on 1 procs for 908 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 = -389.119254685 -389.125442924 -389.125442924 Force two-norm initial, final = 0.858644 4.10581e-11 Force max component initial, final = 0.805127 3.17789e-11 Final line search alpha, max atom move = 1 3.17789e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67354 | 0.67354 | 0.67354 | 0.0 | 78.57 Neigh | 0.061133 | 0.061133 | 0.061133 | 0.0 | 7.13 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.40 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.11 Other | | 0.09233 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 115 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413658 -389.01197 -389.01197 287.10984 81.809836 51.822953 727.69674 -389.01197 0 413700 -389.01858 -389.01858 -16.01048 -17.55389 -15.701014 -14.776536 -389.01858 0 413800 -389.01879 -389.01879 -2.096205 -2.3832721 -2.6970056 -1.2083373 -389.01879 0 413900 -389.01881 -389.01881 -0.013771432 0.043182219 0.0085339683 -0.093030482 -389.01881 0 414000 -389.01881 -389.01881 0.0054420837 0.055999633 -0.12332511 0.083651724 -389.01881 0 414100 -389.01881 -389.01881 -0.00051054166 0.0010963598 -0.0020327683 -0.00059521644 -389.01881 0 414200 -389.01881 -389.01881 -5.0121621e-06 1.9598709e-08 -9.3081417e-06 -5.7479433e-06 -389.01881 0 414300 -389.01881 -389.01881 -1.5621809e-09 2.2737474e-08 -2.0339997e-08 -7.0840198e-09 -389.01881 0 414359 -389.01881 -389.01881 -7.0682053e-10 -9.7097385e-09 -4.2623446e-10 8.0155113e-09 -389.01881 0 Loop time of 0.718426 on 1 procs for 701 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 = -389.01197137 -389.018808781 -389.018808781 Force two-norm initial, final = 0.920113 1.95227e-11 Force max component initial, final = 0.865021 1.1549e-11 Final line search alpha, max atom move = 1 1.1549e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59723 | 0.59723 | 0.59723 | 0.0 | 83.13 Neigh | 0.034264 | 0.034264 | 0.034264 | 0.0 | 4.77 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 2.57 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06755 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 414359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414359 -388.91378 -388.91378 367.145 216.40167 105.9758 779.05751 -388.91378 0 414400 -388.92105 -388.92105 -146.29657 -148.71027 -201.21315 -88.966305 -388.92105 0 414500 -388.92186 -388.92186 7.1265684 11.504602 4.1675677 5.7075357 -388.92186 0 414600 -388.92186 -388.92186 -0.11470173 -0.094229715 -0.16112379 -0.08875167 -388.92186 0 414700 -388.92186 -388.92186 -0.2039997 -0.15279924 -0.3514685 -0.10773135 -388.92186 0 414800 -388.92186 -388.92186 -0.0044347892 -0.0037211508 -0.004198481 -0.0053847357 -388.92186 0 414900 -388.92186 -388.92186 -0.0001264159 -0.00013334678 -0.00016495208 -8.0948822e-05 -388.92186 0 415000 -388.92186 -388.92186 -0.0001508408 -0.00021697626 -0.00022465122 -1.0894919e-05 -388.92186 0 415100 -388.92186 -388.92186 -9.9138407e-06 -2.6147688e-05 -1.4084721e-06 -2.1853619e-06 -388.92186 0 415181 -388.92186 -388.92186 6.4848431e-10 -6.0482562e-08 -2.1857185e-07 2.8099986e-07 -388.92186 0 Loop time of 0.882505 on 1 procs for 822 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913775603 -388.921862497 -388.921862497 Force two-norm initial, final = 1.01185 4.30718e-10 Force max component initial, final = 0.926521 3.34154e-10 Final line search alpha, max atom move = 1 3.34154e-10 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6814 | 0.6814 | 0.6814 | 0.0 | 77.21 Neigh | 0.097937 | 0.097937 | 0.097937 | 0.0 | 11.10 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 3.54 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.07095 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 106 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 : 415181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415181 -388.8369 -388.8369 396.14352 280.0633 133.82169 774.54556 -388.8369 0 415200 -388.84363 -388.84363 -204.28702 -192.81053 -198.31767 -221.73287 -388.84363 0 415300 -388.84587 -388.84587 -2.0376431 -5.3148935 -6.2103063 5.4122706 -388.84587 0 415400 -388.84597 -388.84597 7.5388179 10.364842 8.5897738 3.6618376 -388.84597 0 415500 -388.84597 -388.84597 -1.0739062 -2.2443746 -0.72900289 -0.24834106 -388.84597 0 415600 -388.84597 -388.84597 -0.87979686 -0.54408205 -1.1392625 -0.956046 -388.84597 0 415700 -388.84597 -388.84597 -0.055128317 -0.066857263 -0.04633167 -0.052196019 -388.84597 0 415800 -388.84597 -388.84597 -0.04621358 -0.16672325 -0.01442832 0.042510826 -388.84597 0 415900 -388.84597 -388.84597 0.0064658893 0.017074493 -0.011708574 0.014031749 -388.84597 0 416000 -388.84597 -388.84597 0.00843849 0.0087245768 0.0087995919 0.0077913014 -388.84597 0 416030 -388.84597 -388.84597 0.014783572 0.013460235 0.016268306 0.014622175 -388.84597 0 Loop time of 0.903835 on 1 procs for 849 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 = -388.836900575 -388.845969584 -388.845969584 Force two-norm initial, final = 1.02755 3.09442e-05 Force max component initial, final = 0.921822 1.93828e-05 Final line search alpha, max atom move = 1 1.93828e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75658 | 0.75658 | 0.75658 | 0.0 | 83.71 Neigh | 0.053994 | 0.053994 | 0.053994 | 0.0 | 5.97 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 2.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.06637 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416030 -388.78186 -388.78186 218.36397 136.69913 59.476136 458.91663 -388.78186 0 416100 -388.78563 -388.78563 -21.123085 -27.018689 -17.754002 -18.596564 -388.78563 0 416200 -388.78568 -388.78568 -0.41509846 -0.48393675 -0.32643556 -0.43492308 -388.78568 0 416300 -388.78568 -388.78568 0.12391216 0.1320191 0.11191035 0.12780704 -388.78568 0 416400 -388.78568 -388.78568 -0.11197053 -0.085633297 -0.095551106 -0.15472719 -388.78568 0 416500 -388.78568 -388.78568 0.0019633715 0.0019434594 0.0020697714 0.0018768835 -388.78568 0 416600 -388.78568 -388.78568 0.00042903101 0.00034948985 0.00068519402 0.00025240915 -388.78568 0 416700 -388.78568 -388.78568 4.5624516e-07 4.1088609e-07 3.3804811e-06 -2.4226317e-06 -388.78568 0 416732 -388.78568 -388.78568 -3.836503e-07 -2.7908541e-07 -6.7571131e-07 -1.961542e-07 -388.78568 0 Loop time of 0.661269 on 1 procs for 702 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 = -388.781863103 -388.785682644 -388.785682644 Force two-norm initial, final = 0.604297 1.60734e-09 Force max component initial, final = 0.546681 8.05391e-10 Final line search alpha, max atom move = 1 8.05391e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50269 | 0.50269 | 0.50269 | 0.0 | 76.02 Neigh | 0.059508 | 0.059508 | 0.059508 | 0.0 | 9.00 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 2.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.08035 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416732 -388.73452 -388.73452 195.98105 155.30165 62.109533 370.53197 -388.73452 0 416800 -388.73742 -388.73742 -5.3243276 -5.1521094 -5.8400005 -4.980873 -388.73742 0 416900 -388.73752 -388.73752 -1.6475247 -3.3360866 -3.7745255 2.1680379 -388.73752 0 417000 -388.73752 -388.73752 0.29322743 0.87847986 -0.41948659 0.42068903 -388.73752 0 417100 -388.73752 -388.73752 0.00019554348 -0.00099660841 0.020252522 -0.018669284 -388.73752 0 417200 -388.73752 -388.73752 0.0051844822 -0.0015794902 0.021045602 -0.0039126652 -388.73752 0 417300 -388.73752 -388.73752 -6.3451228e-06 -0.0008078639 0.0002596032 0.00052922533 -388.73752 0 417400 -388.73752 -388.73752 1.1233007e-06 4.0570816e-06 3.4838689e-07 -1.0355664e-06 -388.73752 0 417500 -388.73752 -388.73752 5.1184862e-08 4.7930723e-08 5.1723032e-08 5.3900831e-08 -388.73752 0 417576 -388.73752 -388.73752 7.5463307e-10 1.8701875e-09 -1.0997472e-08 1.1391184e-08 -388.73752 0 Loop time of 0.763602 on 1 procs for 844 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 = -388.734520183 -388.737518194 -388.737518194 Force two-norm initial, final = 0.508497 2.26885e-11 Force max component initial, final = 0.441593 1.35753e-11 Final line search alpha, max atom move = 1 1.35753e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59237 | 0.59237 | 0.59237 | 0.0 | 77.58 Neigh | 0.05613 | 0.05613 | 0.05613 | 0.0 | 7.35 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.95 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.09159 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 417576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417576 -388.7017 -388.7017 217.76865 272.07346 69.386858 311.84564 -388.7017 0 417600 -388.70389 -388.70389 11.34835 26.797108 2.6493999 4.5985432 -388.70389 0 417700 -388.70438 -388.70438 -0.48263218 -0.41318961 -0.085190843 -0.9495161 -388.70438 0 417800 -388.70438 -388.70438 0.2951915 0.37907125 0.46878836 0.037714883 -388.70438 0 417900 -388.70438 -388.70438 0.14450481 0.090368163 0.2545619 0.088584361 -388.70438 0 418000 -388.70438 -388.70438 -0.00092147033 0.021401118 -0.0010552415 -0.023110287 -388.70438 0 418067 -388.70438 -388.70438 -0.001191775 0.00022232615 0.0018768246 -0.0056744757 -388.70438 0 Loop time of 0.507698 on 1 procs for 491 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 = -388.701700752 -388.704381925 -388.704381925 Force two-norm initial, final = 0.516924 7.37269e-06 Force max component initial, final = 0.37182 6.76616e-06 Final line search alpha, max atom move = 1 6.76616e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42823 | 0.42823 | 0.42823 | 0.0 | 84.35 Neigh | 0.025397 | 0.025397 | 0.025397 | 0.0 | 5.00 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 2.53 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.04065 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 418067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418067 -388.6864 -388.6864 202.0449 352.59312 50.153557 203.38801 -388.6864 0 418100 -388.68781 -388.68781 -6.8096921 -11.813999 -9.0454946 0.43041765 -388.68781 0 418200 -388.6881 -388.6881 0.77834889 2.5039428 1.3626271 -1.5315232 -388.6881 0 418300 -388.68811 -388.68811 -1.0084678 -1.5857388 0.37957054 -1.8192351 -388.68811 0 418400 -388.68811 -388.68811 -0.38360291 0.82613241 -0.29907249 -1.6778686 -388.68811 0 418500 -388.68811 -388.68811 0.12018249 0.14029956 -0.074646692 0.2948946 -388.68811 0 418600 -388.68811 -388.68811 0.046638008 0.060099528 0.052038491 0.027776005 -388.68811 0 418700 -388.68811 -388.68811 0.026725101 0.0081422269 0.040265871 0.031767206 -388.68811 0 418800 -388.68811 -388.68811 -0.00035800282 -0.000368071 -0.00040070944 -0.00030522803 -388.68811 0 418900 -388.68811 -388.68811 5.8631571e-09 1.1749715e-08 -8.0606011e-07 8.1189986e-07 -388.68811 0 419000 -388.68811 -388.68811 3.2526148e-08 -3.9151575e-08 7.9532963e-08 5.7197056e-08 -388.68811 0 419100 -388.68811 -388.68811 -4.9959732e-09 -2.9820785e-08 -2.416717e-09 1.7249582e-08 -388.68811 0 419200 -388.68811 -388.68811 -8.8879928e-09 -8.1913478e-09 -1.0288662e-08 -8.1839692e-09 -388.68811 0 419287 -388.68811 -388.68811 -1.0292973e-09 1.4755594e-09 -2.2076929e-09 -2.3557584e-09 -388.68811 0 Loop time of 1.35512 on 1 procs for 1220 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 = -388.686398001 -388.688109478 -388.688109478 Force two-norm initial, final = 0.497188 4.68923e-12 Force max component initial, final = 0.420633 2.81059e-12 Final line search alpha, max atom move = 1 2.81059e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 83.95 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 2.16 Comm | 0.063396 | 0.063396 | 0.063396 | 0.0 | 4.68 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.10 Other | | 0.1233 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 419287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419287 -388.68239 -388.68239 20.173305 34.511979 6.009436 19.998499 -388.68239 0 419300 -388.68243 -388.68243 -4.292 -19.980912 -13.662719 20.767631 -388.68243 0 419400 -388.68246 -388.68246 -0.49803076 -1.2529963 -0.46796623 0.22687028 -388.68246 0 419500 -388.68246 -388.68246 0.10321637 0.086245229 0.1312968 0.092107068 -388.68246 0 419600 -388.68246 -388.68246 0.03329878 0.035024664 0.091209471 -0.026337795 -388.68246 0 419700 -388.68246 -388.68246 0.015530584 0.017125641 0.016133723 0.013332388 -388.68246 0 419800 -388.68246 -388.68246 5.8118184e-05 6.3080821e-05 6.4530225e-05 4.6743505e-05 -388.68246 0 419900 -388.68246 -388.68246 3.5685085e-08 1.9253956e-07 -1.3998163e-07 5.4497327e-08 -388.68246 0 420000 -388.68246 -388.68246 2.0135091e-07 1.6173486e-07 2.0229616e-07 2.4002171e-07 -388.68246 0 420020 -388.68246 -388.68246 -3.3352355e-09 -1.2335704e-08 1.7275567e-08 -1.4945569e-08 -388.68246 0 Loop time of 0.917554 on 1 procs for 733 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 = -388.682388876 -388.682458219 -388.682458219 Force two-norm initial, final = 0.0517974 3.30251e-11 Force max component initial, final = 0.0411941 2.06229e-11 Final line search alpha, max atom move = 1 2.06229e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70827 | 0.70827 | 0.70827 | 0.0 | 77.19 Neigh | 0.0043216 | 0.0043216 | 0.0043216 | 0.0 | 0.47 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 3.00 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.1766 | | | 19.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 420020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420020 -388.68433 -388.68433 -51.689374 -27.333966 -46.433403 -81.300751 -388.68433 0 420100 -388.6845 -388.6845 -1.3475399 -1.644481 -3.5126057 1.114467 -388.6845 0 420200 -388.68451 -388.68451 0.0047996948 0.49792948 -0.46165677 -0.021873627 -388.68451 0 420300 -388.68451 -388.68451 -0.00097674358 0.02212726 -0.059013244 0.033955753 -388.68451 0 420400 -388.68451 -388.68451 0.2041889 0.2091556 0.21250374 0.19090736 -388.68451 0 420500 -388.68451 -388.68451 -0.0045834238 -0.0043375342 -0.0049288841 -0.004483853 -388.68451 0 420600 -388.68451 -388.68451 0.0019274501 0.0018677117 0.0021377713 0.0017768672 -388.68451 0 420700 -388.68451 -388.68451 -0.00033537565 -0.00032979182 -0.00042775029 -0.00024858484 -388.68451 0 420800 -388.68451 -388.68451 -3.9336416e-07 -4.6767998e-07 4.5287815e-08 -7.5770031e-07 -388.68451 0 420900 -388.68451 -388.68451 -1.0949519e-08 -1.0889584e-08 -1.2358018e-08 -9.600953e-09 -388.68451 0 420935 -388.68451 -388.68451 -3.4310348e-09 -2.6261837e-09 -4.4328691e-09 -3.2340516e-09 -388.68451 0 Loop time of 1.21148 on 1 procs for 915 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 = -388.684327639 -388.684512169 -388.684512169 Force two-norm initial, final = 0.118182 1.47362e-11 Force max component initial, final = 0.0970511 5.29058e-12 Final line search alpha, max atom move = 1 5.29058e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 84.31 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 1.12 Comm | 0.036121 | 0.036121 | 0.036121 | 0.0 | 2.98 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.1393 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 420935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420935 -388.69573 -388.69573 -211.97189 -293.36424 -90.696506 -251.85492 -388.69573 0 421000 -388.69777 -388.69777 -6.13161 -49.576064 8.5738121 22.607422 -388.69777 0 421100 -388.69795 -388.69795 -0.41678949 -0.58262168 0.24974451 -0.9174913 -388.69795 0 421200 -388.69796 -388.69796 -0.12555326 -0.0671707 0.055108284 -0.36459737 -388.69796 0 421300 -388.69796 -388.69796 -0.078465179 0.0070248354 -0.46405064 0.22163026 -388.69796 0 421400 -388.69796 -388.69796 -0.027214113 -0.022235265 -0.041895197 -0.017511876 -388.69796 0 421500 -388.69796 -388.69796 -0.032074272 -0.1037514 0.00016151276 0.0073670709 -388.69796 0 421600 -388.69796 -388.69796 -0.013880228 -0.018637216 -0.015514428 -0.0074890407 -388.69796 0 421700 -388.69796 -388.69796 -0.0003006999 -0.00019415873 -0.00028907281 -0.00041886815 -388.69796 0 421800 -388.69796 -388.69796 -5.830023e-06 -1.8274587e-06 -3.9341833e-06 -1.1728427e-05 -388.69796 0 421850 -388.69796 -388.69796 -1.7891248e-07 -2.7029769e-07 7.6623454e-07 -1.0326743e-06 -388.69796 0 Loop time of 0.866713 on 1 procs for 915 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 = -388.695725429 -388.697957408 -388.697957408 Force two-norm initial, final = 0.481053 1.76467e-09 Force max component initial, final = 0.350133 1.23248e-09 Final line search alpha, max atom move = 1 1.23248e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65028 | 0.65028 | 0.65028 | 0.0 | 75.03 Neigh | 0.087053 | 0.087053 | 0.087053 | 0.0 | 10.04 Comm | 0.030015 | 0.030015 | 0.030015 | 0.0 | 3.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.0983 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 421850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421850 -388.72674 -388.72674 -242.06346 -291.06195 -98.981427 -336.14701 -388.72674 0 421900 -388.72951 -388.72951 -51.417162 -66.451132 -24.965387 -62.834967 -388.72951 0 422000 -388.72979 -388.72979 5.0810936 4.1595322 5.5775771 5.5061714 -388.72979 0 422100 -388.72981 -388.72981 0.076871737 0.14573693 0.39688748 -0.3120092 -388.72981 0 422200 -388.72981 -388.72981 -0.16551902 -0.027359574 -0.20394293 -0.26525456 -388.72981 0 422300 -388.72981 -388.72981 -0.024121872 -0.0099067723 -0.03751771 -0.024941135 -388.72981 0 422400 -388.72981 -388.72981 -0.034876525 -0.096507768 -0.0017867051 -0.0063351025 -388.72981 0 422500 -388.72981 -388.72981 -0.036973755 -0.017913336 -0.048644485 -0.044363446 -388.72981 0 422600 -388.72981 -388.72981 0.00047405405 1.7339729e-05 0.0017392705 -0.00033444806 -388.72981 0 422700 -388.72981 -388.72981 9.2963919e-05 0.00011556643 0.00012050772 4.2817602e-05 -388.72981 0 422800 -388.72981 -388.72981 -1.5847653e-07 2.5369699e-08 9.2086864e-07 -1.4216679e-06 -388.72981 0 422838 -388.72981 -388.72981 -1.1488295e-08 -1.2817141e-08 -1.1179489e-08 -1.0468256e-08 -388.72981 0 Loop time of 0.726857 on 1 procs for 988 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 = -388.726735341 -388.729809594 -388.729809594 Force two-norm initial, final = 0.556887 2.83596e-11 Force max component initial, final = 0.400946 1.52822e-11 Final line search alpha, max atom move = 1 1.52822e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 80.92 Neigh | 0.040058 | 0.040058 | 0.040058 | 0.0 | 5.51 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 3.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.12 Other | | 0.07516 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 129 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422838 -388.77455 -388.77455 -206.16605 -162.07803 -85.695859 -370.72425 -388.77455 0 422900 -388.77755 -388.77755 -19.494665 -3.3356592 -36.23945 -18.908885 -388.77755 0 423000 -388.77766 -388.77766 5.4875405 8.3026122 5.0391552 3.1208541 -388.77766 0 423100 -388.77766 -388.77766 -0.56062279 -2.0232998 -0.3304059 0.6718374 -388.77766 0 423200 -388.77766 -388.77766 0.060489262 0.093847014 0.069849192 0.017771581 -388.77766 0 423300 -388.77766 -388.77766 0.00036991312 -0.0039735771 0.00085748833 0.0042258281 -388.77766 0 423400 -388.77766 -388.77766 0.0045072811 0.00513111 0.0041376904 0.0042530428 -388.77766 0 423462 -388.77766 -388.77766 4.4277739e-06 4.0160834e-05 -6.6550058e-06 -2.0222507e-05 -388.77766 0 Loop time of 0.787984 on 1 procs for 624 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774552406 -388.777664546 -388.777664546 Force two-norm initial, final = 0.514017 5.89414e-08 Force max component initial, final = 0.441935 4.78563e-08 Final line search alpha, max atom move = 1 4.78563e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.672 | 0.672 | 0.672 | 0.0 | 85.28 Neigh | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.92 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 1.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.07816 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 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 : 423462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423462 -388.83455 -388.83455 -202.09354 -119.69928 -74.089593 -412.49176 -388.83455 0 423500 -388.83781 -388.83781 -56.507892 -64.25634 -15.801218 -89.466118 -388.83781 0 423600 -388.83811 -388.83811 3.4779576 3.0302773 5.8339185 1.569677 -388.83811 0 423700 -388.83811 -388.83811 0.052265286 0.44190158 -0.56216296 0.27705724 -388.83811 0 423800 -388.83811 -388.83811 -0.0090984473 -0.011120775 -0.0026578684 -0.013516699 -388.83811 0 423900 -388.83811 -388.83811 -0.0002439399 -0.00036895085 -0.00018448104 -0.00017838782 -388.83811 0 424000 -388.83811 -388.83811 -9.2778957e-08 4.1637908e-07 -4.4088733e-07 -2.5382863e-07 -388.83811 0 424100 -388.83811 -388.83811 1.7901977e-08 1.6089696e-08 2.5796634e-08 1.1819601e-08 -388.83811 0 424105 -388.83811 -388.83811 -9.0994051e-09 -5.1245199e-08 -6.5529579e-08 8.9476563e-08 -388.83811 0 Loop time of 0.891741 on 1 procs for 643 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 = -388.834554772 -388.838110306 -388.838110306 Force two-norm initial, final = 0.545999 1.46657e-10 Force max component initial, final = 0.491503 1.06622e-10 Final line search alpha, max atom move = 1 1.06622e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69238 | 0.69238 | 0.69238 | 0.0 | 77.64 Neigh | 0.045882 | 0.045882 | 0.045882 | 0.0 | 5.15 Comm | 0.042 | 0.042 | 0.042 | 0.0 | 4.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.1107 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 424105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424105 -388.90571 -388.90571 -253.2095 -185.58738 -84.86615 -489.17498 -388.90571 0 424200 -388.91038 -388.91038 -4.869241 17.746595 -25.744011 -6.6103077 -388.91038 0 424300 -388.91046 -388.91046 -0.33525875 -0.76085615 -1.4715629 1.2266428 -388.91046 0 424400 -388.91047 -388.91047 -0.22235214 -1.5518152 0.49491134 0.38984744 -388.91047 0 424500 -388.91047 -388.91047 -0.081554095 -0.29530948 -0.21967911 0.27032631 -388.91047 0 424600 -388.91047 -388.91047 -0.037468737 -0.035566704 -0.042204087 -0.034635421 -388.91047 0 424700 -388.91047 -388.91047 -0.055801808 -0.078390229 -0.052701712 -0.036313483 -388.91047 0 424800 -388.91047 -388.91047 -0.0009287422 -0.00034577164 8.0682166e-05 -0.0025211371 -388.91047 0 424900 -388.91047 -388.91047 -6.1244017e-05 -2.5034338e-05 -6.0894421e-06 -0.00015260827 -388.91047 0 424967 -388.91047 -388.91047 4.5900294e-08 7.9644656e-07 -1.5666618e-06 9.079161e-07 -388.91047 0 Loop time of 1.16612 on 1 procs for 862 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905707974 -388.910465583 -388.910465583 Force two-norm initial, final = 0.663262 2.40242e-09 Force max component initial, final = 0.582629 1.86486e-09 Final line search alpha, max atom move = 1 1.86486e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87579 | 0.87579 | 0.87579 | 0.0 | 75.10 Neigh | 0.041476 | 0.041476 | 0.041476 | 0.0 | 3.56 Comm | 0.072258 | 0.072258 | 0.072258 | 0.0 | 6.20 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1756 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 424967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424967 -388.99237 -388.99237 -296.99599 -256.01697 -90.239085 -544.73191 -388.99237 0 425000 -388.99763 -388.99763 22.430995 15.963096 33.315222 18.014667 -388.99763 0 425100 -388.99801 -388.99801 -2.0751972 -7.9805515 -3.5745348 5.3294946 -388.99801 0 425200 -388.99802 -388.99802 0.009024463 0.066799501 -0.017083454 -0.022642657 -388.99802 0 425300 -388.99802 -388.99802 -0.00027900822 0.0034756377 -0.13153192 0.12721926 -388.99802 0 425339 -388.99802 -388.99802 0.0044511643 0.004993499 0.002001738 0.0063582559 -388.99802 0 Loop time of 0.539748 on 1 procs for 372 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 = -388.992366065 -388.99802132 -388.99802132 Force two-norm initial, final = 0.761054 2.06827e-05 Force max component initial, final = 0.648473 7.56884e-06 Final line search alpha, max atom move = 1 7.56884e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39501 | 0.39501 | 0.39501 | 0.0 | 73.18 Neigh | 0.061884 | 0.061884 | 0.061884 | 0.0 | 11.47 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 4.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.07 Other | | 0.0594 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 425339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425339 -389.09247 -389.09247 -345.40526 -185.24129 -43.265399 -807.70908 -389.09247 0 425400 -389.1008 -389.1008 -20.061166 1.0680898 -26.353667 -34.897921 -389.1008 0 425500 -389.10129 -389.10129 -0.73396188 -0.037982247 -1.4752493 -0.68865405 -389.10129 0 425600 -389.1013 -389.1013 0.50349195 -0.64448897 1.2853995 0.86956533 -389.1013 0 425700 -389.1013 -389.1013 2.4425914 2.9690634 1.9155864 2.4431244 -389.1013 0 425800 -389.1013 -389.1013 0.14065326 0.16680639 0.19486153 0.060291859 -389.1013 0 425900 -389.1013 -389.1013 0.23050073 0.13230985 0.27947876 0.27971357 -389.1013 0 426000 -389.1013 -389.1013 0.15322546 0.051834217 0.17089661 0.23694555 -389.1013 0 426100 -389.1013 -389.1013 -0.042446963 -0.040723278 -0.044200061 -0.042417549 -389.1013 0 426200 -389.1013 -389.1013 -0.00082609793 -0.0005439887 -0.0027008677 0.0007665626 -389.1013 0 426240 -389.1013 -389.1013 -0.00044650264 6.0858829e-05 -0.00041197719 -0.00098838956 -389.1013 0 Loop time of 1.19576 on 1 procs for 901 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 = -389.092465639 -389.101303878 -389.101303878 Force two-norm initial, final = 1.02046 8.29444e-06 Force max component initial, final = 0.960976 1.96581e-06 Final line search alpha, max atom move = 1 1.96581e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 84.92 Neigh | 0.045556 | 0.045556 | 0.045556 | 0.0 | 3.81 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 1.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.1127 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 426240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426240 -389.2043 -389.2043 -290.66082 -94.203069 -42.720584 -735.05882 -389.2043 0 426300 -389.21133 -389.21133 13.997756 41.094418 -18.836186 19.735038 -389.21133 0 426400 -389.21152 -389.21152 -0.083791091 -0.1107512 1.4449021 -1.5855242 -389.21152 0 426500 -389.21152 -389.21152 0.062990567 0.061535591 0.065917504 0.061518606 -389.21152 0 426600 -389.21152 -389.21152 -0.028308683 -0.012863676 -0.034779177 -0.037283196 -389.21152 0 426700 -389.21152 -389.21152 0.00012620701 -0.0015604872 0.0024860202 -0.00054691196 -389.21152 0 426800 -389.21152 -389.21152 4.2860367e-06 2.912828e-05 -1.8090049e-05 1.8198796e-06 -389.21152 0 426900 -389.21152 -389.21152 1.1834034e-06 1.3042037e-06 1.0798498e-06 1.1661568e-06 -389.21152 0 427000 -389.21152 -389.21152 4.2824891e-09 -3.7297616e-10 4.1114932e-09 9.1089503e-09 -389.21152 0 427053 -389.21152 -389.21152 -5.2940514e-09 -7.0819955e-09 -3.6504631e-09 -5.1496955e-09 -389.21152 0 Loop time of 0.700872 on 1 procs for 813 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 = -389.204304275 -389.211519573 -389.211519573 Force two-norm initial, final = 0.921728 1.34254e-11 Force max component initial, final = 0.873938 8.41483e-12 Final line search alpha, max atom move = 1 8.41483e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 70.15 Neigh | 0.046832 | 0.046832 | 0.046832 | 0.0 | 6.68 Comm | 0.033787 | 0.033787 | 0.033787 | 0.0 | 4.82 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.1277 | | | 18.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 427053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427053 -389.30913 -389.30913 -299.67815 -147.25176 -102.50061 -649.28207 -389.30913 0 427100 -389.31493 -389.31493 13.815465 46.973175 -4.9189067 -0.60787258 -389.31493 0 427200 -389.31515 -389.31515 7.3017388 5.2173578 10.942289 5.7455695 -389.31515 0 427300 -389.31517 -389.31517 -1.7476684 -2.3784325 -1.4281947 -1.436378 -389.31517 0 427400 -389.31517 -389.31517 0.33856748 1.9584507 -0.18976422 -0.75298403 -389.31517 0 427500 -389.31517 -389.31517 0.19277517 0.49902346 0.10961603 -0.030313982 -389.31517 0 427600 -389.31517 -389.31517 0.012340329 0.019280878 -0.0050079202 0.022748028 -389.31517 0 427700 -389.31517 -389.31517 0.071562762 0.11403015 0.015632217 0.08502592 -389.31517 0 427800 -389.31517 -389.31517 0.043978666 0.056132083 0.0098364111 0.065967505 -389.31517 0 427900 -389.31517 -389.31517 7.8526698e-06 2.3809496e-05 0.00012969575 -0.00012994724 -389.31517 0 428000 -389.31517 -389.31517 -6.2801852e-06 -2.7670474e-06 -2.8938629e-06 -1.3179645e-05 -389.31517 0 428100 -389.31517 -389.31517 2.0822612e-08 1.2427598e-08 2.7290708e-08 2.2749531e-08 -389.31517 0 428200 -389.31517 -389.31517 5.1358312e-08 5.5498085e-08 8.0928558e-08 1.7648292e-08 -389.31517 0 428283 -389.31517 -389.31517 -2.1946864e-09 -1.6926972e-09 -1.6121591e-09 -3.2792028e-09 -389.31517 0 Loop time of 1.16096 on 1 procs for 1230 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 = -389.309133839 -389.315171572 -389.315171572 Force two-norm initial, final = 0.843003 9.7076e-12 Force max component initial, final = 0.771597 3.89757e-12 Final line search alpha, max atom move = 1 3.89757e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92072 | 0.92072 | 0.92072 | 0.0 | 79.31 Neigh | 0.085479 | 0.085479 | 0.085479 | 0.0 | 7.36 Comm | 0.039659 | 0.039659 | 0.039659 | 0.0 | 3.42 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.10 Other | | 0.1137 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 428283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428283 -389.39578 -389.39578 -221.48886 -114.88477 -75.629749 -473.95206 -389.39578 0 428300 -389.39928 -389.39928 -8.9330114 -7.4208626 -6.7042079 -12.673964 -389.39928 0 428400 -389.39969 -389.39969 -1.4618617 -7.6509492 8.0743497 -4.8089857 -389.39969 0 428500 -389.3997 -389.3997 -0.14897319 0.092536143 -0.21308442 -0.32637128 -389.3997 0 428600 -389.3997 -389.3997 -0.0080857512 -0.0053012865 -0.035162219 0.016206252 -389.3997 0 428700 -389.3997 -389.3997 -0.00078875119 -0.042110375 0.016680831 0.02306329 -389.3997 0 428800 -389.3997 -389.3997 5.1375286e-07 1.8263426e-06 2.502283e-06 -2.787367e-06 -389.3997 0 428900 -389.3997 -389.3997 9.8046794e-07 1.2037895e-06 6.88095e-07 1.0495194e-06 -389.3997 0 429000 -389.3997 -389.3997 -3.9297814e-10 1.5755838e-08 -8.1575575e-09 -8.7772152e-09 -389.3997 0 429045 -389.3997 -389.3997 -1.1088244e-08 -1.338849e-09 -1.1311787e-08 -2.0614096e-08 -389.3997 0 Loop time of 0.883482 on 1 procs for 762 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 = -389.395780654 -389.399702138 -389.399702138 Force two-norm initial, final = 0.625981 3.36677e-11 Force max component initial, final = 0.56301 2.44905e-11 Final line search alpha, max atom move = 1 2.44905e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65015 | 0.65015 | 0.65015 | 0.0 | 73.59 Neigh | 0.071083 | 0.071083 | 0.071083 | 0.0 | 8.05 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 1.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.1442 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 82 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 : 429045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429045 -389.45598 -389.45598 -118.7467 -29.367585 -57.779551 -269.09297 -389.45598 0 429100 -389.45782 -389.45782 1.1350725 -1.642684 2.1197025 2.9281991 -389.45782 0 429200 -389.45785 -389.45785 0.37298232 0.5098955 0.56833883 0.040712618 -389.45785 0 429300 -389.45785 -389.45785 0.045207756 -0.02167844 0.032088892 0.12521282 -389.45785 0 429400 -389.45785 -389.45785 0.041899987 -0.059318663 0.1915407 -0.0065220737 -389.45785 0 429500 -389.45785 -389.45785 0.14046229 0.12867925 0.15426177 0.13844586 -389.45785 0 429600 -389.45785 -389.45785 0.0082183184 0.0094638539 0.0074645976 0.0077265036 -389.45785 0 429700 -389.45785 -389.45785 0.013502244 0.022698601 -0.00027572022 0.018083852 -389.45785 0 429800 -389.45785 -389.45785 -0.0030853097 -0.0032430817 -0.0021217925 -0.0038910548 -389.45785 0 429900 -389.45785 -389.45785 -1.3571477e-05 -2.3339799e-05 -2.7637276e-05 1.0262642e-05 -389.45785 0 430000 -389.45785 -389.45785 6.8022822e-08 5.3347866e-08 9.7182264e-08 5.3538337e-08 -389.45785 0 430100 -389.45785 -389.45785 4.1957325e-09 3.0687935e-09 1.0405885e-09 8.4778155e-09 -389.45785 0 430142 -389.45785 -389.45785 7.947135e-10 5.8610834e-09 2.1838368e-09 -5.6607797e-09 -389.45785 0 Loop time of 1.41604 on 1 procs for 1097 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 = -389.455981662 -389.457854017 -389.457854017 Force two-norm initial, final = 0.362556 1.02651e-11 Force max component initial, final = 0.319559 6.95803e-12 Final line search alpha, max atom move = 1 6.95803e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 81.50 Neigh | 0.046082 | 0.046082 | 0.046082 | 0.0 | 3.25 Comm | 0.050981 | 0.050981 | 0.050981 | 0.0 | 3.60 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.07 Other | | 0.1637 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 430142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430142 -389.48467 -389.48467 -83.895234 8.58694 -116.33998 -143.93266 -389.48467 0 430200 -389.48515 -389.48515 -2.4117785 0.62052405 -3.075458 -4.7804015 -389.48515 0 430300 -389.48516 -389.48516 -0.57542046 -2.0748944 -0.7639774 1.1126104 -389.48516 0 430400 -389.48516 -389.48516 -0.62529368 -0.98259494 -1.3522951 0.459009 -389.48516 0 430500 -389.48516 -389.48516 0.023076062 0.38438947 -0.16325927 -0.15190201 -389.48516 0 430600 -389.48516 -389.48516 -0.082525586 -0.22508111 0.023628027 -0.046123675 -389.48516 0 430700 -389.48516 -389.48516 -0.0029924315 -0.0061735686 -0.00012343564 -0.0026802904 -389.48516 0 430800 -389.48516 -389.48516 -0.0031902677 -0.010156047 0.015270848 -0.014685603 -389.48516 0 430900 -389.48516 -389.48516 0.00016887326 0.00019409001 0.00018664778 0.00012588201 -389.48516 0 431000 -389.48516 -389.48516 5.1448412e-06 1.3809757e-05 1.669991e-05 -1.5075143e-05 -389.48516 0 431100 -389.48516 -389.48516 -7.97703e-09 -9.8380581e-10 -1.1654159e-08 -1.1293126e-08 -389.48516 0 431163 -389.48516 -389.48516 7.5929195e-10 8.7305102e-10 5.4862463e-10 8.562002e-10 -389.48516 0 Loop time of 1.19877 on 1 procs for 1021 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 = -389.484666364 -389.485156986 -389.485156986 Force two-norm initial, final = 0.233598 4.10079e-12 Force max component initial, final = 0.170892 1.03633e-12 Final line search alpha, max atom move = 1 1.03633e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 87.83 Neigh | 0.023246 | 0.023246 | 0.023246 | 0.0 | 1.94 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 1.75 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.08 Other | | 0.1005 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 44 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 : 431163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431163 -389.47955 -389.47955 -20.376637 53.709098 -92.990271 -21.84874 -389.47955 0 431200 -389.47969 -389.47969 -2.4163234 -2.4556019 -3.1839052 -1.6094631 -389.47969 0 431300 -389.47969 -389.47969 0.026060399 0.019485464 0.03222582 0.026469912 -389.47969 0 431400 -389.47969 -389.47969 0.00015056877 0.00028654827 -0.00082524552 0.00099040356 -389.47969 0 431500 -389.47969 -389.47969 -1.1310062e-05 -3.8904225e-05 -8.4465773e-07 5.8186983e-06 -389.47969 0 431600 -389.47969 -389.47969 -8.9309283e-09 7.8934398e-09 5.2792273e-09 -3.9965452e-08 -389.47969 0 431700 -389.47969 -389.47969 -3.6602066e-09 -2.6376745e-09 -4.1522687e-09 -4.1906765e-09 -389.47969 0 431708 -389.47969 -389.47969 9.3201334e-10 3.8798928e-10 4.010585e-09 -1.6025343e-09 -389.47969 0 Loop time of 0.736596 on 1 procs for 545 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479545511 -389.479687984 -389.479687984 Force two-norm initial, final = 0.139297 7.85208e-12 Force max component initial, final = 0.110396 4.76159e-12 Final line search alpha, max atom move = 1 4.76159e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63713 | 0.63713 | 0.63713 | 0.0 | 86.50 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.15 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 1.53 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.07 Other | | 0.08648 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 431708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431708 -389.44279 -389.44279 67.274413 76.399116 -28.911837 154.33596 -389.44279 0 431800 -389.44384 -389.44384 -0.37017965 0.074836806 -0.70782907 -0.47754668 -389.44384 0 431900 -389.44384 -389.44384 0.0039640244 -0.12200452 0.16143792 -0.027541321 -389.44384 0 432000 -389.44384 -389.44384 0.00085108078 -1.8135969e-06 0.0017716095 0.00078344642 -389.44384 0 432082 -389.44384 -389.44384 -2.3524343e-05 -0.00039410172 0.0010300001 -0.00070647145 -389.44384 0 Loop time of 0.547171 on 1 procs for 374 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442790887 -389.443841464 -389.443841464 Force two-norm initial, final = 0.245786 1.75971e-06 Force max component initial, final = 0.183219 1.22293e-06 Final line search alpha, max atom move = 1 1.22293e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45277 | 0.45277 | 0.45277 | 0.0 | 82.75 Neigh | 0.023401 | 0.023401 | 0.023401 | 0.0 | 4.28 Comm | 0.008378 | 0.008378 | 0.008378 | 0.0 | 1.53 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.07 Other | | 0.06219 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 432082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432082 -389.38171 -389.38171 138.61897 52.891088 35.972276 326.99355 -389.38171 0 432100 -389.38373 -389.38373 -18.052317 -13.893985 -9.9012054 -30.361762 -389.38373 0 432200 -389.38387 -389.38387 -9.7815124 -7.6623061 -14.99778 -6.6844512 -389.38387 0 432300 -389.38388 -389.38388 -0.29805105 0.37487661 -0.42362461 -0.84540514 -389.38388 0 432400 -389.38388 -389.38388 -0.30312129 -0.65291204 -0.23057548 -0.025876347 -389.38388 0 432500 -389.38388 -389.38388 0.09327448 0.081967701 0.087089785 0.11076595 -389.38388 0 432600 -389.38388 -389.38388 0.046083241 -0.045387572 0.038169941 0.14546735 -389.38388 0 432700 -389.38388 -389.38388 0.019850023 0.080872604 0.016028727 -0.037351262 -389.38388 0 432800 -389.38388 -389.38388 -1.4307987e-05 0.00050926751 0.00056473268 -0.0011169242 -389.38388 0 432900 -389.38388 -389.38388 3.7473291e-06 4.8366603e-05 -2.6041619e-05 -1.1082996e-05 -389.38388 0 433000 -389.38388 -389.38388 9.7009653e-08 1.0067995e-06 -5.9755443e-07 -1.1821608e-07 -389.38388 0 433059 -389.38388 -389.38388 -3.1988961e-08 -5.0860594e-08 -3.1588771e-08 -1.3517517e-08 -389.38388 0 Loop time of 1.43423 on 1 procs for 977 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381705038 -389.383876579 -389.383876579 Force two-norm initial, final = 0.435493 7.65956e-11 Force max component initial, final = 0.388226 6.04003e-11 Final line search alpha, max atom move = 1 6.04003e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 84.90 Neigh | 0.039028 | 0.039028 | 0.039028 | 0.0 | 2.72 Comm | 0.047296 | 0.047296 | 0.047296 | 0.0 | 3.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.07 Other | | 0.1291 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 433059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433059 -389.30463 -389.30463 188.39606 31.902986 81.479654 451.80553 -389.30463 0 433100 -389.30766 -389.30766 6.8623726 17.144957 -7.313706 10.755867 -389.30766 0 433200 -389.30781 -389.30781 -0.099173415 -0.25112885 0.53953411 -0.5859255 -389.30781 0 433300 -389.30781 -389.30781 -0.20208453 -0.28691776 -0.044173701 -0.27516212 -389.30781 0 433400 -389.30781 -389.30781 -0.23829504 -0.38673193 -0.094549663 -0.23360352 -389.30781 0 433483 -389.30781 -389.30781 0.0083331058 0.00078369786 -0.00084807157 0.025063691 -389.30781 0 Loop time of 0.569729 on 1 procs for 424 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 = -389.304631626 -389.307806609 -389.307806609 Force two-norm initial, final = 0.58659 5.71644e-05 Force max component initial, final = 0.536512 2.97598e-05 Final line search alpha, max atom move = 1 2.97598e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43234 | 0.43234 | 0.43234 | 0.0 | 75.88 Neigh | 0.032194 | 0.032194 | 0.032194 | 0.0 | 5.65 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 6.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.07 Other | | 0.07045 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 433483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433483 -389.2511 -389.2511 145.45302 2.4588147 94.988908 338.91133 -389.2511 0 433500 -389.25245 -389.25245 7.838736 10.630167 16.180052 -3.2940103 -389.25245 0 433600 -389.2526 -389.2526 2.7348244 1.7438556 -4.8349219 11.29554 -389.2526 0 433700 -389.2526 -389.2526 -0.24171801 -0.83541237 0.35818545 -0.24792712 -389.2526 0 433800 -389.2526 -389.2526 0.083438669 0.068962399 -0.071149415 0.25250302 -389.2526 0 433900 -389.2526 -389.2526 -0.0047814527 -3.9363525e-05 -0.001900857 -0.012404138 -389.2526 0 434000 -389.2526 -389.2526 0.0063143367 0.0057982454 0.011875648 0.0012691167 -389.2526 0 434100 -389.2526 -389.2526 1.3285471e-06 0.00040330124 -1.9907047e-05 -0.00037940856 -389.2526 0 434200 -389.2526 -389.2526 1.3107302e-05 5.4314987e-05 -2.4512408e-05 9.5193261e-06 -389.2526 0 434300 -389.2526 -389.2526 -3.1299688e-07 -1.4698283e-07 -1.4718818e-07 -6.4481963e-07 -389.2526 0 434400 -389.2526 -389.2526 -5.4210884e-08 -4.5362586e-08 -5.9733943e-08 -5.7536123e-08 -389.2526 0 434446 -389.2526 -389.2526 -8.746982e-09 -2.4130828e-08 -1.8827873e-09 -2.2733083e-10 -389.2526 0 Loop time of 1.28571 on 1 procs for 963 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 = -389.251104533 -389.252600878 -389.252600878 Force two-norm initial, final = 0.440062 2.9335e-11 Force max component initial, final = 0.402559 2.86726e-11 Final line search alpha, max atom move = 1 2.86726e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 85.86 Neigh | 0.046691 | 0.046691 | 0.046691 | 0.0 | 3.63 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 1.68 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.07 Other | | 0.1124 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434446 -389.15922 -389.15922 234.96567 51.843457 89.711792 563.34175 -389.15922 0 434500 -389.16339 -389.16339 30.000957 29.486981 40.380557 20.135333 -389.16339 0 434600 -389.16355 -389.16355 -4.1409811 1.1624319 -3.5024801 -10.082895 -389.16355 0 434700 -389.16356 -389.16356 1.1122108 0.72274173 1.968397 0.64549363 -389.16356 0 434800 -389.16356 -389.16356 -0.44849269 -0.018163114 -0.24070289 -1.0866121 -389.16356 0 434900 -389.16356 -389.16356 -0.13661048 0.08883126 -0.16965594 -0.32900678 -389.16356 0 435000 -389.16356 -389.16356 -0.005027768 0.0062479031 0.0032757203 -0.024606927 -389.16356 0 435100 -389.16356 -389.16356 -0.001578201 -0.0021429282 -0.002143275 -0.00044839985 -389.16356 0 435200 -389.16356 -389.16356 -4.8082564e-06 2.5181271e-06 -1.2997493e-05 -3.9454034e-06 -389.16356 0 435300 -389.16356 -389.16356 -4.666031e-09 -4.4783897e-09 -5.8930059e-09 -3.6266973e-09 -389.16356 0 435338 -389.16356 -389.16356 4.5399375e-09 3.4837055e-09 1.019156e-10 1.0034191e-08 -389.16356 0 Loop time of 1.20321 on 1 procs for 892 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 = -389.159216765 -389.163556555 -389.163556555 Force two-norm initial, final = 0.72189 1.36332e-11 Force max component initial, final = 0.669284 1.192e-11 Final line search alpha, max atom move = 1 1.192e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91953 | 0.91953 | 0.91953 | 0.0 | 76.42 Neigh | 0.099777 | 0.099777 | 0.099777 | 0.0 | 8.29 Comm | 0.045727 | 0.045727 | 0.045727 | 0.0 | 3.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.1371 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435338 -389.07424 -389.07424 266.75209 120.30778 106.29472 573.65377 -389.07424 0 435400 -389.07855 -389.07855 0.9497777 -1.7964103 7.3243161 -2.6785727 -389.07855 0 435500 -389.07865 -389.07865 -3.3608004 -4.0572267 -4.8433007 -1.1818738 -389.07865 0 435600 -389.07865 -389.07865 0.29424966 0.13751307 0.70696929 0.038266602 -389.07865 0 435700 -389.07865 -389.07865 -0.056385842 0.12141865 -0.012420927 -0.27815525 -389.07865 0 435800 -389.07865 -389.07865 -0.0066986733 0.04260397 -0.022893962 -0.039806027 -389.07865 0 435900 -389.07865 -389.07865 -0.022760803 0.018870979 -0.061874144 -0.025279243 -389.07865 0 436000 -389.07865 -389.07865 -0.0018461345 0.04326091 -0.064812557 0.016013244 -389.07865 0 436100 -389.07865 -389.07865 0.1917661 0.18273607 0.22255358 0.17000866 -389.07865 0 436200 -389.07865 -389.07865 0.00072664703 0.00068902604 0.00064588924 0.00084502581 -389.07865 0 436300 -389.07865 -389.07865 0.00013379782 0.00011360814 0.00015118421 0.0001366011 -389.07865 0 436400 -389.07865 -389.07865 -5.9284532e-06 -7.3728416e-06 -8.1723804e-06 -2.2401375e-06 -389.07865 0 436500 -389.07865 -389.07865 -1.9499809e-07 -1.4062508e-07 -2.1878924e-07 -2.2557996e-07 -389.07865 0 436600 -389.07865 -389.07865 -6.7992312e-09 -7.2920417e-09 -6.306106e-09 -6.7995458e-09 -389.07865 0 436627 -389.07865 -389.07865 4.2610409e-09 5.1476593e-09 1.7385388e-09 5.8969244e-09 -389.07865 0 Loop time of 1.7155 on 1 procs for 1289 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 = -389.074240849 -389.078647735 -389.078647735 Force two-norm initial, final = 0.745196 1.50196e-11 Force max component initial, final = 0.68178 7.0081e-12 Final line search alpha, max atom move = 1 7.0081e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 83.62 Neigh | 0.045223 | 0.045223 | 0.045223 | 0.0 | 2.64 Comm | 0.049928 | 0.049928 | 0.049928 | 0.0 | 2.91 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.07 Other | | 0.1844 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 436627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436627 -389.00185 -389.00185 273.15952 174.15269 101.51612 543.80974 -389.00185 0 436700 -389.0058 -389.0058 5.2602917 4.6899899 6.213414 4.8774711 -389.0058 0 436800 -389.00587 -389.00587 -0.76830153 -1.655901 -0.27723332 -0.37177024 -389.00587 0 436900 -389.00587 -389.00587 -0.85906989 0.08274054 -1.1745214 -1.4854288 -389.00587 0 437000 -389.00587 -389.00587 -0.85127462 -0.90717372 -0.93920464 -0.70744549 -389.00587 0 437100 -389.00587 -389.00587 -0.01466962 0.060664803 -0.31888776 0.2142141 -389.00587 0 437200 -389.00587 -389.00587 -0.00018002699 0.0003414747 -1.5845404e-05 -0.00086571027 -389.00587 0 437300 -389.00587 -389.00587 -1.5812493e-05 -1.1243097e-05 -2.2165223e-05 -1.4029159e-05 -389.00587 0 437400 -389.00587 -389.00587 -2.9494654e-08 -4.316172e-08 -8.3929962e-08 3.8607719e-08 -389.00587 0 437432 -389.00587 -389.00587 -3.0207695e-08 -3.7583495e-08 -3.9758907e-08 -1.3280683e-08 -389.00587 0 Loop time of 1.14709 on 1 procs for 805 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001853901 -389.005873554 -389.005873554 Force two-norm initial, final = 0.719954 7.7563e-11 Force max component initial, final = 0.646595 4.73026e-11 Final line search alpha, max atom move = 1 4.73026e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94943 | 0.94943 | 0.94943 | 0.0 | 82.77 Neigh | 0.03027 | 0.03027 | 0.03027 | 0.0 | 2.64 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 1.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.1494 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 437432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437432 -388.94546 -388.94546 177.32262 42.820301 54.510025 434.63753 -388.94546 0 437500 -388.94797 -388.94797 9.0188506 9.2687515 9.3279546 8.4598457 -388.94797 0 437600 -388.94805 -388.94805 1.3167938 1.9464617 2.1248184 -0.12089871 -388.94805 0 437700 -388.94806 -388.94806 0.35017036 0.64311808 0.35084744 0.056545553 -388.94806 0 437800 -388.94806 -388.94806 0.31497492 0.23640307 0.1650561 0.54346559 -388.94806 0 437900 -388.94806 -388.94806 0.13746515 0.11140744 0.15941558 0.14157242 -388.94806 0 438000 -388.94806 -388.94806 0.46664828 0.69389766 0.29982468 0.4062225 -388.94806 0 438100 -388.94806 -388.94806 0.081668602 0.25787338 -0.05455608 0.041688504 -388.94806 0 438200 -388.94806 -388.94806 -4.8309267e-05 -0.024197181 -0.013854838 0.03790709 -388.94806 0 438300 -388.94806 -388.94806 -0.00090927761 -0.0006223015 -0.0018264231 -0.00027910824 -388.94806 0 438400 -388.94806 -388.94806 -4.4099135e-05 -3.701941e-05 -4.1100731e-05 -5.4177263e-05 -388.94806 0 438500 -388.94806 -388.94806 -1.7618691e-08 -7.9685738e-09 3.5221796e-08 -8.0109294e-08 -388.94806 0 438600 -388.94806 -388.94806 -2.1865211e-08 -5.9598638e-08 7.6820025e-09 -1.3678996e-08 -388.94806 0 438656 -388.94806 -388.94806 -1.1980491e-09 1.8019124e-10 -2.2804196e-09 -1.493919e-09 -388.94806 0 Loop time of 1.70092 on 1 procs for 1224 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945456566 -388.948059309 -388.948059309 Force two-norm initial, final = 0.54618 7.49932e-12 Force max component initial, final = 0.517047 2.71409e-12 Final line search alpha, max atom move = 1 2.71409e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 81.68 Neigh | 0.071121 | 0.071121 | 0.071121 | 0.0 | 4.18 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 2.53 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.07 Other | | 0.1961 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 100 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 : 438656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438656 -388.90043 -388.90043 118.1124 -1.346196 20.750448 334.93295 -388.90043 0 438700 -388.9019 -388.9019 -2.3909857 -6.2104504 -4.0085919 3.0460852 -388.9019 0 438800 -388.90208 -388.90208 6.0752907 2.7436681 8.0722286 7.4099755 -388.90208 0 438900 -388.90209 -388.90209 -0.22544572 -0.41110985 -0.052356077 -0.21287125 -388.90209 0 439000 -388.90209 -388.90209 -0.23131904 0.11808264 -0.61413904 -0.19790073 -388.90209 0 439100 -388.90209 -388.90209 0.07509705 0.017308802 0.02737041 0.18061194 -388.90209 0 439200 -388.90209 -388.90209 0.0032308929 0.0029781117 0.0065452355 0.00016933141 -388.90209 0 439300 -388.90209 -388.90209 0.00060643267 0.0013773723 0.0016449947 -0.001203069 -388.90209 0 439400 -388.90209 -388.90209 0.0035356666 0.0029089705 0.0039409388 0.0037570905 -388.90209 0 439500 -388.90209 -388.90209 6.9908824e-05 3.5732345e-05 0.00016693368 7.0604452e-06 -388.90209 0 439600 -388.90209 -388.90209 1.302083e-07 1.4553641e-07 1.0833559e-07 1.3675291e-07 -388.90209 0 439684 -388.90209 -388.90209 1.0108848e-08 9.2953316e-10 2.5177471e-08 4.2195391e-09 -388.90209 0 Loop time of 1.51992 on 1 procs for 1028 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900428188 -388.90208633 -388.90208633 Force two-norm initial, final = 0.415089 4.02018e-11 Force max component initial, final = 0.398589 2.99755e-11 Final line search alpha, max atom move = 1 2.99755e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 85.13 Neigh | 0.041285 | 0.041285 | 0.041285 | 0.0 | 2.72 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 3.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.1251 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 78 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 : 439684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439684 -388.87016 -388.87016 164.51513 146.70772 21.433897 325.40378 -388.87016 0 439700 -388.87123 -388.87123 -217.37595 -164.3765 -274.83584 -212.91551 -388.87123 0 439800 -388.87179 -388.87179 -2.6297808 4.3382137 12.772231 -24.999787 -388.87179 0 439900 -388.87184 -388.87184 3.2673271 4.1763352 0.24268741 5.3829588 -388.87184 0 440000 -388.87184 -388.87184 -3.2287139 -5.170398 -0.98209567 -3.533648 -388.87184 0 440100 -388.87184 -388.87184 -0.06943404 -0.092774921 -0.069568743 -0.045958455 -388.87184 0 440200 -388.87184 -388.87184 -0.0022065798 0.0057257448 0.022001467 -0.034346952 -388.87184 0 440300 -388.87184 -388.87184 -1.0678891e-06 -4.1673043e-05 -8.7124284e-05 0.00012559366 -388.87184 0 440400 -388.87184 -388.87184 -1.2150395e-06 -1.31727e-06 -1.2032198e-06 -1.1246287e-06 -388.87184 0 440500 -388.87184 -388.87184 2.3990943e-08 2.7524863e-08 2.176775e-08 2.2680217e-08 -388.87184 0 440600 -388.87184 -388.87184 5.7016489e-09 1.1675156e-08 3.255778e-09 2.1740123e-09 -388.87184 0 440607 -388.87184 -388.87184 -2.219928e-09 -1.4796987e-09 -2.1867306e-09 -2.9933547e-09 -388.87184 0 Loop time of 1.33245 on 1 procs for 923 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 = -388.870155158 -388.871844963 -388.871844963 Force two-norm initial, final = 0.436626 6.54322e-12 Force max component initial, final = 0.387376 3.56318e-12 Final line search alpha, max atom move = 1 3.56318e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 87.50 Neigh | 0.055736 | 0.055736 | 0.055736 | 0.0 | 4.18 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 1.57 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.08888 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 79 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 : 440607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440607 -388.85943 -388.85943 118.80129 222.19978 1.7951779 132.40893 -388.85943 0 440700 -388.85984 -388.85984 -1.5442539 -1.5528836 -2.1129091 -0.96696894 -388.85984 0 440800 -388.85984 -388.85984 0.32832222 0.33043834 0.35928608 0.29524224 -388.85984 0 440900 -388.85984 -388.85984 -0.054807715 -0.24738424 -0.073856121 0.15681721 -388.85984 0 441000 -388.85984 -388.85984 -0.0013486856 0.0039837713 0.0040993696 -0.012129198 -388.85984 0 441092 -388.85984 -388.85984 -1.1216279e-06 9.3682909e-05 -9.1407506e-06 -8.7907042e-05 -388.85984 0 Loop time of 0.713904 on 1 procs for 485 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859434993 -388.859838196 -388.859838196 Force two-norm initial, final = 0.313533 8.55038e-07 Force max component initial, final = 0.264642 1.8069e-07 Final line search alpha, max atom move = 1 1.8069e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56027 | 0.56027 | 0.56027 | 0.0 | 78.48 Neigh | 0.0050099 | 0.0050099 | 0.0050099 | 0.0 | 0.70 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 1.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.1377 | | | 19.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 441092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441092 -388.85918 -388.85918 -27.59718 2.3541984 -18.78287 -66.362869 -388.85918 0 441100 -388.8592 -388.8592 -1.34593 -3.0581511 -1.2130948 0.23345586 -388.8592 0 441200 -388.85921 -388.85921 0.27783213 -0.89998193 0.57264609 1.1608322 -388.85921 0 441300 -388.85921 -388.85921 -0.084225132 -0.13507885 -0.033630302 -0.083966249 -388.85921 0 441400 -388.85921 -388.85921 -0.048958044 -0.067170035 -0.03478809 -0.044916008 -388.85921 0 441500 -388.85921 -388.85921 -0.0030417895 -0.0031560293 -0.0032942167 -0.0026751225 -388.85921 0 441600 -388.85921 -388.85921 -0.00013456888 2.0663386e-06 3.2358271e-05 -0.00043813124 -388.85921 0 441700 -388.85921 -388.85921 -2.3724079e-07 1.937494e-05 5.1223522e-06 -2.5209015e-05 -388.85921 0 441800 -388.85921 -388.85921 5.3317963e-06 -1.430092e-05 -3.6229785e-07 3.0658607e-05 -388.85921 0 441900 -388.85921 -388.85921 -4.4596681e-07 -4.2447918e-07 -4.3490374e-07 -4.7851751e-07 -388.85921 0 441901 -388.85921 -388.85921 3.153483e-09 5.3386823e-08 1.8909093e-08 -6.2835468e-08 -388.85921 0 Loop time of 1.02717 on 1 procs for 809 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 = -388.859184465 -388.859211094 -388.859211094 Force two-norm initial, final = 0.0825491 1.10473e-10 Force max component initial, final = 0.0790553 7.48553e-11 Final line search alpha, max atom move = 1 7.48553e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84363 | 0.84363 | 0.84363 | 0.0 | 82.13 Neigh | 0.022605 | 0.022605 | 0.022605 | 0.0 | 2.20 Comm | 0.064561 | 0.064561 | 0.064561 | 0.0 | 6.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.07 Other | | 0.0955 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 441901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441901 -388.86939 -388.86939 -146.58048 -190.84797 -35.672376 -213.22109 -388.86939 0 442000 -388.86995 -388.86995 2.5753836 -6.0002134 0.90749777 12.818867 -388.86995 0 442100 -388.86996 -388.86996 -0.01170329 0.018481939 -0.082630763 0.029038953 -388.86996 0 442200 -388.86996 -388.86996 -0.077109638 -0.21958399 0.042382249 -0.054127177 -388.86996 0 442300 -388.86996 -388.86996 -0.05071407 0.14350954 0.027907909 -0.32355965 -388.86996 0 442400 -388.86996 -388.86996 0.034473535 0.031232349 0.041889859 0.030298399 -388.86996 0 442500 -388.86996 -388.86996 -0.0032994508 -0.0093159339 0.0080760526 -0.0086584712 -388.86996 0 442530 -388.86996 -388.86996 -0.0023291641 -0.0053279225 -0.013155549 0.011495979 -388.86996 0 Loop time of 0.94581 on 1 procs for 629 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86938761 -388.869961763 -388.869961763 Force two-norm initial, final = 0.348792 2.2974e-05 Force max component initial, final = 0.253988 1.56651e-05 Final line search alpha, max atom move = 1 1.56651e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71023 | 0.71023 | 0.71023 | 0.0 | 75.09 Neigh | 0.02998 | 0.02998 | 0.02998 | 0.0 | 3.17 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 10.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.1039 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442530 -388.89616 -388.89616 -150.31837 -163.23258 -33.295727 -254.42681 -388.89616 0 442600 -388.89705 -388.89705 -14.45481 -18.989225 -7.9112942 -16.46391 -388.89705 0 442700 -388.89708 -388.89708 4.0343427 2.1480822 5.4264967 4.528449 -388.89708 0 442800 -388.89708 -388.89708 -0.71004785 -0.88458735 -0.80719087 -0.43836534 -388.89708 0 442900 -388.89708 -388.89708 0.072212806 1.0325232 -0.4734396 -0.34244521 -388.89708 0 443000 -388.89708 -388.89708 -0.001909061 0.0032145938 -0.006351482 -0.0025902947 -388.89708 0 443100 -388.89708 -388.89708 -0.007069896 -0.0049975841 -0.010279354 -0.0059327502 -388.89708 0 443200 -388.89708 -388.89708 -0.0020090165 -0.0013141072 -0.0028383236 -0.0018746188 -388.89708 0 443279 -388.89708 -388.89708 -4.1051746e-05 -4.5095304e-05 -4.1491007e-05 -3.6568928e-05 -388.89708 0 Loop time of 1.01393 on 1 procs for 749 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 = -388.896156103 -388.897081351 -388.897081351 Force two-norm initial, final = 0.372566 2.20859e-07 Force max component initial, final = 0.302995 5.36978e-08 Final line search alpha, max atom move = 1 5.36978e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84609 | 0.84609 | 0.84609 | 0.0 | 83.45 Neigh | 0.016478 | 0.016478 | 0.016478 | 0.0 | 1.63 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 3.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.08 Other | | 0.1183 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443279 -388.9362 -388.9362 -101.9438 -28.284538 -25.851032 -251.69583 -388.9362 0 443300 -388.93708 -388.93708 -0.92824691 39.271524 -35.164034 -6.892231 -388.93708 0 443400 -388.93719 -388.93719 1.9918561 -0.95996331 2.154243 4.7812888 -388.93719 0 443500 -388.93719 -388.93719 0.039234051 0.0089643862 0.11211185 -0.0033740838 -388.93719 0 443600 -388.93719 -388.93719 -0.2021271 -0.14084804 -0.12438998 -0.34114327 -388.93719 0 443700 -388.93719 -388.93719 0.0016400376 -0.00072295958 0.0046394779 0.0010035944 -388.93719 0 443800 -388.93719 -388.93719 -0.00011582692 -0.0035943283 0.0047539616 -0.001507114 -388.93719 0 443900 -388.93719 -388.93719 -1.2461956e-06 1.4610076e-06 -3.5855195e-05 3.0655601e-05 -388.93719 0 444000 -388.93719 -388.93719 9.1744736e-07 4.5063904e-06 -2.5301436e-06 7.7609534e-07 -388.93719 0 444066 -388.93719 -388.93719 -3.0115772e-08 -3.6015594e-08 -2.5575061e-08 -2.8756661e-08 -388.93719 0 Loop time of 1.05269 on 1 procs for 787 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936200087 -388.937191881 -388.937191881 Force two-norm initial, final = 0.318672 1.16844e-10 Force max component initial, final = 0.299665 4.28713e-11 Final line search alpha, max atom move = 1 4.28713e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84818 | 0.84818 | 0.84818 | 0.0 | 80.57 Neigh | 0.070954 | 0.070954 | 0.070954 | 0.0 | 6.74 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 2.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.08 Other | | 0.1038 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 444066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444066 -388.98482 -388.98482 -112.13803 -2.685034 -37.997038 -295.73202 -388.98482 0 444100 -388.98619 -388.98619 -5.8194183 -8.5131698 -9.8391066 0.89402144 -388.98619 0 444200 -388.98628 -388.98628 2.0553911 1.8857334 1.8152862 2.4651537 -388.98628 0 444300 -388.98629 -388.98629 0.090339001 0.15969252 0.16615755 -0.05483307 -388.98629 0 444400 -388.98629 -388.98629 -0.096858682 -0.15321444 -0.11073338 -0.026628226 -388.98629 0 444500 -388.98629 -388.98629 -0.013308816 -0.065892403 0.02610633 -0.00014037449 -388.98629 0 444600 -388.98629 -388.98629 -0.0017591821 0.0019869599 0.0036312424 -0.010895749 -388.98629 0 444700 -388.98629 -388.98629 -0.002526222 -0.001587776 0.013309596 -0.019300485 -388.98629 0 444800 -388.98629 -388.98629 0.017077663 0.029658258 0.0031677182 0.018407014 -388.98629 0 444840 -388.98629 -388.98629 -0.00022851882 5.4350058e-05 -0.0011472528 0.00040734631 -388.98629 0 Loop time of 1.43732 on 1 procs for 774 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984823816 -388.986286253 -388.986286253 Force two-norm initial, final = 0.375263 1.7647e-06 Force max component initial, final = 0.352029 1.36532e-06 Final line search alpha, max atom move = 1 1.36532e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 78.50 Neigh | 0.091106 | 0.091106 | 0.091106 | 0.0 | 6.34 Comm | 0.08332 | 0.08332 | 0.08332 | 0.0 | 5.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.01647 | 0.01647 | 0.01647 | 0.0 | 1.15 Other | | 0.118 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 96 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 : 444840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444840 -389.04385 -389.04385 -244.07021 -226.76862 -93.375676 -412.06634 -389.04385 0 444900 -389.0466 -389.0466 -7.9533937 -4.7866756 -11.64169 -7.4318157 -389.0466 0 445000 -389.04667 -389.04667 1.2312013 -0.43679409 1.7805075 2.3498907 -389.04667 0 445100 -389.04667 -389.04667 -0.79210194 -1.2139299 -0.35105751 -0.8113184 -389.04667 0 445200 -389.04667 -389.04667 0.046254134 -0.17211705 0.16571021 0.14516924 -389.04667 0 445300 -389.04667 -389.04667 0.0044298006 0.0042363504 0.0048132451 0.0042398064 -389.04667 0 445400 -389.04667 -389.04667 -9.3102144e-05 1.5520929e-05 -7.6124915e-05 -0.00021870245 -389.04667 0 445500 -389.04667 -389.04667 3.1604041e-08 5.8425434e-09 -3.1529244e-07 4.0426202e-07 -389.04667 0 445600 -389.04667 -389.04667 -7.7415666e-08 -1.1715682e-07 -5.8952666e-08 -5.6137511e-08 -389.04667 0 445700 -389.04667 -389.04667 -1.0480031e-08 -1.3434096e-08 -7.042863e-09 -1.0963135e-08 -389.04667 0 445800 -389.04667 -389.04667 -1.0929319e-08 -8.0987401e-09 -1.6572372e-08 -8.1168448e-09 -389.04667 0 445873 -389.04667 -389.04667 9.4384153e-10 2.4471493e-09 2.3120843e-11 3.6125442e-10 -389.04667 0 Loop time of 1.73682 on 1 procs for 1033 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043849733 -389.046668678 -389.046668678 Force two-norm initial, final = 0.595566 3.2792e-12 Force max component initial, final = 0.490405 2.91175e-12 Final line search alpha, max atom move = 1 2.91175e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 84.33 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 1.58 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 1.33 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.2205 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 445873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445873 -389.11412 -389.11412 -231.13886 -173.31318 -88.976073 -431.12732 -389.11412 0 445900 -389.11711 -389.11711 -66.365973 -36.674352 -72.820494 -89.603074 -389.11711 0 446000 -389.11733 -389.11733 1.8412836 0.25338743 3.1951249 2.0753386 -389.11733 0 446100 -389.11733 -389.11733 0.091063763 0.84114106 0.36971178 -0.93766155 -389.11733 0 446200 -389.11733 -389.11733 0.03878899 0.12637891 0.42239587 -0.43240781 -389.11733 0 446300 -389.11733 -389.11733 0.016155814 0.0056809247 0.024398705 0.018387812 -389.11733 0 446400 -389.11733 -389.11733 0.0017217652 0.0016120611 0.0051126039 -0.0015593694 -389.11733 0 446500 -389.11733 -389.11733 0.00010256666 -0.00033962793 0.00016005794 0.00048726997 -389.11733 0 446600 -389.11733 -389.11733 3.2856155e-07 2.986548e-07 2.7505283e-07 4.1197703e-07 -389.11733 0 446698 -389.11733 -389.11733 -3.2276831e-08 -3.5595749e-08 -3.9865573e-08 -2.136917e-08 -389.11733 0 Loop time of 1.46969 on 1 procs for 825 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114121617 -389.117330527 -389.117330527 Force two-norm initial, final = 0.593122 7.53427e-11 Force max component initial, final = 0.512892 4.74078e-11 Final line search alpha, max atom move = 1 4.74078e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 76.95 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 7.09 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 6.72 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1348 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 73 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 : 446698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446698 -389.19047 -389.19047 -315.24865 -169.91568 -80.390808 -695.43946 -389.19047 0 446700 -389.19083 -389.19083 -62.91236 -93.361595 -105.42752 10.052038 -389.19083 0 446800 -389.19636 -389.19636 4.3650884 -3.1179845 13.157875 3.0553743 -389.19636 0 446900 -389.19648 -389.19648 0.53838933 0.70242414 -0.12906385 1.0418077 -389.19648 0 447000 -389.19648 -389.19648 -0.77983696 -2.7785245 3.3717414 -2.9327278 -389.19648 0 447100 -389.19648 -389.19648 0.045517222 0.10111233 0.07513421 -0.039694871 -389.19648 0 447200 -389.19648 -389.19648 0.0080273858 0.0040712024 0.011122245 0.0088887098 -389.19648 0 447300 -389.19648 -389.19648 6.3511279e-05 8.3123293e-05 5.1715134e-05 5.569541e-05 -389.19648 0 447400 -389.19648 -389.19648 2.4743285e-06 2.526839e-06 3.1896145e-06 1.7065319e-06 -389.19648 0 447471 -389.19648 -389.19648 -2.9506885e-08 -2.4155834e-08 -4.3643139e-08 -2.0721682e-08 -389.19648 0 Loop time of 1.37327 on 1 procs for 773 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19047496 -389.19648485 -389.19648485 Force two-norm initial, final = 0.883182 2.0164e-10 Force max component initial, final = 0.827033 5.18638e-11 Final line search alpha, max atom move = 1 5.18638e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 80.63 Neigh | 0.11147 | 0.11147 | 0.11147 | 0.0 | 8.12 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 2.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1243 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447471 -389.27441 -389.27441 -255.56614 -95.62639 -49.287271 -621.78475 -389.27441 0 447500 -389.27876 -389.27876 -14.121572 -15.942097 -16.560792 -9.861826 -389.27876 0 447600 -389.27929 -389.27929 -1.7106522 -1.4516411 -1.661159 -2.0191564 -389.27929 0 447700 -389.27929 -389.27929 0.43398952 0.23970213 0.53249737 0.52976905 -389.27929 0 447800 -389.27929 -389.27929 0.035317299 0.056057623 0.037733292 0.012160983 -389.27929 0 447900 -389.27929 -389.27929 0.00017798465 0.00036231035 6.2862028e-05 0.00010878157 -389.27929 0 448000 -389.27929 -389.27929 1.6367235e-05 1.7207549e-05 1.9590406e-05 1.2303749e-05 -389.27929 0 448100 -389.27929 -389.27929 -2.0053239e-08 -3.822188e-08 -3.2129601e-08 1.0191764e-08 -389.27929 0 448200 -389.27929 -389.27929 6.6080015e-09 7.8435443e-09 6.7420094e-09 5.2384506e-09 -389.27929 0 448241 -389.27929 -389.27929 -7.5630152e-09 -1.98137e-08 -7.0329929e-09 4.1576472e-09 -389.27929 0 Loop time of 1.35835 on 1 procs for 770 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274407256 -389.27929394 -389.27929394 Force two-norm initial, final = 0.779491 2.65531e-11 Force max component initial, final = 0.739012 2.35368e-11 Final line search alpha, max atom move = 1 2.35368e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 79.68 Neigh | 0.10269 | 0.10269 | 0.10269 | 0.0 | 7.56 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 3.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.1258 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 93 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 : 448241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448241 -389.35116 -389.35116 -184.14958 -59.177744 -18.17061 -475.10039 -389.35116 0 448300 -389.35432 -389.35432 0.86760807 4.543006 -5.931328 3.9911462 -389.35432 0 448400 -389.35443 -389.35443 5.8529197 8.0801091 3.661098 5.8175519 -389.35443 0 448500 -389.35443 -389.35443 0.42312381 0.33600012 0.84413402 0.089237296 -389.35443 0 448600 -389.35443 -389.35443 1.0852204 0.84358589 1.6793375 0.73273771 -389.35443 0 448700 -389.35443 -389.35443 0.0013980444 0.0052432311 -0.0037403472 0.0026912492 -389.35443 0 448800 -389.35443 -389.35443 0.0031880926 -0.0062014371 0.010581683 0.0051840316 -389.35443 0 448900 -389.35443 -389.35443 0.00028484128 -0.00088937211 0.0018100858 -6.61899e-05 -389.35443 0 448972 -389.35443 -389.35443 -6.0254014e-06 -2.4803082e-05 -6.6633583e-05 7.336046e-05 -389.35443 0 Loop time of 1.18062 on 1 procs for 731 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351160022 -389.354429916 -389.354429916 Force two-norm initial, final = 0.599317 4.79134e-07 Force max component initial, final = 0.564431 1.14944e-07 Final line search alpha, max atom move = 1 1.14944e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89626 | 0.89626 | 0.89626 | 0.0 | 75.91 Neigh | 0.049557 | 0.049557 | 0.049557 | 0.0 | 4.20 Comm | 0.030355 | 0.030355 | 0.030355 | 0.0 | 2.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.2037 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 448972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448972 -389.40992 -389.40992 -115.51102 -60.554408 13.073299 -299.05195 -389.40992 0 449000 -389.41167 -389.41167 3.0915476 40.158191 32.312043 -63.195591 -389.41167 0 449100 -389.41176 -389.41176 0.55768478 0.46972707 0.67266048 0.53066678 -389.41176 0 449200 -389.41176 -389.41176 -0.28482607 -0.30459581 0.070351889 -0.6202343 -389.41176 0 449300 -389.41176 -389.41176 -0.018562364 -0.023808154 -0.027706397 -0.0041725409 -389.41176 0 449400 -389.41176 -389.41176 -6.8944314e-06 -0.00041861731 0.00044684934 -4.8915323e-05 -389.41176 0 449500 -389.41176 -389.41176 -9.7395484e-06 5.6964149e-05 -5.1774043e-05 -3.4408751e-05 -389.41176 0 449600 -389.41176 -389.41176 1.4569109e-07 1.8910515e-07 1.8547271e-07 6.2495415e-08 -389.41176 0 449688 -389.41176 -389.41176 -2.4580999e-08 -2.825148e-08 -3.0266805e-08 -1.5224712e-08 -389.41176 0 Loop time of 0.915842 on 1 procs for 716 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 = -389.409923484 -389.411759101 -389.411759101 Force two-norm initial, final = 0.392015 5.39455e-11 Force max component initial, final = 0.355179 3.59386e-11 Final line search alpha, max atom move = 1 3.59386e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69847 | 0.69847 | 0.69847 | 0.0 | 76.27 Neigh | 0.099016 | 0.099016 | 0.099016 | 0.0 | 10.81 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 3.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.08916 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 Neighbor list builds = 78 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 : 449688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449688 -389.44342 -389.44342 -10.933768 7.1801899 43.715412 -83.696906 -389.44342 0 449700 -389.44386 -389.44386 23.050948 20.452906 19.686066 29.013872 -389.44386 0 449800 -389.44391 -389.44391 0.61896335 0.95076748 0.16641813 0.73970445 -389.44391 0 449900 -389.44391 -389.44391 -0.12770824 -0.15145889 -0.022867307 -0.20879852 -389.44391 0 450000 -389.44391 -389.44391 0.48869193 0.55950434 0.35706631 0.54950513 -389.44391 0 450100 -389.44391 -389.44391 0.012021785 0.010551097 0.012256603 0.013257655 -389.44391 0 450200 -389.44391 -389.44391 -1.0793733e-05 -3.2228481e-05 2.5572256e-05 -2.5724975e-05 -389.44391 0 450300 -389.44391 -389.44391 1.4577193e-05 1.0098803e-05 1.8410742e-06 3.1791703e-05 -389.44391 0 450400 -389.44391 -389.44391 -1.232953e-06 -1.3121971e-06 -1.2121563e-06 -1.1745057e-06 -389.44391 0 450500 -389.44391 -389.44391 4.6114715e-09 -2.7294534e-08 5.4892866e-09 3.5639661e-08 -389.44391 0 450540 -389.44391 -389.44391 2.319453e-09 -1.1288943e-09 5.1510893e-09 2.9361641e-09 -389.44391 0 Loop time of 1.1143 on 1 procs for 852 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 = -389.443420219 -389.443913008 -389.443913008 Force two-norm initial, final = 0.139793 7.83967e-12 Force max component initial, final = 0.0993872 6.11622e-12 Final line search alpha, max atom move = 1 6.11622e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92364 | 0.92364 | 0.92364 | 0.0 | 82.89 Neigh | 0.011736 | 0.011736 | 0.011736 | 0.0 | 1.05 Comm | 0.049086 | 0.049086 | 0.049086 | 0.0 | 4.41 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1289 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 450540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450540 -389.44693 -389.44693 -42.473902 -11.832247 -32.262364 -83.327096 -389.44693 0 450600 -389.44697 -389.44697 1.3065038 1.0339299 2.2439776 0.64160391 -389.44697 0 450700 -389.44697 -389.44697 0.51203382 0.84501653 0.53958739 0.15149754 -389.44697 0 450800 -389.44697 -389.44697 -0.0085892275 -0.013075473 -0.021194149 0.0085019399 -389.44697 0 450900 -389.44697 -389.44697 -0.0010730468 0.0068919362 -0.0086763129 -0.0014347638 -389.44697 0 451000 -389.44697 -389.44697 -1.3231095e-05 -0.00094359029 0.00071278984 0.00019110717 -389.44697 0 451100 -389.44697 -389.44697 -3.7262077e-06 -3.8622261e-06 -2.4195268e-07 -7.0744442e-06 -389.44697 0 451200 -389.44697 -389.44697 3.8296108e-09 -5.0753294e-08 9.3299589e-09 5.2912167e-08 -389.44697 0 451205 -389.44697 -389.44697 3.8711424e-09 8.5651853e-09 5.6580989e-09 -2.6098568e-09 -389.44697 0 Loop time of 0.869723 on 1 procs for 665 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 = -389.446932598 -389.446971818 -389.446971818 Force two-norm initial, final = 0.107953 2.84901e-11 Force max component initial, final = 0.0989441 1.01695e-11 Final line search alpha, max atom move = 1 1.01695e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73569 | 0.73569 | 0.73569 | 0.0 | 84.59 Neigh | 0.0074463 | 0.0074463 | 0.0074463 | 0.0 | 0.86 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 3.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.09962 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 451205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451205 -389.41519 -389.41519 80.282413 87.898305 24.03553 128.9134 -389.41519 0 451300 -389.41617 -389.41617 1.9012738 2.4147892 1.1430746 2.1459576 -389.41617 0 451400 -389.41617 -389.41617 0.33013068 0.27779728 0.35776947 0.35482528 -389.41617 0 451500 -389.41617 -389.41617 0.0022531756 0.008052182 -0.010526622 0.0092339665 -389.41617 0 451600 -389.41617 -389.41617 -0.00025450777 -0.00031857897 -0.00026671202 -0.00017823231 -389.41617 0 451700 -389.41617 -389.41617 -3.3893293e-09 1.1432849e-07 -6.6162127e-08 -5.8334348e-08 -389.41617 0 451797 -389.41617 -389.41617 -7.6805799e-11 3.0197425e-10 -4.180456e-11 -4.9058709e-10 -389.41617 0 Loop time of 0.774396 on 1 procs for 592 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 = -389.415194583 -389.416170791 -389.416170791 Force two-norm initial, final = 0.228447 4.98954e-12 Force max component initial, final = 0.153065 1.27637e-12 Final line search alpha, max atom move = 1 1.27637e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69991 | 0.69991 | 0.69991 | 0.0 | 90.38 Neigh | 0.0061171 | 0.0061171 | 0.0061171 | 0.0 | 0.79 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.07 Other | | 0.05522 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 451797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451797 -389.35108 -389.35108 221.65386 183.99316 78.913634 402.0548 -389.35108 0 451800 -389.35166 -389.35166 561.94393 564.06758 530.74331 591.02089 -389.35166 0 451900 -389.35412 -389.35412 -2.0986731 0.46984573 -2.2577006 -4.5081645 -389.35412 0 452000 -389.35413 -389.35413 -0.27492916 0.54719864 -0.1278458 -1.2441403 -389.35413 0 452100 -389.35413 -389.35413 0.039283203 0.047984895 0.035945944 0.033918769 -389.35413 0 452200 -389.35413 -389.35413 -0.0013243264 -0.0013302278 -0.0013834631 -0.0012592885 -389.35413 0 452300 -389.35413 -389.35413 -5.1781161e-06 5.4938937e-05 1.3955801e-05 -8.4429086e-05 -389.35413 0 452400 -389.35413 -389.35413 3.7764438e-08 1.8420459e-07 -3.1039071e-09 -6.7807369e-08 -389.35413 0 452500 -389.35413 -389.35413 -4.8362477e-10 -3.5439657e-10 1.3364285e-09 -2.4329062e-09 -389.35413 0 452540 -389.35413 -389.35413 4.7168755e-09 -1.5553697e-09 8.2776191e-09 7.4283771e-09 -389.35413 0 Loop time of 0.997427 on 1 procs for 743 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 = -389.351084282 -389.354127352 -389.354127352 Force two-norm initial, final = 0.576931 1.4209e-11 Force max component initial, final = 0.47742 9.83172e-12 Final line search alpha, max atom move = 1 9.83172e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79188 | 0.79188 | 0.79188 | 0.0 | 79.39 Neigh | 0.078208 | 0.078208 | 0.078208 | 0.0 | 7.84 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 3.74 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.08922 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 452540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452540 -389.26397 -389.26397 205.65482 75.272171 18.453592 523.2387 -389.26397 0 452600 -389.26817 -389.26817 3.948375 4.2622404 4.3288707 3.2540138 -389.26817 0 452700 -389.26824 -389.26824 0.04760088 -0.079435381 0.30536852 -0.083130496 -389.26824 0 452800 -389.26824 -389.26824 0.38168352 0.94379738 0.25416604 -0.052912844 -389.26824 0 452900 -389.26824 -389.26824 0.0019599448 -0.023192494 0.012179357 0.016892971 -389.26824 0 452971 -389.26824 -389.26824 0.0016334532 0.0010142794 0.0013868553 0.0024992249 -389.26824 0 Loop time of 0.588327 on 1 procs for 431 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 = -389.263969879 -389.26824302 -389.26824302 Force two-norm initial, final = 0.677681 6.01081e-06 Force max component initial, final = 0.621476 2.96804e-06 Final line search alpha, max atom move = 1 2.96804e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51807 | 0.51807 | 0.51807 | 0.0 | 88.06 Neigh | 0.029707 | 0.029707 | 0.029707 | 0.0 | 5.05 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 1.74 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.02982 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 58 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 : 452971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452971 -389.16409 -389.16409 231.48451 35.643065 38.261275 620.5492 -389.16409 0 453000 -389.16902 -389.16902 -11.622393 -25.695662 -1.9080337 -7.263483 -389.16902 0 453100 -389.16942 -389.16942 -4.8751453 -9.4906321 -10.580856 5.4460524 -389.16942 0 453200 -389.16942 -389.16942 -0.1273426 -0.093144546 -0.12530016 -0.16358311 -389.16942 0 453300 -389.16942 -389.16942 0.2336791 0.3439342 0.12132027 0.23578283 -389.16942 0 453400 -389.16942 -389.16942 -0.0037932908 -0.0056983135 -0.00042322444 -0.0052583346 -389.16942 0 453500 -389.16942 -389.16942 -0.00059108672 -9.5936411e-05 -2.3181592e-05 -0.0016541422 -389.16942 0 453600 -389.16942 -389.16942 -4.2396733e-07 -6.6045134e-07 4.2990505e-07 -1.0413557e-06 -389.16942 0 453698 -389.16942 -389.16942 2.2187379e-06 3.0402117e-06 1.727028e-06 1.8889739e-06 -389.16942 0 Loop time of 1.03956 on 1 procs for 727 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 = -389.164091126 -389.169422644 -389.169422644 Force two-norm initial, final = 0.789702 4.76099e-09 Force max component initial, final = 0.73725 3.61364e-09 Final line search alpha, max atom move = 1 3.61364e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85899 | 0.85899 | 0.85899 | 0.0 | 82.63 Neigh | 0.042968 | 0.042968 | 0.042968 | 0.0 | 4.13 Comm | 0.043797 | 0.043797 | 0.043797 | 0.0 | 4.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.09292 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 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 : 453698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453698 -389.06102 -389.06102 271.21849 61.96963 72.437644 679.2482 -389.06102 0 453700 -389.06142 -389.06142 -32.365949 30.731388 32.044449 -159.87369 -389.06142 0 453800 -389.06696 -389.06696 0.61549349 -0.85177141 1.0500283 1.6482236 -389.06696 0 453900 -389.06698 -389.06698 1.281757 0.58629458 1.1233559 2.1356204 -389.06698 0 454000 -389.06698 -389.06698 0.87504599 1.0093918 2.0787318 -0.46298564 -389.06698 0 454100 -389.06698 -389.06698 -0.062062826 -0.23581585 -0.14164053 0.1912679 -389.06698 0 454200 -389.06698 -389.06698 -0.042640285 -0.068665026 -0.039274594 -0.019981236 -389.06698 0 454300 -389.06698 -389.06698 -0.014459622 -0.017469723 -0.0033049043 -0.022604238 -389.06698 0 454400 -389.06698 -389.06698 -0.067848299 -0.085210379 -0.066910288 -0.051424228 -389.06698 0 454500 -389.06698 -389.06698 1.9224341e-05 4.9370569e-05 0.00016017858 -0.00015187613 -389.06698 0 454600 -389.06698 -389.06698 3.43009e-06 -1.2322715e-05 2.8877545e-05 -6.2645606e-06 -389.06698 0 454700 -389.06698 -389.06698 3.4420522e-06 4.2918094e-07 9.2022684e-06 6.9470717e-07 -389.06698 0 454800 -389.06698 -389.06698 -2.4691671e-09 -7.8572573e-09 1.5753317e-08 -1.5303561e-08 -389.06698 0 454900 -389.06698 -389.06698 4.9902395e-09 -1.4040613e-08 4.8938678e-08 -1.9927347e-08 -389.06698 0 454922 -389.06698 -389.06698 -2.5479744e-09 3.558151e-09 -1.0245892e-08 -9.5618182e-10 -389.06698 0 Loop time of 1.69713 on 1 procs for 1224 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061020344 -389.066979807 -389.066979807 Force two-norm initial, final = 0.86181 1.37064e-11 Force max component initial, final = 0.807246 1.21824e-11 Final line search alpha, max atom move = 1 1.21824e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 82.41 Neigh | 0.047856 | 0.047856 | 0.047856 | 0.0 | 2.82 Comm | 0.074073 | 0.074073 | 0.074073 | 0.0 | 4.36 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.07 Other | | 0.1752 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 96 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 : 454922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454922 -388.96413 -388.96413 344.90051 183.13817 120.29766 731.26571 -388.96413 0 455000 -388.9708 -388.9708 5.5563073 -14.287746 12.168267 18.7884 -388.9708 0 455100 -388.97097 -388.97097 1.1089973 4.7683157 0.060166284 -1.5014902 -388.97097 0 455200 -388.97098 -388.97098 0.3518241 0.33744176 0.28241894 0.43561159 -388.97098 0 455300 -388.97098 -388.97098 0.029354734 0.012455668 0.086297432 -0.010688898 -388.97098 0 455400 -388.97098 -388.97098 -0.01277709 -0.013336679 -0.010562039 -0.014432553 -388.97098 0 455500 -388.97098 -388.97098 -0.0009547514 -0.0010843295 -0.00080686806 -0.00097305666 -388.97098 0 455556 -388.97098 -388.97098 0.00027259201 0.0011810324 6.9127038e-05 -0.00043238337 -388.97098 0 Loop time of 0.895836 on 1 procs for 634 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 = -388.96412638 -388.970981659 -388.970981659 Force two-norm initial, final = 0.94944 1.50639e-06 Force max component initial, final = 0.869429 1.405e-06 Final line search alpha, max atom move = 1 1.405e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64867 | 0.64867 | 0.64867 | 0.0 | 72.41 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 12.32 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 1.83 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.06 Other | | 0.1198 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455556 -388.88466 -388.88466 410.86401 313.99557 163.67926 754.91721 -388.88466 0 455600 -388.89195 -388.89195 17.801124 37.805527 9.7081217 5.8897225 -388.89195 0 455700 -388.89244 -388.89244 -1.9576147 -6.4254415 -0.1995286 0.75212604 -388.89244 0 455800 -388.89248 -388.89248 0.86861964 0.72407354 0.94499184 0.93679354 -388.89248 0 455900 -388.89248 -388.89248 1.615646 0.37709634 -0.50415116 4.9739927 -388.89248 0 456000 -388.89248 -388.89248 0.24431672 0.21838707 0.27147569 0.24308741 -388.89248 0 456100 -388.89248 -388.89248 0.030474157 0.10383204 -0.083856986 0.071447414 -388.89248 0 456200 -388.89248 -388.89248 0.013714909 0.072735309 0.0013569095 -0.03294749 -388.89248 0 456266 -388.89248 -388.89248 5.6437029e-05 0.00056288812 -0.00015430605 -0.00023927099 -388.89248 0 Loop time of 0.945078 on 1 procs for 710 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 = -388.884663219 -388.892484629 -388.892484629 Force two-norm initial, final = 1.02694 6.83573e-06 Force max component initial, final = 0.898089 1.61824e-06 Final line search alpha, max atom move = 1 1.61824e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73529 | 0.73529 | 0.73529 | 0.0 | 77.80 Neigh | 0.088841 | 0.088841 | 0.088841 | 0.0 | 9.40 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 4.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.07614 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456266 -388.82629 -388.82629 272.33803 111.66593 106.47666 598.87151 -388.82629 0 456300 -388.83091 -388.83091 9.3020414 -9.3512718 7.6719558 29.58544 -388.83091 0 456400 -388.83183 -388.83183 0.40086859 -0.1457314 0.75393253 0.59440464 -388.83183 0 456500 -388.83185 -388.83185 0.24079343 -0.88280915 0.33105226 1.2741372 -388.83185 0 456600 -388.83185 -388.83185 0.55065698 0.45980396 0.85698982 0.33517716 -388.83185 0 456700 -388.83185 -388.83185 -0.43630447 -0.38251085 -0.39946005 -0.52694252 -388.83185 0 456800 -388.83185 -388.83185 0.048506005 -0.020393861 0.092654706 0.07325717 -388.83185 0 456860 -388.83185 -388.83185 0.025913109 0.034562782 0.022492005 0.020684538 -388.83185 0 Loop time of 0.720317 on 1 procs for 594 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 = -388.826286012 -388.831852504 -388.831852504 Force two-norm initial, final = 0.762412 6.43469e-05 Force max component initial, final = 0.713024 4.11809e-05 Final line search alpha, max atom move = 1 4.11809e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53156 | 0.53156 | 0.53156 | 0.0 | 73.80 Neigh | 0.040169 | 0.040169 | 0.040169 | 0.0 | 5.58 Comm | 0.069981 | 0.069981 | 0.069981 | 0.0 | 9.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.07798 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 456860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456860 -388.78104 -388.78104 171.7782 116.84271 61.989604 336.5023 -388.78104 0 456900 -388.78314 -388.78314 28.279731 10.076192 16.286064 58.476937 -388.78314 0 457000 -388.78335 -388.78335 8.9367948 8.9264598 9.4499586 8.4339662 -388.78335 0 457100 -388.78335 -388.78335 -0.23685432 -0.22695469 -0.26604102 -0.21756726 -388.78335 0 457200 -388.78335 -388.78335 -0.15419775 -0.17480029 -0.15708234 -0.13071063 -388.78335 0 457300 -388.78335 -388.78335 0.0093291304 -0.051164682 -0.028030497 0.10718257 -388.78335 0 457400 -388.78335 -388.78335 0.0034747004 0.0068520767 0.0027591256 0.00081289892 -388.78335 0 457500 -388.78335 -388.78335 -0.00042380191 -0.00052056481 -0.00041662103 -0.00033421988 -388.78335 0 457600 -388.78335 -388.78335 -1.0717543e-07 1.7704895e-06 -2.8800531e-07 -1.8040105e-06 -388.78335 0 457700 -388.78335 -388.78335 3.5345173e-09 1.8710272e-08 -2.1633519e-08 1.35268e-08 -388.78335 0 457732 -388.78335 -388.78335 1.9563986e-09 -3.3258798e-09 2.3100508e-09 6.8850249e-09 -388.78335 0 Loop time of 0.906005 on 1 procs for 872 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 = -388.781039845 -388.783350702 -388.783350702 Force two-norm initial, final = 0.454384 2.36688e-11 Force max component initial, final = 0.400901 8.20241e-12 Final line search alpha, max atom move = 1 8.20241e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75619 | 0.75619 | 0.75619 | 0.0 | 83.46 Neigh | 0.031643 | 0.031643 | 0.031643 | 0.0 | 3.49 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 3.58 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.08474 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 92 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 : 457732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457732 -388.74637 -388.74637 190.06631 227.03562 57.669891 285.49343 -388.74637 0 457800 -388.7483 -388.7483 0.38138803 25.4145 -15.180703 -9.0896321 -388.7483 0 457900 -388.74834 -388.74834 -1.1402319 -5.6219997 -2.3013444 4.5026482 -388.74834 0 458000 -388.74834 -388.74834 -0.00080628219 0.24264585 -0.1207387 -0.124326 -388.74834 0 458100 -388.74835 -388.74835 0.15485828 0.23437933 0.097141996 0.13305353 -388.74835 0 458200 -388.74835 -388.74835 0.12790832 0.1131736 0.14175094 0.12880043 -388.74835 0 458300 -388.74835 -388.74835 0.018337829 0.0084959487 0.026808851 0.019708686 -388.74835 0 458400 -388.74835 -388.74835 0.0020075507 -0.0041414551 0.0033550033 0.0068091037 -388.74835 0 458442 -388.74835 -388.74835 9.9090741e-05 7.9597771e-05 9.6164841e-05 0.00012150961 -388.74835 0 Loop time of 0.91214 on 1 procs for 710 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 = -388.746372038 -388.748345185 -388.748345185 Force two-norm initial, final = 0.456946 5.72127e-07 Force max component initial, final = 0.340253 1.52087e-07 Final line search alpha, max atom move = 1 1.52087e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77124 | 0.77124 | 0.77124 | 0.0 | 84.55 Neigh | 0.039636 | 0.039636 | 0.039636 | 0.0 | 4.35 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 1.69 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.07 Other | | 0.08514 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 458442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458442 -388.72888 -388.72888 189.05733 326.35354 47.404168 193.41428 -388.72888 0 458500 -388.73001 -388.73001 -9.9392565 -11.634632 -12.241305 -5.9418319 -388.73001 0 458600 -388.73007 -388.73007 -0.10577483 0.063883186 -0.036627456 -0.34458023 -388.73007 0 458700 -388.73007 -388.73007 -0.41660681 -0.57125345 -0.36034932 -0.31821768 -388.73007 0 458800 -388.73007 -388.73007 -0.012053429 -0.5604996 0.0097613501 0.51457797 -388.73007 0 458900 -388.73007 -388.73007 -0.0039615762 -0.0047207161 -0.0037275574 -0.0034364552 -388.73007 0 459000 -388.73007 -388.73007 -0.00089341583 -0.00077388833 -0.00095144918 -0.00095490997 -388.73007 0 459100 -388.73007 -388.73007 -7.5139554e-07 -2.0634079e-06 -4.4277083e-07 2.5199207e-07 -388.73007 0 459141 -388.73007 -388.73007 1.7324771e-06 1.4942175e-06 1.9404563e-06 1.7627574e-06 -388.73007 0 Loop time of 0.884801 on 1 procs for 699 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 = -388.728878353 -388.730067761 -388.730067761 Force two-norm initial, final = 0.463863 3.60073e-09 Force max component initial, final = 0.389113 2.31494e-09 Final line search alpha, max atom move = 1 2.31494e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74605 | 0.74605 | 0.74605 | 0.0 | 84.32 Neigh | 0.040922 | 0.040922 | 0.040922 | 0.0 | 4.63 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.70 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.08202 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 459141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459141 -388.72439 -388.72439 0.90469386 15.785843 2.6536018 -15.725363 -388.72439 0 459200 -388.7244 -388.7244 -1.5317879e-05 0.0018664195 0.0021625892 -0.0040749624 -388.7244 0 459300 -388.7244 -388.7244 -0.0096948375 -0.004065334 -0.015513254 -0.0095059242 -388.7244 0 459336 -388.7244 -388.7244 -3.300432e-05 -0.00022546408 0.0006622795 -0.00053582838 -388.7244 0 Loop time of 0.253795 on 1 procs for 195 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724388055 -388.724404998 -388.724404998 Force two-norm initial, final = 0.0304923 3.95192e-06 Force max component initial, final = 0.0188292 8.58477e-07 Final line search alpha, max atom move = 1 8.58477e-07 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20971 | 0.20971 | 0.20971 | 0.0 | 82.63 Neigh | 0.0036898 | 0.0036898 | 0.0036898 | 0.0 | 1.45 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 11.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.06 Other | | 0.01204 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 459336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459336 -388.72758 -388.72758 -54.157488 -15.627576 -44.961178 -101.88371 -388.72758 0 459400 -388.72773 -388.72773 -3.2867268 -2.9754245 -2.4490662 -4.4356897 -388.72773 0 459500 -388.72774 -388.72774 2.406806 2.4110564 2.3259956 2.483366 -388.72774 0 459600 -388.72774 -388.72774 -1.0735293 -1.0392223 -0.7711983 -1.4101673 -388.72774 0 459700 -388.72774 -388.72774 -0.077230738 -0.08437307 -0.0905967 -0.056722442 -388.72774 0 459800 -388.72774 -388.72774 0.016378998 -0.020217589 0.087713413 -0.018358832 -388.72774 0 459900 -388.72774 -388.72774 -1.8931562e-05 -5.5506745e-05 -1.9639252e-05 1.835131e-05 -388.72774 0 460000 -388.72774 -388.72774 -3.5855614e-07 -1.8862101e-06 1.9442271e-06 -1.1336854e-06 -388.72774 0 460100 -388.72774 -388.72774 -1.2108031e-08 1.2023499e-08 -6.4031783e-09 -4.1944413e-08 -388.72774 0 460200 -388.72774 -388.72774 -1.827778e-09 -7.8137211e-09 4.6028491e-09 -2.2724621e-09 -388.72774 0 460252 -388.72774 -388.72774 9.1660944e-10 1.3297643e-09 1.6290909e-09 -2.0902683e-10 -388.72774 0 Loop time of 1.20575 on 1 procs for 916 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 = -388.727581428 -388.727741907 -388.727741907 Force two-norm initial, final = 0.135962 3.03627e-12 Force max component initial, final = 0.121528 1.9429e-12 Final line search alpha, max atom move = 1 1.9429e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96681 | 0.96681 | 0.96681 | 0.0 | 80.18 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 3.83 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.20 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.08 Other | | 0.165 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 460252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460252 -388.74326 -388.74326 -233.43311 -324.45127 -89.588056 -286.26 -388.74326 0 460300 -388.74485 -388.74485 32.48369 -0.17324678 33.307199 64.317117 -388.74485 0 460400 -388.74498 -388.74498 -10.336503 -16.400279 -7.7439011 -6.8653279 -388.74498 0 460500 -388.74499 -388.74499 -2.2270662 -1.0292305 -4.1333867 -1.5185814 -388.74499 0 460600 -388.74499 -388.74499 -2.1680694 -0.92312447 -3.0194039 -2.5616797 -388.74499 0 460700 -388.745 -388.745 0.18692504 0.062319544 0.45654456 0.041911018 -388.745 0 460800 -388.745 -388.745 -0.0058780951 0.040679288 0.0063505195 -0.064664092 -388.745 0 460900 -388.745 -388.745 0.050068149 0.048135536 0.05702143 0.045047482 -388.745 0 461000 -388.745 -388.745 0.00053728727 -0.0059429496 0.0024963521 0.0050584593 -388.745 0 461100 -388.745 -388.745 1.0336399e-05 2.2840639e-05 -9.7775216e-06 1.7946079e-05 -388.745 0 461195 -388.745 -388.745 -2.1882081e-06 -2.5273187e-06 -1.7826625e-06 -2.2546432e-06 -388.745 0 Loop time of 1.21965 on 1 procs for 943 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 = -388.743260447 -388.744995804 -388.744995804 Force two-norm initial, final = 0.534657 4.85924e-09 Force max component initial, final = 0.386953 3.01357e-09 Final line search alpha, max atom move = 1 3.01357e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98611 | 0.98611 | 0.98611 | 0.0 | 80.85 Neigh | 0.090884 | 0.090884 | 0.090884 | 0.0 | 7.45 Comm | 0.03352 | 0.03352 | 0.03352 | 0.0 | 2.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.1081 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 Neighbor list builds = 103 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 : 461195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461195 -388.77776 -388.77776 -227.16105 -238.65359 -93.595142 -349.23441 -388.77776 0 461200 -388.77905 -388.77905 23.854123 72.216745 -192.13037 191.476 -388.77905 0 461300 -388.78011 -388.78011 -9.6603495 -10.758949 -13.385881 -4.8362186 -388.78011 0 461400 -388.78012 -388.78012 0.16209376 1.5030893 -2.2302036 1.2133957 -388.78012 0 461500 -388.78012 -388.78012 -0.038430239 0.0095070871 -0.025506352 -0.099291454 -388.78012 0 461600 -388.78012 -388.78012 -0.013371412 -0.014999902 -0.012685478 -0.012428856 -388.78012 0 461700 -388.78012 -388.78012 1.3820972e-05 -1.507342e-05 8.7455301e-05 -3.0918966e-05 -388.78012 0 461800 -388.78012 -388.78012 7.5720567e-06 8.0593604e-06 7.2908464e-06 7.3659632e-06 -388.78012 0 461894 -388.78012 -388.78012 -7.3430229e-07 -8.472521e-07 -6.1263801e-07 -7.4301675e-07 -388.78012 0 Loop time of 0.948632 on 1 procs for 699 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 = -388.777757063 -388.780119496 -388.780119496 Force two-norm initial, final = 0.531126 1.59564e-09 Force max component initial, final = 0.416307 1.0097e-09 Final line search alpha, max atom move = 1 1.0097e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 73.45 Neigh | 0.10199 | 0.10199 | 0.10199 | 0.0 | 10.75 Comm | 0.057588 | 0.057588 | 0.057588 | 0.0 | 6.07 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.07 Other | | 0.09155 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 461894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461894 -388.82678 -388.82678 -191.8167 -117.20009 -90.84283 -367.40717 -388.82678 0 461900 -388.82836 -388.82836 -125.45069 -126.82346 -127.70481 -121.8238 -388.82836 0 462000 -388.82924 -388.82924 1.2276162 -5.2753593 -1.8009232 10.759131 -388.82924 0 462100 -388.82926 -388.82926 0.040646145 -0.29681874 -0.03973504 0.45849222 -388.82926 0 462200 -388.82926 -388.82926 -0.018688158 -0.21578554 0.70296347 -0.5432424 -388.82926 0 462300 -388.82926 -388.82926 -0.05718695 -0.06486678 -0.04288392 -0.063810151 -388.82926 0 462400 -388.82926 -388.82926 -6.1532271e-05 -0.0011668546 -2.1271986e-05 0.0010035297 -388.82926 0 462500 -388.82926 -388.82926 2.6101775e-06 -5.9159206e-05 0.00014824272 -8.1252981e-05 -388.82926 0 462600 -388.82926 -388.82926 7.2929682e-06 7.4045174e-06 7.695674e-06 6.7787131e-06 -388.82926 0 462700 -388.82926 -388.82926 1.2522381e-07 4.0845444e-08 1.0266433e-07 2.3216165e-07 -388.82926 0 462800 -388.82926 -388.82926 1.0679644e-08 1.7206644e-08 3.9910351e-08 -2.5078062e-08 -388.82926 0 462823 -388.82926 -388.82926 -3.1071926e-09 -1.3719261e-09 -1.2371285e-09 -6.7125232e-09 -388.82926 0 Loop time of 1.21462 on 1 procs for 929 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 = -388.826779882 -388.829258681 -388.829258681 Force two-norm initial, final = 0.492874 1.86338e-11 Force max component initial, final = 0.437776 7.99848e-12 Final line search alpha, max atom move = 1 7.99848e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98536 | 0.98536 | 0.98536 | 0.0 | 81.12 Neigh | 0.058758 | 0.058758 | 0.058758 | 0.0 | 4.84 Comm | 0.033219 | 0.033219 | 0.033219 | 0.0 | 2.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.1363 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462823 -388.88592 -388.88592 -199.65941 -98.452435 -89.695396 -410.83039 -388.88592 0 462900 -388.88888 -388.88888 10.937281 19.052313 -0.82657707 14.586108 -388.88888 0 463000 -388.88896 -388.88896 0.72336789 2.5638542 2.6551837 -3.0489343 -388.88896 0 463100 -388.88896 -388.88896 -0.090314585 -0.092014299 0.022746926 -0.20167638 -388.88896 0 463200 -388.88896 -388.88896 -0.0039698614 -0.0016294173 -0.0043751411 -0.0059050256 -388.88896 0 463300 -388.88896 -388.88896 0.0016629751 0.00075911153 0.0029089238 0.0013208901 -388.88896 0 463400 -388.88896 -388.88896 -2.8899444e-05 -2.4770564e-05 -4.2217663e-05 -1.9710106e-05 -388.88896 0 463500 -388.88896 -388.88896 1.2768391e-05 1.3219369e-05 6.0600955e-06 1.9025709e-05 -388.88896 0 463600 -388.88896 -388.88896 -3.8992119e-10 1.3321392e-07 -2.0572508e-07 7.1341403e-08 -388.88896 0 463700 -388.88896 -388.88896 -2.234637e-10 -8.4009415e-10 2.0223334e-10 -3.2530301e-11 -388.88896 0 463800 -388.88896 -388.88896 -3.0548339e-09 -2.6337961e-09 -3.2403839e-09 -3.2903216e-09 -388.88896 0 463829 -388.88896 -388.88896 3.1703067e-09 3.5604741e-09 2.1929222e-09 3.7575237e-09 -388.88896 0 Loop time of 1.36321 on 1 procs for 1006 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 = -388.885918019 -388.88896272 -388.88896272 Force two-norm initial, final = 0.540543 7.31047e-12 Force max component initial, final = 0.48934 4.4758e-12 Final line search alpha, max atom move = 1 4.4758e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 81.20 Neigh | 0.084783 | 0.084783 | 0.084783 | 0.0 | 6.22 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 3.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.1182 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 117 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 : 463829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463829 -388.95581 -388.95581 -303.35326 -267.90865 -125.32794 -516.82318 -388.95581 0 463900 -388.96045 -388.96045 0.12932328 2.2503828 -1.6507367 -0.21167626 -388.96045 0 464000 -388.96053 -388.96053 -0.41437378 -0.35957832 0.014823273 -0.89836629 -388.96053 0 464100 -388.96053 -388.96053 -0.028215231 -0.064494998 0.10814175 -0.12829245 -388.96053 0 464200 -388.96053 -388.96053 0.0069479231 0.0087968616 0.010236794 0.001810114 -388.96053 0 464231 -388.96053 -388.96053 -0.023698822 -0.023083692 -0.024696708 -0.023316065 -388.96053 0 Loop time of 0.582697 on 1 procs for 402 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 = -388.955805679 -388.9605339 -388.9605339 Force two-norm initial, final = 0.739783 5.49319e-05 Force max component initial, final = 0.615367 2.93881e-05 Final line search alpha, max atom move = 1 2.93881e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 79.18 Neigh | 0.055005 | 0.055005 | 0.055005 | 0.0 | 9.44 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 4.51 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.03964 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 464231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464231 -389.04072 -389.04072 -281.51045 -216.02621 -102.1183 -526.38685 -389.04072 0 464300 -389.04594 -389.04594 -11.239637 -13.88298 -16.81206 -3.0238699 -389.04594 0 464400 -389.0461 -389.0461 -0.054913096 0.056215008 0.03288664 -0.25384094 -389.0461 0 464500 -389.04611 -389.04611 -0.12232891 0.42406831 -0.49844137 -0.29261366 -389.04611 0 464600 -389.04611 -389.04611 0.043192967 0.12299626 0.042441577 -0.035858933 -389.04611 0 464700 -389.04611 -389.04611 -0.00088790515 0.0042136408 -0.0087674299 0.0018900736 -389.04611 0 464800 -389.04611 -389.04611 -4.5431373e-06 -1.0535742e-05 -8.0770854e-07 -2.2859611e-06 -389.04611 0 464865 -389.04611 -389.04611 1.382092e-05 1.257019e-05 6.7203788e-06 2.2172191e-05 -389.04611 0 Loop time of 0.849126 on 1 procs for 634 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 = -389.040718789 -389.046106897 -389.046106897 Force two-norm initial, final = 0.72401 3.26865e-08 Force max component initial, final = 0.626432 2.63864e-08 Final line search alpha, max atom move = 1 2.63864e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64013 | 0.64013 | 0.64013 | 0.0 | 75.39 Neigh | 0.097898 | 0.097898 | 0.097898 | 0.0 | 11.53 Comm | 0.050414 | 0.050414 | 0.050414 | 0.0 | 5.94 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.05998 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464865 -389.13729 -389.13729 -329.3831 -151.50709 -61.268515 -775.3737 -389.13729 0 464900 -389.14431 -389.14431 2.0827142 19.056319 41.448404 -54.256581 -389.14431 0 465000 -389.14492 -389.14492 8.4707592 8.3455636 10.229173 6.8375407 -389.14492 0 465100 -389.14494 -389.14494 -0.24689846 -1.7597749 -0.36009247 1.379172 -389.14494 0 465200 -389.14494 -389.14494 -0.0050225495 0.31533674 -0.011305315 -0.31909908 -389.14494 0 465300 -389.14494 -389.14494 0.073254937 0.060542806 0.10501532 0.054206681 -389.14494 0 465400 -389.14494 -389.14494 0.016222779 0.018814873 0.015927369 0.013926096 -389.14494 0 465500 -389.14494 -389.14494 0.0021752747 0.00028819294 0.0033352494 0.0029023816 -389.14494 0 465600 -389.14494 -389.14494 -0.00013890445 -5.527707e-05 -0.00026085767 -0.00010057861 -389.14494 0 465700 -389.14494 -389.14494 -7.3222532e-06 3.3082546e-06 -1.5501168e-05 -9.7738461e-06 -389.14494 0 465800 -389.14494 -389.14494 1.7886154e-07 1.7311668e-07 3.8831649e-07 -2.4848545e-08 -389.14494 0 465900 -389.14494 -389.14494 2.7584632e-08 4.2256274e-08 -1.8119038e-08 5.861666e-08 -389.14494 0 466000 -389.14494 -389.14494 3.2043802e-09 3.2949151e-09 1.8015247e-09 4.5167009e-09 -389.14494 0 466046 -389.14494 -389.14494 -1.1989373e-09 -1.9465371e-09 -8.4562125e-10 -8.0465363e-10 -389.14494 0 Loop time of 1.65202 on 1 procs for 1181 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 = -389.137289218 -389.144942316 -389.144942316 Force two-norm initial, final = 0.974982 2.84942e-12 Force max component initial, final = 0.922221 2.31366e-12 Final line search alpha, max atom move = 1 2.31366e-12 Iterations, force evaluations = 1181 2361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 81.31 Neigh | 0.072594 | 0.072594 | 0.072594 | 0.0 | 4.39 Comm | 0.049154 | 0.049154 | 0.049154 | 0.0 | 2.98 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.07 Other | | 0.1857 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 98 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 : 466046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466046 -389.24113 -389.24113 -259.99891 -64.625641 -29.837274 -685.53382 -389.24113 0 466100 -389.24712 -389.24712 62.750592 42.414848 106.02124 39.815689 -389.24712 0 466200 -389.24736 -389.24736 7.3691072 10.271296 4.6129189 7.2231068 -389.24736 0 466300 -389.24736 -389.24736 -0.80214448 -0.89390271 -0.89152616 -0.62100456 -389.24736 0 466400 -389.24736 -389.24736 -1.1712514 -0.45287768 -1.6026319 -1.4582447 -389.24736 0 466500 -389.24736 -389.24736 -0.086758716 -0.090962868 -0.14939223 -0.019921049 -389.24736 0 466600 -389.24736 -389.24736 -0.073107706 -0.069395668 -0.016851497 -0.13307595 -389.24736 0 466700 -389.24736 -389.24736 -0.032968468 -0.043927087 -0.062469126 0.0074908101 -389.24736 0 466800 -389.24736 -389.24736 -9.9910828e-05 -0.00030851064 -9.9592311e-05 0.00010837047 -389.24736 0 466898 -389.24736 -389.24736 0.0004222529 4.7024374e-05 0.00030715334 0.000912581 -389.24736 0 Loop time of 1.22924 on 1 procs for 852 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 = -389.241125979 -389.247363875 -389.247363875 Force two-norm initial, final = 0.856388 1.14856e-06 Force max component initial, final = 0.814876 1.08505e-06 Final line search alpha, max atom move = 1 1.08505e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99464 | 0.99464 | 0.99464 | 0.0 | 80.91 Neigh | 0.092026 | 0.092026 | 0.092026 | 0.0 | 7.49 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 2.20 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1145 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466898 -389.33709 -389.33709 -232.52287 -85.618773 -45.079089 -566.87076 -389.33709 0 466900 -389.33737 -389.33737 -72.609332 -117.99032 -130.14036 30.302683 -389.33737 0 467000 -389.34178 -389.34178 -1.5541255 -1.4204921 -1.3472973 -1.894587 -389.34178 0 467100 -389.34182 -389.34182 0.33424649 0.14520059 0.14447414 0.71306474 -389.34182 0 467200 -389.34182 -389.34182 0.057900114 -0.055350919 0.18293203 0.046119235 -389.34182 0 467300 -389.34182 -389.34182 0.0053669971 0.0070078741 -0.0036012881 0.012694405 -389.34182 0 467400 -389.34182 -389.34182 0.017243006 0.017456164 0.019262915 0.01500994 -389.34182 0 467500 -389.34182 -389.34182 0.0043976056 0.0039387216 0.0039734079 0.0052806873 -389.34182 0 467600 -389.34182 -389.34182 0.0008631263 0.0038385445 0.00081144605 -0.0020606117 -389.34182 0 467700 -389.34182 -389.34182 -1.2353753e-05 0.00011822463 -0.00014918084 -6.105048e-06 -389.34182 0 467800 -389.34182 -389.34182 -1.1940354e-07 -1.1850047e-07 -1.3576891e-07 -1.0394123e-07 -389.34182 0 467900 -389.34182 -389.34182 -6.2595123e-08 -3.1931881e-08 -8.6998384e-08 -6.8855103e-08 -389.34182 0 468000 -389.34182 -389.34182 1.5483131e-10 2.6334175e-09 -5.9952151e-10 -1.569402e-09 -389.34182 0 Loop time of 1.47313 on 1 procs for 1102 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 = -389.337088326 -389.341819406 -389.341819406 Force two-norm initial, final = 0.722861 5.58335e-12 Force max component initial, final = 0.673539 3.12755e-12 Final line search alpha, max atom move = 1 3.12755e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.23 | 1.23 | 1.23 | 0.0 | 83.49 Neigh | 0.067013 | 0.067013 | 0.067013 | 0.0 | 4.55 Comm | 0.041657 | 0.041657 | 0.041657 | 0.0 | 2.83 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.07 Other | | 0.1332 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 106 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 : 468000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468000 -389.41271 -389.41271 -212.31151 -129.99968 -88.504493 -418.43037 -389.41271 0 468100 -389.41592 -389.41592 -0.30087804 1.8506727 -4.4959626 1.7426558 -389.41592 0 468200 -389.41593 -389.41593 2.1585687 2.9060596 -0.82307946 4.392726 -389.41593 0 468300 -389.41593 -389.41593 0.24444047 0.23379184 0.27470445 0.22482511 -389.41593 0 468400 -389.41593 -389.41593 0.065058448 0.064780611 0.072389103 0.05800563 -389.41593 0 468500 -389.41593 -389.41593 0.0013633866 0.0014852117 0.0021199309 0.0004850173 -389.41593 0 468600 -389.41593 -389.41593 0.00015907214 -0.00063968782 0.00019783946 0.00091906478 -389.41593 0 468700 -389.41593 -389.41593 3.4445794e-06 7.0262689e-05 -4.8529341e-05 -1.139961e-05 -389.41593 0 468800 -389.41593 -389.41593 -9.2489563e-09 -5.091456e-07 -9.5308396e-09 4.9092957e-07 -389.41593 0 468900 -389.41593 -389.41593 8.2150541e-08 8.2531386e-08 9.6857967e-08 6.7062269e-08 -389.41593 0 468949 -389.41593 -389.41593 7.9532694e-10 7.6918014e-10 4.9827634e-10 1.1185243e-09 -389.41593 0 Loop time of 1.40421 on 1 procs for 949 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412709036 -389.415934646 -389.415934646 Force two-norm initial, final = 0.567156 3.17711e-12 Force max component initial, final = 0.497011 1.32868e-12 Final line search alpha, max atom move = 1 1.32868e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 82.05 Neigh | 0.035554 | 0.035554 | 0.035554 | 0.0 | 2.53 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 1.68 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.07 Other | | 0.1917 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 468949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468949 -389.46074 -389.46074 -84.782712 -25.37088 -44.220915 -184.75634 -389.46074 0 469000 -389.46189 -389.46189 1.8497083 2.0319289 2.0599212 1.4572749 -389.46189 0 469100 -389.46192 -389.46192 -1.7625949 -1.9551521 -4.1268238 0.79419133 -389.46192 0 469200 -389.46192 -389.46192 -0.67780485 0.11869103 -1.1092688 -1.0428368 -389.46192 0 469300 -389.46192 -389.46192 -0.017620809 -0.022092051 -0.029091141 -0.001679234 -389.46192 0 469400 -389.46192 -389.46192 -0.0098024596 -0.017616863 -0.0067510669 -0.0050394493 -389.46192 0 469500 -389.46192 -389.46192 1.7174048e-06 -3.9843592e-06 2.3230617e-06 6.8135119e-06 -389.46192 0 469600 -389.46192 -389.46192 4.4230348e-06 6.5179962e-06 3.8189155e-06 2.9321928e-06 -389.46192 0 469700 -389.46192 -389.46192 8.5873919e-08 5.3029551e-08 1.1701112e-07 8.7581085e-08 -389.46192 0 469800 -389.46192 -389.46192 2.1148973e-09 1.9359324e-09 1.0403482e-09 3.3684113e-09 -389.46192 0 469895 -389.46192 -389.46192 -1.0829577e-09 -2.9827049e-09 -1.4640733e-09 1.1979053e-09 -389.46192 0 Loop time of 1.53384 on 1 procs for 946 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460735507 -389.461916949 -389.461916949 Force two-norm initial, final = 0.259358 4.41667e-12 Force max component initial, final = 0.219389 3.54105e-12 Final line search alpha, max atom move = 1 3.54105e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2965 | 1.2965 | 1.2965 | 0.0 | 84.53 Neigh | 0.045046 | 0.045046 | 0.045046 | 0.0 | 2.94 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 1.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.07 Other | | 0.1656 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 469895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469895 -389.47471 -389.47471 12.618153 63.661449 7.3061276 -33.113119 -389.47471 0 469900 -389.47473 -389.47473 -37.318607 0.36420356 -43.478647 -68.841377 -389.47473 0 470000 -389.47474 -389.47474 0.38828867 -0.029755173 0.53716983 0.65745135 -389.47474 0 470100 -389.47474 -389.47474 0.37662366 0.28362188 0.46399731 0.38225179 -389.47474 0 470200 -389.47474 -389.47474 0.023112226 -0.031559061 -0.0051525897 0.10604833 -389.47474 0 470300 -389.47474 -389.47474 0.10317533 0.10574949 0.079380646 0.12439585 -389.47474 0 470400 -389.47474 -389.47474 0.0024487329 0.0030432079 0.0020462378 0.0022567531 -389.47474 0 470500 -389.47474 -389.47474 4.0030466e-06 2.4807266e-05 2.9676433e-05 -4.2474559e-05 -389.47474 0 470600 -389.47474 -389.47474 8.6139544e-08 -1.5994305e-05 9.6050248e-06 6.6476984e-06 -389.47474 0 470700 -389.47474 -389.47474 4.441144e-07 3.5095491e-07 5.3736889e-07 4.4401941e-07 -389.47474 0 470800 -389.47474 -389.47474 8.4438419e-10 -3.9830031e-10 2.3822336e-10 2.6932295e-09 -389.47474 0 Loop time of 1.38981 on 1 procs for 905 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 = -389.474712166 -389.474743764 -389.474743764 Force two-norm initial, final = 0.0878036 5.47884e-12 Force max component initial, final = 0.0755845 3.19786e-12 Final line search alpha, max atom move = 1 3.19786e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 81.37 Neigh | 0.0043137 | 0.0043137 | 0.0043137 | 0.0 | 0.31 Comm | 0.049368 | 0.049368 | 0.049368 | 0.0 | 3.55 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.07 Other | | 0.204 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 470800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470800 -389.45362 -389.45362 -10.135183 40.857018 -82.340205 11.077639 -389.45362 0 470900 -389.45406 -389.45406 0.0080911959 0.007874673 0.014819214 0.0015797011 -389.45406 0 470971 -389.45406 -389.45406 -0.0011677428 -0.0023111484 -0.00039715075 -0.00079492917 -389.45406 0 Loop time of 0.270534 on 1 procs for 171 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 = -389.453622712 -389.454062795 -389.454062795 Force two-norm initial, final = 0.141855 8.2862e-06 Force max component initial, final = 0.0977627 2.74386e-06 Final line search alpha, max atom move = 1 2.74386e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23472 | 0.23472 | 0.23472 | 0.0 | 86.76 Neigh | 0.0047987 | 0.0047987 | 0.0047987 | 0.0 | 1.77 Comm | 0.0047843 | 0.0047843 | 0.0047843 | 0.0 | 1.77 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.08 Other | | 0.026 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 470971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470971 -389.40299 -389.40299 96.439271 81.881521 -42.606338 250.04263 -389.40299 0 471000 -389.40464 -389.40464 6.5361935 23.319166 48.423264 -52.13385 -389.40464 0 471100 -389.4047 -389.4047 1.7193916 3.6678849 -0.023769189 1.5140592 -389.4047 0 471200 -389.4047 -389.4047 0.38453925 0.33408917 0.8942286 -0.074700028 -389.4047 0 471300 -389.4047 -389.4047 0.21703017 0.44202498 -0.052488688 0.26155423 -389.4047 0 471400 -389.4047 -389.4047 -0.011017594 -0.016558763 -0.0096503794 -0.0068436396 -389.4047 0 471500 -389.4047 -389.4047 -2.5407319e-05 -0.00036866944 -0.0001009761 0.00039342359 -389.4047 0 471600 -389.4047 -389.4047 -6.0874884e-07 3.945316e-06 -1.3779728e-06 -4.3935896e-06 -389.4047 0 471700 -389.4047 -389.4047 -1.1664664e-09 -4.8656503e-08 6.0005997e-08 -1.4848894e-08 -389.4047 0 471800 -389.4047 -389.4047 1.8809728e-09 6.3108529e-10 8.4887218e-10 4.1629611e-09 -389.4047 0 471825 -389.4047 -389.4047 5.1876756e-10 2.4341586e-09 1.5157547e-09 -2.3936106e-09 -389.4047 0 Loop time of 1.5659 on 1 procs for 854 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402989126 -389.404701892 -389.404701892 Force two-norm initial, final = 0.356772 7.6284e-12 Force max component initial, final = 0.296873 2.89047e-12 Final line search alpha, max atom move = 1 2.89047e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 79.08 Neigh | 0.061634 | 0.061634 | 0.061634 | 0.0 | 3.94 Comm | 0.099814 | 0.099814 | 0.099814 | 0.0 | 6.37 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1652 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 471825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471825 -389.33059 -389.33059 155.87123 47.773738 19.392103 400.44786 -389.33059 0 471900 -389.33345 -389.33345 0.9641854 0.3401125 -0.64714035 3.1995841 -389.33345 0 472000 -389.33348 -389.33348 -0.18297058 -0.17264428 -0.26399443 -0.11227303 -389.33348 0 472100 -389.33348 -389.33348 -0.76550317 -1.3267661 0.13048587 -1.1002293 -389.33348 0 472200 -389.33348 -389.33348 0.02874233 0.018188477 0.053156948 0.014881564 -389.33348 0 472300 -389.33348 -389.33348 0.0002513661 -0.0027488352 0.00043069482 0.0030722386 -389.33348 0 472400 -389.33348 -389.33348 -1.1026401e-05 -2.9688222e-05 2.3428672e-05 -2.6819653e-05 -389.33348 0 472500 -389.33348 -389.33348 1.9988173e-06 -5.3058102e-05 7.6455735e-06 5.140898e-05 -389.33348 0 472600 -389.33348 -389.33348 -3.6997794e-08 -1.1762278e-07 1.8758059e-08 -1.2128662e-08 -389.33348 0 472700 -389.33348 -389.33348 -4.2655356e-08 -2.4867102e-08 -3.9813104e-08 -6.3285863e-08 -389.33348 0 472800 -389.33348 -389.33348 -7.0513888e-09 -6.365315e-09 -8.1765665e-09 -6.6122849e-09 -389.33348 0 472814 -389.33348 -389.33348 -2.8023742e-09 -3.5103737e-09 -2.9530755e-09 -1.9436735e-09 -389.33348 0 Loop time of 1.29075 on 1 procs for 989 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 = -389.330592848 -389.333477076 -389.333477076 Force two-norm initial, final = 0.522478 6.68436e-12 Force max component initial, final = 0.475515 4.16973e-12 Final line search alpha, max atom move = 1 4.16973e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 81.54 Neigh | 0.057625 | 0.057625 | 0.057625 | 0.0 | 4.46 Comm | 0.058334 | 0.058334 | 0.058334 | 0.0 | 4.52 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.1213 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 472814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472814 -389.24491 -389.24491 203.26198 35.106877 64.85069 509.82838 -389.24491 0 472900 -389.24876 -389.24876 2.0559512 1.8912538 10.210112 -5.9335123 -389.24876 0 473000 -389.2488 -389.2488 0.39052044 -1.6005496 0.91493367 1.8571773 -389.2488 0 473100 -389.2488 -389.2488 0.048581699 0.13049208 -0.0040708407 0.019323859 -389.2488 0 473200 -389.2488 -389.2488 0.077790472 0.048485681 0.066986535 0.1178992 -389.2488 0 473300 -389.2488 -389.2488 -0.0005213907 -0.010547761 0.0065576181 0.0024259708 -389.2488 0 473400 -389.2488 -389.2488 -0.00016516722 -0.00016377484 -0.00014764663 -0.0001840802 -389.2488 0 473500 -389.2488 -389.2488 -2.0405486e-07 -4.7638811e-07 1.9345998e-07 -3.2923646e-07 -389.2488 0 473518 -389.2488 -389.2488 -7.8658502e-08 -8.3227251e-07 5.7343436e-07 2.2862651e-08 -389.2488 0 Loop time of 0.983746 on 1 procs for 704 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244913768 -389.248801349 -389.248801349 Force two-norm initial, final = 0.655106 1.88443e-09 Force max component initial, final = 0.605534 9.88925e-10 Final line search alpha, max atom move = 1 9.88925e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84908 | 0.84908 | 0.84908 | 0.0 | 86.31 Neigh | 0.01033 | 0.01033 | 0.01033 | 0.0 | 1.05 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 4.44 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.0798 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473518 -389.19337 -389.19337 145.3916 9.1528645 78.988099 348.03384 -389.19337 0 473600 -389.19487 -389.19487 -0.80644457 0.9612154 1.4138359 -4.794385 -389.19487 0 473700 -389.19488 -389.19488 0.39917507 0.27770497 0.82510325 0.094716977 -389.19488 0 473800 -389.19488 -389.19488 0.4795469 -0.062536692 0.64671553 0.85446184 -389.19488 0 473900 -389.19488 -389.19488 0.046778084 0.53196698 -0.14683086 -0.24480186 -389.19488 0 474000 -389.19488 -389.19488 0.034043971 0.035859188 0.0090921464 0.057180578 -389.19488 0 474100 -389.19488 -389.19488 0.0033129242 0.0092760057 -0.0028660828 0.0035288496 -389.19488 0 474200 -389.19488 -389.19488 0.00011614918 0.00013238049 0.00012701181 8.9055226e-05 -389.19488 0 474300 -389.19488 -389.19488 -1.0735857e-07 -1.3930978e-07 -1.8622104e-07 3.4551163e-09 -389.19488 0 474400 -389.19488 -389.19488 -9.3012324e-09 1.8946874e-08 -1.2320564e-08 -3.4530007e-08 -389.19488 0 474412 -389.19488 -389.19488 -3.7485548e-08 -3.2448029e-08 -4.1931559e-08 -3.8077056e-08 -389.19488 0 Loop time of 1.149 on 1 procs for 894 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 = -389.193370029 -389.194880898 -389.194880898 Force two-norm initial, final = 0.446187 7.94185e-11 Force max component initial, final = 0.413491 4.98271e-11 Final line search alpha, max atom move = 1 4.98271e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88227 | 0.88227 | 0.88227 | 0.0 | 76.79 Neigh | 0.024393 | 0.024393 | 0.024393 | 0.0 | 2.12 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 3.09 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.2058 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 474412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474412 -389.09537 -389.09537 270.08396 74.815816 116.98712 618.44895 -389.09537 0 474500 -389.10037 -389.10037 2.4937227 3.7881648 3.743715 -0.05071154 -389.10037 0 474600 -389.10042 -389.10042 -0.68509738 0.049527873 -1.3239029 -0.78091716 -389.10042 0 474700 -389.10042 -389.10042 0.027117717 0.011616018 0.020064666 0.049672466 -389.10042 0 474800 -389.10042 -389.10042 -0.028134012 0.0086775821 -0.066520791 -0.026558826 -389.10042 0 474900 -389.10042 -389.10042 -9.9939803e-05 -9.2071522e-05 -8.8594269e-05 -0.00011915362 -389.10042 0 475000 -389.10042 -389.10042 -7.8929066e-07 -3.5111458e-07 3.7087016e-07 -2.3876276e-06 -389.10042 0 475100 -389.10042 -389.10042 -5.3216373e-07 -1.3078009e-07 9.8242838e-07 -2.4481395e-06 -389.10042 0 475200 -389.10042 -389.10042 -7.5279547e-09 1.8630381e-08 -5.3216317e-08 1.2002072e-08 -389.10042 0 475232 -389.10042 -389.10042 9.0235519e-10 3.2223458e-09 2.0418124e-09 -2.5570927e-09 -389.10042 0 Loop time of 1.16298 on 1 procs for 820 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095369208 -389.10042044 -389.10042044 Force two-norm initial, final = 0.796276 1.14456e-11 Force max component initial, final = 0.734917 3.83102e-12 Final line search alpha, max atom move = 1 3.83102e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97764 | 0.97764 | 0.97764 | 0.0 | 84.06 Neigh | 0.057676 | 0.057676 | 0.057676 | 0.0 | 4.96 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.60 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.1082 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475232 -389.0076 -389.0076 330.63515 184.31125 152.59885 654.99534 -389.0076 0 475300 -389.01302 -389.01302 91.313092 96.350417 179.03703 -1.4481708 -389.01302 0 475400 -389.01319 -389.01319 0.092308608 0.082702993 0.093102015 0.10112082 -389.01319 0 475500 -389.01319 -389.01319 -0.070029102 -0.12901532 -0.0032247578 -0.077847228 -389.01319 0 475600 -389.01319 -389.01319 -0.01776193 0.12020857 0.011618523 -0.18511288 -389.01319 0 475609 -389.01319 -389.01319 0.018933297 -0.010725755 0.045971656 0.021553989 -389.01319 0 Loop time of 0.57398 on 1 procs for 377 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 = -389.007595338 -389.013191046 -389.013191046 Force two-norm initial, final = 0.867045 7.1066e-05 Force max component initial, final = 0.778659 5.46858e-05 Final line search alpha, max atom move = 1 5.46858e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45061 | 0.45061 | 0.45061 | 0.0 | 78.51 Neigh | 0.075114 | 0.075114 | 0.075114 | 0.0 | 13.09 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 3.49 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.07 Other | | 0.02777 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 96 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 : 475609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475609 -388.93641 -388.93641 341.32234 246.39982 150.99603 626.57116 -388.93641 0 475700 -388.94161 -388.94161 -13.434605 -15.141812 -5.4721003 -19.689904 -388.94161 0 475800 -388.9417 -388.9417 -0.61260447 0.011407969 -0.96761881 -0.88160255 -388.9417 0 475900 -388.94171 -388.94171 0.10885639 0.00059565537 0.24279175 0.083181768 -388.94171 0 476000 -388.94171 -388.94171 -0.046298166 -0.053134955 -0.027911362 -0.057848182 -388.94171 0 476072 -388.94171 -388.94171 -0.048098831 -0.048773461 -0.048256807 -0.047266225 -388.94171 0 Loop time of 0.704227 on 1 procs for 463 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 = -388.936413563 -388.941705946 -388.941705946 Force two-norm initial, final = 0.851379 0.000132146 Force max component initial, final = 0.745276 5.80439e-05 Final line search alpha, max atom move = 1 5.80439e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53645 | 0.53645 | 0.53645 | 0.0 | 76.18 Neigh | 0.10476 | 0.10476 | 0.10476 | 0.0 | 14.88 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 1.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.04906 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476072 -388.88144 -388.88144 193.26223 29.296404 78.315433 472.17486 -388.88144 0 476100 -388.88404 -388.88404 7.2553654 -4.0179599 13.670472 12.113584 -388.88404 0 476200 -388.88467 -388.88467 0.64052498 0.85002244 0.54974589 0.5218066 -388.88467 0 476300 -388.88467 -388.88467 -0.22122968 -0.23182563 -0.13416767 -0.29769576 -388.88467 0 476400 -388.88467 -388.88467 -0.29807017 -0.30927675 -0.34453185 -0.2404019 -388.88467 0 476500 -388.88467 -388.88467 -0.061818832 -0.062111302 -0.060503538 -0.062841655 -388.88467 0 476600 -388.88467 -388.88467 -0.034582944 0.059224266 -0.015005427 -0.14796767 -388.88467 0 476700 -388.88467 -388.88467 -0.0039741021 -0.0088397412 -0.011368872 0.0082863065 -388.88467 0 476800 -388.88467 -388.88467 0.014021586 0.0041848134 0.030662649 0.0072172959 -388.88467 0 476900 -388.88467 -388.88467 9.2608046e-05 9.3908554e-05 9.4287707e-05 8.9627879e-05 -388.88467 0 476973 -388.88467 -388.88467 -8.982727e-08 9.38515e-07 -2.4411789e-06 1.2331821e-06 -388.88467 0 Loop time of 1.15892 on 1 procs for 901 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 = -388.881436049 -388.884670392 -388.884670392 Force two-norm initial, final = 0.593058 5.21418e-09 Force max component initial, final = 0.561976 2.90713e-09 Final line search alpha, max atom move = 1 2.90713e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92381 | 0.92381 | 0.92381 | 0.0 | 79.71 Neigh | 0.048454 | 0.048454 | 0.048454 | 0.0 | 4.18 Comm | 0.04388 | 0.04388 | 0.04388 | 0.0 | 3.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.1418 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 476973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476973 -388.83863 -388.83863 182.01343 77.598975 62.591885 405.84944 -388.83863 0 477000 -388.84062 -388.84062 173.15757 184.53356 55.472767 279.46637 -388.84062 0 477100 -388.8413 -388.8413 5.7577896 8.2734349 -7.790178 16.790112 -388.8413 0 477200 -388.84131 -388.84131 0.27635282 0.4229385 0.15573491 0.25038504 -388.84131 0 477300 -388.84131 -388.84131 0.66122337 0.74503204 0.6329809 0.60565717 -388.84131 0 477400 -388.84131 -388.84131 -0.04035067 -0.016110178 -0.050108513 -0.054833319 -388.84131 0 477500 -388.84131 -388.84131 -0.038870269 0.0080623647 -0.10226886 -0.022404316 -388.84131 0 477600 -388.84131 -388.84131 -0.036154565 -0.0026680014 -0.045565189 -0.060230504 -388.84131 0 477700 -388.84131 -388.84131 -0.0025144716 -0.0014556218 -0.0027255565 -0.0033622366 -388.84131 0 477800 -388.84131 -388.84131 -7.8253196e-05 -0.00061368873 0.001440504 -0.0010615748 -388.84131 0 477900 -388.84131 -388.84131 -1.0174259e-07 1.7292044e-08 -9.9308574e-08 -2.2321124e-07 -388.84131 0 478000 -388.84131 -388.84131 -1.2160078e-08 -1.893585e-08 -1.0481118e-08 -7.0632651e-09 -388.84131 0 478100 -388.84131 -388.84131 7.0317288e-09 5.0500229e-09 8.7739099e-09 7.2712536e-09 -388.84131 0 478117 -388.84131 -388.84131 -4.0308963e-09 -3.5998384e-09 -7.7781889e-09 -7.1466166e-10 -388.84131 0 Loop time of 1.48248 on 1 procs for 1144 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 = -388.838632879 -388.841310228 -388.841310228 Force two-norm initial, final = 0.513915 1.14187e-11 Force max component initial, final = 0.483257 9.26749e-12 Final line search alpha, max atom move = 1 9.26749e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2421 | 1.2421 | 1.2421 | 0.0 | 83.78 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 1.99 Comm | 0.05405 | 0.05405 | 0.05405 | 0.0 | 3.65 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.07 Other | | 0.1557 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 478117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478117 -388.81233 -388.81233 142.93368 207.95355 27.451896 193.3956 -388.81233 0 478200 -388.81328 -388.81328 -0.57045833 -1.9478222 2.9846411 -2.7481939 -388.81328 0 478300 -388.8133 -388.8133 0.085834818 -0.065263412 0.2545158 0.068252062 -388.8133 0 478400 -388.8133 -388.8133 0.28248356 0.10836108 0.384671 0.3544186 -388.8133 0 478500 -388.8133 -388.8133 -0.014326877 0.086695997 -0.24679695 0.11712032 -388.8133 0 478600 -388.8133 -388.8133 0.0036512598 0.0027744428 0.0069869733 0.0011923634 -388.8133 0 478700 -388.8133 -388.8133 0.0013720522 0.0014911721 0.0014110041 0.0012139805 -388.8133 0 478800 -388.8133 -388.8133 -0.000159484 -0.00014310318 -0.00017271064 -0.00016263818 -388.8133 0 478825 -388.8133 -388.8133 1.9372576e-08 4.6268983e-08 2.6505983e-08 -1.4657236e-08 -388.8133 0 Loop time of 0.925509 on 1 procs for 708 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 = -388.812330625 -388.813302892 -388.813302892 Force two-norm initial, final = 0.352333 3.98614e-09 Force max component initial, final = 0.247732 9.96685e-10 Final line search alpha, max atom move = 0.5 4.98343e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81791 | 0.81791 | 0.81791 | 0.0 | 88.37 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 1.14 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 1.69 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.08057 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 478825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478825 -388.80156 -388.80156 99.138761 195.97133 12.720582 88.724368 -388.80156 0 478900 -388.80186 -388.80186 -0.93510641 -0.61009033 0.1335725 -2.3288014 -388.80186 0 479000 -388.80186 -388.80186 -1.0046742 -1.515381 -1.3493347 -0.1493069 -388.80186 0 479100 -388.80186 -388.80186 -1.68817 -0.76277895 -2.2788783 -2.0228528 -388.80186 0 479200 -388.80186 -388.80186 0.083998815 -0.48205424 0.46611662 0.26793406 -388.80186 0 479300 -388.80186 -388.80186 -0.019774471 0.062076753 0.042905757 -0.16430592 -388.80186 0 479400 -388.80186 -388.80186 0.0012421879 0.00075246328 -0.0010871757 0.0040612761 -388.80186 0 479500 -388.80186 -388.80186 0.0012497406 0.0015975156 0.0011421396 0.0010095666 -388.80186 0 479600 -388.80186 -388.80186 3.3894637e-05 6.1617559e-05 4.1001382e-06 3.5966214e-05 -388.80186 0 479700 -388.80186 -388.80186 -9.8986753e-08 -8.7189822e-08 -1.1106774e-07 -9.8702699e-08 -388.80186 0 479751 -388.80186 -388.80186 -1.1372162e-07 -9.3290807e-08 -9.5071111e-08 -1.5280293e-07 -388.80186 0 Loop time of 1.214 on 1 procs for 926 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 = -388.801561068 -388.801862463 -388.801862463 Force two-norm initial, final = 0.261906 2.41861e-10 Force max component initial, final = 0.233526 1.82106e-10 Final line search alpha, max atom move = 1 1.82106e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 85.70 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 2.00 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 1.66 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1283 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 479751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479751 -388.80131 -388.80131 -31.965794 0.25319586 -20.608997 -75.54158 -388.80131 0 479800 -388.80135 -388.80135 4.9818213 7.9551047 2.0419639 4.9483952 -388.80135 0 479900 -388.80135 -388.80135 -0.1279567 -0.12126763 -0.13633062 -0.12627186 -388.80135 0 480000 -388.80135 -388.80135 -0.13063613 -0.11168931 -0.13697786 -0.14324122 -388.80135 0 480100 -388.80135 -388.80135 -0.068032981 -0.07165806 0.0028909452 -0.13533183 -388.80135 0 480200 -388.80135 -388.80135 0.0005755255 0.0055138035 0.0050375231 -0.00882475 -388.80135 0 480300 -388.80135 -388.80135 -0.0027031856 -0.0015251231 -0.0047210902 -0.0018633435 -388.80135 0 480400 -388.80135 -388.80135 3.993047e-06 4.3151257e-06 4.3568081e-06 3.3072073e-06 -388.80135 0 480500 -388.80135 -388.80135 -1.0608782e-07 -1.9985533e-07 -8.2251479e-08 -3.6156639e-08 -388.80135 0 480600 -388.80135 -388.80135 -7.6730149e-10 -4.3639238e-09 1.0051235e-09 1.0568958e-09 -388.80135 0 480651 -388.80135 -388.80135 -1.8346712e-09 -8.8851093e-09 -1.957365e-08 2.2954746e-08 -388.80135 0 Loop time of 1.17411 on 1 procs for 900 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 = -388.801309842 -388.801348661 -388.801348661 Force two-norm initial, final = 0.0937591 3.79907e-11 Force max component initial, final = 0.0900338 2.73594e-11 Final line search alpha, max atom move = 1 2.73594e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96953 | 0.96953 | 0.96953 | 0.0 | 82.58 Neigh | 0.025768 | 0.025768 | 0.025768 | 0.0 | 2.19 Comm | 0.035599 | 0.035599 | 0.035599 | 0.0 | 3.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.07 Other | | 0.1422 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 480651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480651 -388.81172 -388.81172 -156.71138 -194.36686 -54.312004 -221.45527 -388.81172 0 480700 -388.81238 -388.81238 -5.3070843 -25.363945 4.3464639 5.0962281 -388.81238 0 480800 -388.81241 -388.81241 0.12015061 -0.057741736 0.26804251 0.15015105 -388.81241 0 480900 -388.81241 -388.81241 0.24629075 -0.01475138 0.71416954 0.039454089 -388.81241 0 481000 -388.81241 -388.81241 0.18675989 0.44076448 -0.085966538 0.20548173 -388.81241 0 481100 -388.81241 -388.81241 -0.0014484861 -0.033933057 0.0050902261 0.024497372 -388.81241 0 481200 -388.81241 -388.81241 -6.4185256e-05 -7.7294932e-05 0.00012330207 -0.00023856291 -388.81241 0 481202 -388.81241 -388.81241 0.0015962318 0.0020793497 0.0015106716 0.0011986741 -388.81241 0 Loop time of 0.702265 on 1 procs for 551 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 = -388.811720591 -388.812413657 -388.812413657 Force two-norm initial, final = 0.362427 3.38902e-06 Force max component initial, final = 0.263924 2.47784e-06 Final line search alpha, max atom move = 1 2.47784e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58565 | 0.58565 | 0.58565 | 0.0 | 83.40 Neigh | 0.0087862 | 0.0087862 | 0.0087862 | 0.0 | 1.25 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.40 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.07 Other | | 0.08334 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 481202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481202 -388.83951 -388.83951 -191.64881 -210.67384 -65.941793 -298.33079 -388.83951 0 481300 -388.84085 -388.84085 5.0301368 1.4371871 4.1213492 9.5318741 -388.84085 0 481400 -388.84087 -388.84087 0.47918956 0.33022069 0.12693838 0.98040962 -388.84087 0 481500 -388.84087 -388.84087 0.25362021 0.2580531 0.50680938 -0.0040018684 -388.84087 0 481600 -388.84087 -388.84087 -0.0056026439 -0.014457447 -0.0054605744 0.0031100893 -388.84087 0 481700 -388.84087 -388.84087 0.0015602554 0.0036256034 -0.004902028 0.0059571909 -388.84087 0 481800 -388.84087 -388.84087 2.4557108e-05 4.6711423e-05 1.9018382e-05 7.9415196e-06 -388.84087 0 481830 -388.84087 -388.84087 3.7120023e-07 -1.7933917e-05 6.647243e-06 1.2400274e-05 -388.84087 0 Loop time of 0.828289 on 1 procs for 628 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 = -388.83951231 -388.840867335 -388.840867335 Force two-norm initial, final = 0.453396 3.1291e-08 Force max component initial, final = 0.355438 2.13637e-08 Final line search alpha, max atom move = 1 2.13637e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66644 | 0.66644 | 0.66644 | 0.0 | 80.46 Neigh | 0.046251 | 0.046251 | 0.046251 | 0.0 | 5.58 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 5.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.07 Other | | 0.07266 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 481830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481830 -388.88193 -388.88193 -150.67047 -81.504282 -65.761947 -304.74517 -388.88193 0 481900 -388.88337 -388.88337 8.2415879 13.657678 -4.1512997 15.218385 -388.88337 0 482000 -388.88339 -388.88339 0.30120197 0.30628581 0.31579542 0.28152468 -388.88339 0 482100 -388.88339 -388.88339 -0.072652246 -0.21144659 0.086196426 -0.092706575 -388.88339 0 482200 -388.88339 -388.88339 -0.18818963 -0.22828339 0.24189669 -0.57818219 -388.88339 0 482300 -388.88339 -388.88339 -0.000766058 0.028343716 -0.086541764 0.055899874 -388.88339 0 482400 -388.88339 -388.88339 0.05422116 0.045478879 0.057765885 0.059418716 -388.88339 0 482479 -388.88339 -388.88339 -0.00024048504 0.0023238103 0.0020204179 -0.0050656833 -388.88339 0 Loop time of 0.856959 on 1 procs for 649 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 = -388.881925576 -388.883394499 -388.883394499 Force two-norm initial, final = 0.400835 1.02127e-05 Force max component initial, final = 0.36296 6.03358e-06 Final line search alpha, max atom move = 1 6.03358e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68648 | 0.68648 | 0.68648 | 0.0 | 80.11 Neigh | 0.05282 | 0.05282 | 0.05282 | 0.0 | 6.16 Comm | 0.04277 | 0.04277 | 0.04277 | 0.0 | 4.99 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.0742 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 482479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482479 -388.9338 -388.9338 -152.4286 -36.846214 -78.181942 -342.25765 -388.9338 0 482500 -388.9355 -388.9355 25.50003 47.376964 3.8805935 25.242532 -388.9355 0 482600 -388.93572 -388.93572 -1.0695645 -0.22666343 -1.7097511 -1.2722792 -388.93572 0 482700 -388.93572 -388.93572 0.043499726 0.021837566 0.0064938023 0.10216781 -388.93572 0 482800 -388.93572 -388.93572 0.045818402 0.092032129 0.0423913 0.0030317769 -388.93572 0 482900 -388.93572 -388.93572 -0.0086865681 -0.0080469685 -0.0091683333 -0.0088444024 -388.93572 0 483000 -388.93572 -388.93572 -8.7538511e-07 2.3419339e-07 -1.3303367e-06 -1.530012e-06 -388.93572 0 483003 -388.93572 -388.93572 8.6114888e-07 1.6985547e-06 -4.2760445e-06 5.1609364e-06 -388.93572 0 Loop time of 0.69732 on 1 procs for 524 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 = -388.933795411 -388.935716472 -388.935716472 Force two-norm initial, final = 0.44235 4.9604e-08 Force max component initial, final = 0.407535 1.21252e-08 Final line search alpha, max atom move = 1 1.21252e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59301 | 0.59301 | 0.59301 | 0.0 | 85.04 Neigh | 0.029739 | 0.029739 | 0.029739 | 0.0 | 4.26 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 1.79 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.07 Other | | 0.06151 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483003 -388.99499 -388.99499 -274.48517 -234.17504 -133.6029 -455.67757 -388.99499 0 483100 -388.99838 -388.99838 -17.099882 -46.695254 -8.9568351 4.3524438 -388.99838 0 483200 -388.9984 -388.9984 0.19482119 1.6489312 -1.6780369 0.61356926 -388.9984 0 483300 -388.9984 -388.9984 -0.32310108 -0.38736058 -0.17021146 -0.41173121 -388.9984 0 483400 -388.9984 -388.9984 -0.10166007 -0.10144883 -0.12227563 -0.081255765 -388.9984 0 483500 -388.9984 -388.9984 0.00034862124 -0.00066520211 0.0015419254 0.00016914047 -388.9984 0 483600 -388.9984 -388.9984 -0.00013040766 -0.00011625184 -0.00013444482 -0.00014052632 -388.9984 0 483700 -388.9984 -388.9984 1.2819554e-05 1.1075501e-05 1.5079772e-05 1.230339e-05 -388.9984 0 483800 -388.9984 -388.9984 5.0339928e-08 6.3309214e-09 -2.952003e-08 1.7420889e-07 -388.9984 0 483862 -388.9984 -388.9984 1.0551673e-08 1.4713696e-08 1.7897172e-09 1.5151606e-08 -388.9984 0 Loop time of 1.13418 on 1 procs for 859 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 = -388.994986168 -388.998400299 -388.998400299 Force two-norm initial, final = 0.656861 4.77354e-11 Force max component initial, final = 0.542449 1.8035e-11 Final line search alpha, max atom move = 1 1.8035e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91331 | 0.91331 | 0.91331 | 0.0 | 80.53 Neigh | 0.074594 | 0.074594 | 0.074594 | 0.0 | 6.58 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 1.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.07 Other | | 0.1263 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 483862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483862 -389.06937 -389.06937 -283.05967 -221.33368 -135.49181 -492.35354 -389.06937 0 483900 -389.07324 -389.07324 17.409838 10.675753 10.805692 30.74807 -389.07324 0 484000 -389.07341 -389.07341 5.2112014 4.3438946 6.3529684 4.9367411 -389.07341 0 484100 -389.07341 -389.07341 0.035115112 -0.98986533 1.3386032 -0.24339251 -389.07341 0 484200 -389.07341 -389.07341 -0.26247979 -0.12030707 -0.6092335 -0.057898804 -389.07341 0 484300 -389.07341 -389.07341 0.059295851 0.31498653 -0.42445111 0.28735213 -389.07341 0 484340 -389.07341 -389.07341 -0.0026617238 0.0010392857 -0.0088759974 -0.00014845971 -389.07341 0 Loop time of 0.761637 on 1 procs for 478 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069369998 -389.073410167 -389.073410167 Force two-norm initial, final = 0.694206 2.81142e-05 Force max component initial, final = 0.58586 1.05568e-05 Final line search alpha, max atom move = 1 1.05568e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51066 | 0.51066 | 0.51066 | 0.0 | 67.05 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 14.89 Comm | 0.067822 | 0.067822 | 0.067822 | 0.0 | 8.90 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.06925 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 86 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 : 484340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484340 -389.15213 -389.15213 -341.29645 -182.39172 -107.3378 -734.15983 -389.15213 0 484400 -389.15866 -389.15866 -29.221787 -2.3311324 -45.004806 -40.329424 -389.15866 0 484500 -389.15888 -389.15888 -0.59383013 1.0700876 -2.3916593 -0.45991878 -389.15888 0 484600 -389.15889 -389.15889 0.41734327 0.43135195 0.50494783 0.31573004 -389.15889 0 484700 -389.15889 -389.15889 -0.02678563 0.23804488 0.18895153 -0.5073533 -389.15889 0 484800 -389.15889 -389.15889 -0.0068018898 -0.038096232 0.032948969 -0.015258406 -389.15889 0 484900 -389.15889 -389.15889 -0.00081198017 -0.00095867276 -0.00060792392 -0.00086934383 -389.15889 0 485000 -389.15889 -389.15889 -0.00015362086 -0.00012872588 -0.00018638657 -0.00014575011 -389.15889 0 485100 -389.15889 -389.15889 5.5977341e-08 5.3973968e-08 5.4980338e-08 5.8977718e-08 -389.15889 0 485200 -389.15889 -389.15889 -1.2327243e-08 -1.4721639e-08 -1.1204816e-08 -1.1055273e-08 -389.15889 0 485300 -389.15889 -389.15889 -2.5571735e-09 -3.0465947e-09 -4.9328557e-09 3.0792989e-10 -389.15889 0 485343 -389.15889 -389.15889 1.6678319e-09 -9.4016072e-11 1.2254035e-09 3.8721085e-09 -389.15889 0 Loop time of 1.3163 on 1 procs for 1003 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 = -389.15212656 -389.158894235 -389.158894235 Force two-norm initial, final = 0.937536 6.31902e-12 Force max component initial, final = 0.87322 4.60638e-12 Final line search alpha, max atom move = 1 4.60638e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 84.91 Neigh | 0.030033 | 0.030033 | 0.030033 | 0.0 | 2.28 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.41 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.1357 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485343 -389.24415 -389.24415 -282.81148 -92.699721 -79.257473 -676.47724 -389.24415 0 485400 -389.24964 -389.24964 -46.652208 -38.420496 -56.439403 -45.096726 -389.24964 0 485500 -389.24988 -389.24988 -0.2087992 -0.48383543 -0.8505323 0.70797012 -389.24988 0 485600 -389.24988 -389.24988 -0.21219488 -0.19453985 -0.28254386 -0.15950092 -389.24988 0 485697 -389.24988 -389.24988 -0.011211978 -0.0106909 -0.011969155 -0.010975879 -389.24988 0 Loop time of 0.252318 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244151327 -389.249882856 -389.249882856 Force two-norm initial, final = 0.849402 2.67507e-05 Force max component initial, final = 0.804123 1.42198e-05 Final line search alpha, max atom move = 1 1.42198e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18965 | 0.18965 | 0.18965 | 0.0 | 75.16 Neigh | 0.029701 | 0.029701 | 0.029701 | 0.0 | 11.77 Comm | 0.0092394 | 0.0092394 | 0.0092394 | 0.0 | 3.66 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.13 Other | | 0.02336 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 485697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485697 -389.33085 -389.33085 -217.30281 -56.780673 -52.064045 -543.0637 -389.33085 0 485700 -389.33123 -389.33123 202.74114 66.743032 63.050561 478.42983 -389.33123 0 485800 -389.33499 -389.33499 -2.307322 -2.8784626 -3.1381903 -0.90531324 -389.33499 0 485900 -389.33501 -389.33501 0.2520294 0.49301605 -0.11117945 0.37425161 -389.33501 0 486000 -389.33501 -389.33501 0.0033005813 -0.015505373 0.037787339 -0.012380221 -389.33501 0 486056 -389.33501 -389.33501 0.024501128 0.027342013 0.025162823 0.020998547 -389.33501 0 Loop time of 0.472446 on 1 procs for 359 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 = -389.330852765 -389.335012908 -389.335012908 Force two-norm initial, final = 0.685711 5.79568e-05 Force max component initial, final = 0.645244 3.24717e-05 Final line search alpha, max atom move = 1 3.24717e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35412 | 0.35412 | 0.35412 | 0.0 | 74.95 Neigh | 0.043591 | 0.043591 | 0.043591 | 0.0 | 9.23 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 5.52 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.07 Other | | 0.04825 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 486056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486056 -389.40115 -389.40115 -146.79851 -54.359778 -13.628541 -372.40721 -389.40115 0 486100 -389.40366 -389.40366 -13.997436 -15.814867 2.8490675 -29.026507 -389.40366 0 486200 -389.40374 -389.40374 4.3587383 5.3898361 1.5031111 6.1832676 -389.40374 0 486300 -389.40375 -389.40375 -0.69623156 -0.71237806 -0.51607284 -0.86024379 -389.40375 0 486400 -389.40375 -389.40375 -0.70744612 -1.0734994 -0.36658262 -0.68225631 -389.40375 0 486500 -389.40375 -389.40375 -0.00055667786 -0.0028198117 0.0025285509 -0.0013787728 -389.40375 0 486600 -389.40375 -389.40375 -0.00014622761 0.00056087566 0.00034346122 -0.0013430197 -389.40375 0 486700 -389.40375 -389.40375 2.8481291e-06 1.4057698e-06 6.6874489e-06 4.5116871e-07 -389.40375 0 486774 -389.40375 -389.40375 -3.4324164e-07 1.1029948e-05 3.6861668e-06 -1.574584e-05 -389.40375 0 Loop time of 0.967522 on 1 procs for 718 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401150495 -389.403748066 -389.403748066 Force two-norm initial, final = 0.480977 2.33986e-08 Force max component initial, final = 0.442335 1.8705e-08 Final line search alpha, max atom move = 1 1.8705e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83824 | 0.83824 | 0.83824 | 0.0 | 86.64 Neigh | 0.033718 | 0.033718 | 0.033718 | 0.0 | 3.49 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 3.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.06578 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 486774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486774 -389.44642 -389.44642 -91.634499 -55.566937 -31.606564 -187.73 -389.44642 0 486800 -389.44746 -389.44746 2.4878621 7.6674652 16.438583 -16.642462 -389.44746 0 486900 -389.44752 -389.44752 1.0313278 1.5994219 0.69013902 0.8044224 -389.44752 0 487000 -389.44753 -389.44753 -0.048107755 -0.057026055 -0.067826604 -0.019470606 -389.44753 0 487100 -389.44753 -389.44753 -0.061117508 0.068239002 -0.19867281 -0.052918721 -389.44753 0 487200 -389.44753 -389.44753 0.0021942648 -0.029508723 0.012791352 0.023300165 -389.44753 0 487300 -389.44753 -389.44753 0.00040559515 0.0027757284 0.00050910369 -0.0020680466 -389.44753 0 487400 -389.44753 -389.44753 0.00037757309 0.00044577517 0.00033999969 0.00034694441 -389.44753 0 487499 -389.44753 -389.44753 1.0982342e-05 2.5601255e-05 3.906438e-08 7.3067049e-06 -389.44753 0 Loop time of 1.01498 on 1 procs for 725 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44642158 -389.447525243 -389.447525243 Force two-norm initial, final = 0.264402 3.1695e-08 Force max component initial, final = 0.222931 3.03963e-08 Final line search alpha, max atom move = 1 3.03963e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8227 | 0.8227 | 0.8227 | 0.0 | 81.06 Neigh | 0.070058 | 0.070058 | 0.070058 | 0.0 | 6.90 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 1.56 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.1056 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 76 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 : 487499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487499 -389.45984 -389.45984 -20.388389 11.992674 -23.022355 -50.135488 -389.45984 0 487500 -389.45984 -389.45984 17.932671 33.001726 17.133403 3.6628848 -389.45984 0 487600 -389.45989 -389.45989 0.029561413 -0.020052474 0.066857843 0.041878871 -389.45989 0 487700 -389.45989 -389.45989 -0.0072045061 0.011271626 -0.018604222 -0.014280922 -389.45989 0 487800 -389.45989 -389.45989 -0.0010235657 -0.0017918173 -0.0014836075 0.00020472762 -389.45989 0 487900 -389.45989 -389.45989 5.8619243e-06 -0.00010122106 5.4113456e-05 6.4693372e-05 -389.45989 0 488000 -389.45989 -389.45989 9.7640871e-10 -1.3468703e-09 3.4003638e-09 8.7573263e-10 -389.45989 0 488100 -389.45989 -389.45989 3.6179917e-09 7.0728815e-09 -3.9059855e-09 7.6870792e-09 -389.45989 0 488176 -389.45989 -389.45989 7.4524207e-09 9.8164224e-09 4.7500364e-09 7.7908031e-09 -389.45989 0 Loop time of 0.9001 on 1 procs for 677 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 = -389.459842708 -389.459894358 -389.459894358 Force two-norm initial, final = 0.0711024 1.61257e-11 Force max component initial, final = 0.059528 1.16545e-11 Final line search alpha, max atom move = 1 1.16545e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80174 | 0.80174 | 0.80174 | 0.0 | 89.07 Neigh | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.39 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 1.60 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.07 Other | | 0.06176 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 488176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488176 -389.43731 -389.43731 55.726711 92.703069 21.784687 52.692377 -389.43731 0 488200 -389.43792 -389.43792 4.175492 7.6576427 2.2326237 2.6362097 -389.43792 0 488300 -389.43792 -389.43792 -0.019752097 -0.00087967845 -0.0083766827 -0.049999931 -389.43792 0 488400 -389.43792 -389.43792 -3.8687858e-05 0.0028080055 -0.0038479165 0.0009238474 -389.43792 0 488500 -389.43792 -389.43792 0.0014707622 0.0012609915 0.0018222097 0.0013290854 -389.43792 0 488508 -389.43792 -389.43792 -0.00010580838 -9.0957876e-05 -0.00010390981 -0.00012255743 -389.43792 0 Loop time of 0.417564 on 1 procs for 332 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 = -389.437309145 -389.43792288 -389.43792288 Force two-norm initial, final = 0.166912 2.57021e-07 Force max component initial, final = 0.110066 1.45522e-07 Final line search alpha, max atom move = 1 1.45522e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33565 | 0.33565 | 0.33565 | 0.0 | 80.38 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.42 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 4.53 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.06084 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 488508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488508 -389.38197 -389.38197 143.72242 116.02142 10.778508 304.36733 -389.38197 0 488600 -389.38414 -389.38414 -9.591514 -17.177125 -0.83713598 -10.760281 -389.38414 0 488700 -389.38415 -389.38415 0.13449908 0.13622619 0.12809028 0.13918079 -389.38415 0 488800 -389.38415 -389.38415 -0.0020635212 -0.0071358867 0.010444074 -0.0094987505 -389.38415 0 488900 -389.38415 -389.38415 -2.2496189e-05 -2.9194189e-05 0.00029379763 -0.00033209201 -389.38415 0 488962 -389.38415 -389.38415 -2.8032096e-06 6.2892041e-06 -1.017071e-05 -4.5281234e-06 -389.38415 0 Loop time of 0.488086 on 1 procs for 454 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 = -389.381965122 -389.384148058 -389.384148058 Force two-norm initial, final = 0.429691 3.14635e-08 Force max component initial, final = 0.361397 1.2079e-08 Final line search alpha, max atom move = 1 1.2079e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36846 | 0.36846 | 0.36846 | 0.0 | 75.49 Neigh | 0.012435 | 0.012435 | 0.012435 | 0.0 | 2.55 Comm | 0.025973 | 0.025973 | 0.025973 | 0.0 | 5.32 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Other | | 0.08075 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 488962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488962 -389.30347 -389.30347 185.09968 62.788227 30.366492 462.14433 -389.30347 0 489000 -389.30692 -389.30692 12.538914 38.5184 -2.0990869 1.19743 -389.30692 0 489100 -389.30704 -389.30704 0.77388969 0.7234988 -0.011859727 1.61003 -389.30704 0 489200 -389.30705 -389.30705 -0.048260212 -0.041689547 0.1067957 -0.20988679 -389.30705 0 489300 -389.30705 -389.30705 -0.14026618 -0.27779059 -0.4208721 0.27786415 -389.30705 0 489400 -389.30705 -389.30705 -0.087735088 0.012940657 -0.048216636 -0.22792929 -389.30705 0 489500 -389.30705 -389.30705 0.013403394 0.016500947 -0.0085659024 0.032275138 -389.30705 0 489600 -389.30705 -389.30705 0.073142937 0.10995843 0.080152707 0.029317677 -389.30705 0 489700 -389.30705 -389.30705 0.0012000356 0.0019722651 0.00044950749 0.0011783343 -389.30705 0 489800 -389.30705 -389.30705 5.3762551e-05 0.0015116742 -0.0016383626 0.00028797602 -389.30705 0 489854 -389.30705 -389.30705 1.3529322e-05 -7.1675092e-05 -1.6254934e-05 0.00012851799 -389.30705 0 Loop time of 1.01758 on 1 procs for 892 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303473002 -389.307045626 -389.307045626 Force two-norm initial, final = 0.601948 1.77578e-07 Force max component initial, final = 0.548836 1.52607e-07 Final line search alpha, max atom move = 1 1.52607e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80978 | 0.80978 | 0.80978 | 0.0 | 79.58 Neigh | 0.015542 | 0.015542 | 0.015542 | 0.0 | 1.53 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.08 Other | | 0.1709 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489854 -389.21077 -389.21077 222.35455 35.864495 64.763396 566.43576 -389.21077 0 489900 -389.21522 -389.21522 36.05053 46.067267 -7.7339284 69.818251 -389.21522 0 490000 -389.21538 -389.21538 -1.1450733 -1.0520385 -1.2686255 -1.1145558 -389.21538 0 490100 -389.21539 -389.21539 -0.044287698 -0.88385333 1.5587946 -0.80780437 -389.21539 0 490200 -389.21539 -389.21539 -0.1213947 -0.42808327 0.080264607 -0.016365435 -389.21539 0 490300 -389.21539 -389.21539 0.024529418 0.054235232 0.015349603 0.0040034199 -389.21539 0 490400 -389.21539 -389.21539 0.00048109518 0.0015940028 0.0036381526 -0.0037888699 -389.21539 0 490500 -389.21539 -389.21539 4.9329695e-05 0.00017372364 7.529504e-05 -0.0001010296 -389.21539 0 490600 -389.21539 -389.21539 6.5251932e-06 5.5393713e-06 5.6069478e-06 8.4292603e-06 -389.21539 0 490700 -389.21539 -389.21539 -1.985984e-08 -1.6411858e-09 -4.9012707e-08 -8.9256262e-09 -389.21539 0 490800 -389.21539 -389.21539 2.286432e-08 2.4399507e-08 1.3255787e-08 3.0937665e-08 -389.21539 0 490852 -389.21539 -389.21539 1.259574e-08 1.0825753e-08 1.3418528e-08 1.3542938e-08 -389.21539 0 Loop time of 1.36882 on 1 procs for 998 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 = -389.210774948 -389.215385646 -389.215385646 Force two-norm initial, final = 0.726022 2.87715e-11 Force max component initial, final = 0.672852 1.60848e-11 Final line search alpha, max atom move = 1 1.60848e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 79.16 Neigh | 0.058115 | 0.058115 | 0.058115 | 0.0 | 4.25 Comm | 0.02377 | 0.02377 | 0.02377 | 0.0 | 1.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.07 Other | | 0.2022 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490852 -389.11297 -389.11297 256.09209 50.300478 92.578759 625.39704 -389.11297 0 490900 -389.11797 -389.11797 21.035149 33.385104 9.3591415 20.3612 -389.11797 0 491000 -389.11813 -389.11813 2.5480396 2.6576342 3.3169962 1.6694885 -389.11813 0 491100 -389.11816 -389.11816 -0.11844122 -0.2839906 -0.14188046 0.070547386 -389.11816 0 491200 -389.11816 -389.11816 -0.12327054 -0.28275207 0.0203671 -0.10742667 -389.11816 0 491300 -389.11816 -389.11816 0.0024830227 0.022458701 0.042686075 -0.057695708 -389.11816 0 491400 -389.11816 -389.11816 0.03118259 0.0039215274 0.075176668 0.014449575 -389.11816 0 491500 -389.11816 -389.11816 -6.7642708e-05 0.0035898625 0.0028362184 -0.0066290091 -389.11816 0 491600 -389.11816 -389.11816 0.018158251 0.017023617 0.023548075 0.01390306 -389.11816 0 491700 -389.11816 -389.11816 -4.1193612e-05 -3.891389e-05 -4.6451244e-05 -3.8215702e-05 -389.11816 0 491800 -389.11816 -389.11816 5.3244748e-07 3.5396126e-07 6.3993653e-07 6.0344464e-07 -389.11816 0 491900 -389.11816 -389.11816 9.3167646e-09 4.1030842e-09 7.1496569e-09 1.6697553e-08 -389.11816 0 492000 -389.11816 -389.11816 -2.7409565e-09 -3.2557607e-09 -4.9369756e-09 -3.0133338e-11 -389.11816 0 492002 -389.11816 -389.11816 3.3194029e-09 4.3475002e-09 7.7478871e-09 -2.1371787e-09 -389.11816 0 Loop time of 1.55914 on 1 procs for 1150 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 = -389.112967319 -389.11815618 -389.11815618 Force two-norm initial, final = 0.799082 1.0993e-11 Force max component initial, final = 0.743113 9.20994e-12 Final line search alpha, max atom move = 1 9.20994e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 85.05 Neigh | 0.064122 | 0.064122 | 0.064122 | 0.0 | 4.11 Comm | 0.027523 | 0.027523 | 0.027523 | 0.0 | 1.77 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.07 Other | | 0.14 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492002 -389.01885 -389.01885 318.64799 149.39099 133.12427 673.42871 -389.01885 0 492100 -389.02463 -389.02463 -21.903156 -16.665743 -49.76031 0.71658689 -389.02463 0 492200 -389.02467 -389.02467 -0.48455891 0.042506855 -0.86353318 -0.63265041 -389.02467 0 492300 -389.02468 -389.02468 -0.11364335 -0.20652895 0.132038 -0.26643909 -389.02468 0 492400 -389.02468 -389.02468 -0.25737366 -0.13954473 -0.42695137 -0.20562488 -389.02468 0 492500 -389.02468 -389.02468 -0.38806358 -0.071890071 -0.31311205 -0.77918862 -389.02468 0 492600 -389.02468 -389.02468 0.00087869406 0.0051914262 0.00027223353 -0.0028275776 -389.02468 0 492700 -389.02468 -389.02468 -0.0011010422 0.00040411173 -0.0012507228 -0.0024565155 -389.02468 0 492800 -389.02468 -389.02468 7.2285197e-08 3.2368543e-07 -3.2662905e-07 2.1979921e-07 -389.02468 0 492900 -389.02468 -389.02468 6.2126334e-08 8.3969355e-08 3.2772297e-08 6.963735e-08 -389.02468 0 493000 -389.02468 -389.02468 -2.2921244e-08 -1.8639963e-08 -2.9632659e-08 -2.049111e-08 -389.02468 0 493033 -389.02468 -389.02468 -1.7314659e-09 2.4615243e-09 -3.1734557e-09 -4.4824661e-09 -389.02468 0 Loop time of 0.990015 on 1 procs for 1031 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 = -389.018845571 -389.024675994 -389.024675994 Force two-norm initial, final = 0.876169 7.61656e-12 Force max component initial, final = 0.800484 5.32778e-12 Final line search alpha, max atom move = 1 5.32778e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75986 | 0.75986 | 0.75986 | 0.0 | 76.75 Neigh | 0.12331 | 0.12331 | 0.12331 | 0.0 | 12.46 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.35 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.08244 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 493033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493033 -388.93881 -388.93881 370.01323 258.65975 163.89657 687.48337 -388.93881 0 493100 -388.94492 -388.94492 -56.579292 -43.220153 -114.77625 -11.741478 -388.94492 0 493200 -388.94511 -388.94511 0.90044246 3.8341462 -1.4518097 0.31899096 -388.94511 0 493300 -388.94512 -388.94512 -0.26450007 1.0104873 -1.0697322 -0.73425525 -388.94512 0 493400 -388.94512 -388.94512 0.0046094682 -0.030938513 0.04935371 -0.0045867927 -388.94512 0 493500 -388.94512 -388.94512 9.2601183e-05 -0.0031969998 0.0045223808 -0.0010475774 -388.94512 0 493542 -388.94512 -388.94512 0.0027185099 0.0013391877 0.0039960814 0.0028202606 -388.94512 0 Loop time of 0.815628 on 1 procs for 509 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938809282 -388.945118625 -388.945118625 Force two-norm initial, final = 0.929717 6.173e-06 Force max component initial, final = 0.817612 4.75637e-06 Final line search alpha, max atom move = 1 4.75637e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61953 | 0.61953 | 0.61953 | 0.0 | 75.96 Neigh | 0.071191 | 0.071191 | 0.071191 | 0.0 | 8.73 Comm | 0.044847 | 0.044847 | 0.044847 | 0.0 | 5.50 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.07945 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 96 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 : 493542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493542 -388.87815 -388.87815 256.57475 101.97596 107.22776 560.52052 -388.87815 0 493600 -388.88242 -388.88242 2.8200559 3.4966694 2.9730419 1.9904566 -388.88242 0 493700 -388.88261 -388.88261 2.0366175 2.0971826 2.101064 1.9116058 -388.88261 0 493800 -388.88261 -388.88261 -0.52030687 -0.86929558 -0.4677425 -0.22388252 -388.88261 0 493900 -388.88261 -388.88261 -0.23732709 -0.29341112 -0.26893981 -0.14963033 -388.88261 0 493933 -388.88261 -388.88261 0.10780311 0.13405334 0.085173061 0.10418293 -388.88261 0 Loop time of 0.558423 on 1 procs for 391 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 = -388.878148359 -388.882612979 -388.882612979 Force two-norm initial, final = 0.716154 0.000276566 Force max component initial, final = 0.667071 0.000159637 Final line search alpha, max atom move = 1 0.000159637 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35775 | 0.35775 | 0.35775 | 0.0 | 64.06 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 23.69 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 5.53 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.03704 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493933 -388.8303 -388.8303 201.64432 68.117031 77.964883 458.85106 -388.8303 0 494000 -388.83353 -388.83353 -7.2455213 -5.6486961 -9.2097341 -6.8781338 -388.83353 0 494100 -388.83366 -388.83366 -1.1058127 -0.79985112 -1.6600798 -0.85750702 -388.83366 0 494200 -388.83366 -388.83366 -0.84762882 -1.0381376 -1.3065376 -0.19821125 -388.83366 0 494300 -388.83366 -388.83366 0.034390798 -0.045316239 0.029922336 0.1185663 -388.83366 0 494400 -388.83366 -388.83366 -0.056735276 0.047540503 -0.21316323 -0.0045830957 -388.83366 0 494500 -388.83366 -388.83366 -0.11475638 -0.15262567 -0.09747311 -0.094170374 -388.83366 0 494554 -388.83366 -388.83366 -0.0086272043 -0.017385435 0.00096972839 -0.0094659059 -388.83366 0 Loop time of 0.564054 on 1 procs for 621 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 = -388.830298564 -388.833658933 -388.833658933 Force two-norm initial, final = 0.579259 2.62751e-05 Force max component initial, final = 0.546384 2.07132e-05 Final line search alpha, max atom move = 1 2.07132e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47889 | 0.47889 | 0.47889 | 0.0 | 84.90 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 3.18 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 2.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.05249 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 494554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494554 -388.79699 -388.79699 148.99008 172.40042 38.24975 236.32005 -388.79699 0 494600 -388.79824 -388.79824 -1.5861052 -2.1305509 -0.98949788 -1.6382668 -388.79824 0 494700 -388.79833 -388.79833 0.69805226 1.1884399 -0.18627745 1.0919943 -388.79833 0 494800 -388.79833 -388.79833 -0.21062769 -0.91867837 -0.03207125 0.31886655 -388.79833 0 494900 -388.79833 -388.79833 -0.18374688 -0.36390193 -0.16006856 -0.027270148 -388.79833 0 495000 -388.79833 -388.79833 0.00092959847 -0.0016286701 0.0011776101 0.0032398554 -388.79833 0 495100 -388.79833 -388.79833 4.0324484e-05 0.00014829171 -8.0049152e-05 5.2730893e-05 -388.79833 0 495200 -388.79833 -388.79833 4.7405055e-06 4.7089532e-06 1.0447555e-06 8.4678079e-06 -388.79833 0 495280 -388.79833 -388.79833 1.4051561e-07 2.1294267e-07 -4.452827e-08 2.5313243e-07 -388.79833 0 Loop time of 0.544752 on 1 procs for 726 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 = -388.796988393 -388.798327859 -388.798327859 Force two-norm initial, final = 0.367945 4.39541e-09 Force max component initial, final = 0.281541 1.00582e-09 Final line search alpha, max atom move = 1 1.00582e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46918 | 0.46918 | 0.46918 | 0.0 | 86.13 Neigh | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.36 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.04697 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495280 -388.77855 -388.77855 166.83921 295.52271 31.809195 173.18572 -388.77855 0 495300 -388.77932 -388.77932 -33.063339 -78.429569 5.1599929 -25.92044 -388.77932 0 495400 -388.77942 -388.77942 0.52350752 3.6250962 1.2844612 -3.3390348 -388.77942 0 495500 -388.77942 -388.77942 -0.099438927 0.12684096 -0.32818436 -0.09697338 -388.77942 0 495600 -388.77942 -388.77942 0.029741388 0.037043512 0.019420291 0.032760362 -388.77942 0 495700 -388.77942 -388.77942 0.0089834978 0.0033084141 -0.015637047 0.039279127 -388.77942 0 495800 -388.77942 -388.77942 0.02429249 0.025403993 0.0030418208 0.044431655 -388.77942 0 495900 -388.77942 -388.77942 0.0052451401 0.0056649111 0.0069295062 0.003141003 -388.77942 0 496000 -388.77942 -388.77942 -0.00012990276 -0.00035573011 -0.00052695197 0.00049297382 -388.77942 0 496100 -388.77942 -388.77942 -1.8908608e-05 -1.8788068e-05 -3.0496843e-05 -7.4409127e-06 -388.77942 0 496200 -388.77942 -388.77942 -1.4484044e-06 -1.2348144e-06 -1.634571e-06 -1.4758279e-06 -388.77942 0 496300 -388.77942 -388.77942 -1.0298581e-08 3.5601863e-08 -1.0284567e-08 -5.6213038e-08 -388.77942 0 496305 -388.77942 -388.77942 1.2540212e-09 1.0247781e-10 5.208697e-09 -1.5491111e-09 -388.77942 0 Loop time of 0.994022 on 1 procs for 1025 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778554078 -388.779424893 -388.779424893 Force two-norm initial, final = 0.417923 1.10914e-11 Force max component initial, final = 0.352183 6.21042e-12 Final line search alpha, max atom move = 1 6.21042e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84451 | 0.84451 | 0.84451 | 0.0 | 84.96 Neigh | 0.0058341 | 0.0058341 | 0.0058341 | 0.0 | 0.59 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 3.42 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.10 Other | | 0.1085 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 496305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496305 -388.77422 -388.77422 -4.7569933 10.172329 -0.29300751 -24.150302 -388.77422 0 496400 -388.77423 -388.77423 1.0967049 1.5474879 1.1700721 0.57255475 -388.77423 0 496500 -388.77423 -388.77423 0.22845668 0.213397 0.13643214 0.33554089 -388.77423 0 496600 -388.77423 -388.77423 0.22040914 0.24697571 0.25461292 0.15963881 -388.77423 0 496700 -388.77423 -388.77423 -0.08023852 -0.065977951 -0.098126494 -0.076611116 -388.77423 0 496800 -388.77423 -388.77423 -0.0017898855 -0.0026317654 -0.0010113366 -0.0017265544 -388.77423 0 496900 -388.77423 -388.77423 -6.8969884e-05 -9.0591004e-05 -9.08394e-06 -0.00010723471 -388.77423 0 497000 -388.77423 -388.77423 -1.5337397e-08 6.8003356e-08 -2.4656693e-08 -8.9358854e-08 -388.77423 0 497078 -388.77423 -388.77423 -3.9723627e-08 -1.580877e-07 -9.5399441e-09 4.8456763e-08 -388.77423 0 Loop time of 0.74369 on 1 procs for 773 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 = -388.774218212 -388.774232472 -388.774232472 Force two-norm initial, final = 0.0342551 2.08877e-10 Force max component initial, final = 0.0287901 1.88455e-10 Final line search alpha, max atom move = 1 1.88455e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64999 | 0.64999 | 0.64999 | 0.0 | 87.40 Neigh | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 0.35 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.39 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.07234 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 497078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497078 -388.77843 -388.77843 -68.499945 -31.642857 -44.0939 -129.76308 -388.77843 0 497100 -388.77856 -388.77856 -11.233102 1.7717063 -20.307759 -15.163254 -388.77856 0 497200 -388.77863 -388.77863 -2.8067184 0.97205692 -1.075708 -8.3165042 -388.77863 0 497300 -388.77863 -388.77863 -0.36304547 -0.41173783 -0.47136113 -0.20603745 -388.77863 0 497400 -388.77863 -388.77863 -0.16011073 -0.36148982 -0.051673414 -0.067168956 -388.77863 0 497500 -388.77863 -388.77863 0.0038923495 0.013384197 -0.0016373194 -6.9829418e-05 -388.77863 0 497600 -388.77863 -388.77863 0.00020315467 0.0025439892 -0.00064527972 -0.0012892455 -388.77863 0 497700 -388.77863 -388.77863 8.1269483e-05 0.00016510231 -5.5377718e-05 0.00013408385 -388.77863 0 497800 -388.77863 -388.77863 -3.3184008e-08 3.5874287e-08 3.2425969e-08 -1.6785228e-07 -388.77863 0 497900 -388.77863 -388.77863 2.4021326e-08 5.2888665e-08 5.7720505e-09 1.3403262e-08 -388.77863 0 497935 -388.77863 -388.77863 -4.2296417e-09 -3.0757355e-09 -3.3321343e-09 -6.2810552e-09 -388.77863 0 Loop time of 1.25933 on 1 procs for 857 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.778425798 -388.778629941 -388.778629941 Force two-norm initial, final = 0.170099 1.20134e-11 Force max component initial, final = 0.154693 7.4879e-12 Final line search alpha, max atom move = 1 7.4879e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 81.79 Neigh | 0.055161 | 0.055161 | 0.055161 | 0.0 | 4.38 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 2.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1415 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 497935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497935 -388.79697 -388.79697 -220.4662 -296.76372 -74.424023 -290.21087 -388.79697 0 498000 -388.79833 -388.79833 -7.6855246 -8.3583346 -9.7434755 -4.9547638 -388.79833 0 498100 -388.79837 -388.79837 -0.57247853 -0.96938404 0.38185288 -1.1299044 -388.79837 0 498200 -388.79837 -388.79837 -0.76059429 -0.5598586 -1.2537733 -0.468151 -388.79837 0 498300 -388.79837 -388.79837 -0.83671139 -0.81070448 -0.75331931 -0.94611039 -388.79837 0 498400 -388.79837 -388.79837 0.036792379 0.038188831 0.037914476 0.034273832 -388.79837 0 498484 -388.79837 -388.79837 -3.3892504e-05 -0.00015275063 -1.0612476e-05 6.1685591e-05 -388.79837 0 Loop time of 0.807449 on 1 procs for 549 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 = -388.796972082 -388.798374373 -388.798374373 Force two-norm initial, final = 0.51083 1.79868e-06 Force max component initial, final = 0.353724 3.91827e-07 Final line search alpha, max atom move = 1 3.91827e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6356 | 0.6356 | 0.6356 | 0.0 | 78.72 Neigh | 0.041963 | 0.041963 | 0.041963 | 0.0 | 5.20 Comm | 0.042756 | 0.042756 | 0.042756 | 0.0 | 5.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.07 Other | | 0.0865 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 498484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498484 -388.8333 -388.8333 -188.76939 -169.94612 -74.102576 -322.25947 -388.8333 0 498500 -388.83471 -388.83471 -53.936198 -72.907466 -50.79343 -38.107698 -388.83471 0 498600 -388.83498 -388.83498 0.76311331 0.43495278 0.36429329 1.4900939 -388.83498 0 498700 -388.83498 -388.83498 -0.03505875 0.20689056 -0.91976896 0.60770215 -388.83498 0 498800 -388.83498 -388.83498 0.16776199 0.20753246 0.81046347 -0.51470996 -388.83498 0 498900 -388.83498 -388.83498 -0.0047351118 0.049275087 -0.017091136 -0.046389286 -388.83498 0 499000 -388.83498 -388.83498 8.5472069e-05 0.0030660868 -0.00030284706 -0.0025068235 -388.83498 0 499100 -388.83498 -388.83498 -0.0008700487 -0.0018125176 -0.0052493732 0.0044517447 -388.83498 0 499200 -388.83498 -388.83498 0.0055150223 -0.018199848 0.022236792 0.012508123 -388.83498 0 499300 -388.83498 -388.83498 -0.00066976233 -0.00066839822 -0.00077823352 -0.00056265525 -388.83498 0 499340 -388.83498 -388.83498 0.000111392 7.6701521e-05 0.00018015287 7.7321612e-05 -388.83498 0 Loop time of 1.11705 on 1 procs for 856 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 = -388.833295697 -388.834981604 -388.834981604 Force two-norm initial, final = 0.457616 2.50958e-07 Force max component initial, final = 0.383957 2.1455e-07 Final line search alpha, max atom move = 1 2.1455e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92807 | 0.92807 | 0.92807 | 0.0 | 83.08 Neigh | 0.058018 | 0.058018 | 0.058018 | 0.0 | 5.19 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 1.73 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.07 Other | | 0.1107 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 499340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499340 -388.88194 -388.88194 -160.19577 -65.079342 -78.097013 -337.41095 -388.88194 0 499400 -388.88379 -388.88379 26.195052 26.75317 29.327511 22.504477 -388.88379 0 499500 -388.88383 -388.88383 1.8871022 6.8146195 1.1804676 -2.3337805 -388.88383 0 499600 -388.88383 -388.88383 -0.21840466 -0.020973673 -0.38147859 -0.25276172 -388.88383 0 499700 -388.88383 -388.88383 -0.11854771 -0.76658719 0.45456371 -0.043619655 -388.88383 0 499800 -388.88383 -388.88383 0.0060643739 0.0051831071 0.011381956 0.0016280589 -388.88383 0 499900 -388.88383 -388.88383 0.00016129138 0.00032598205 -0.00044497391 0.00060286598 -388.88383 0 500000 -388.88383 -388.88383 1.6970345e-08 -2.6946532e-08 -1.1795475e-07 1.9581232e-07 -388.88383 0 500100 -388.88383 -388.88383 6.1465875e-09 2.6298103e-08 1.0407179e-08 -1.8265519e-08 -388.88383 0 500200 -388.88383 -388.88383 -1.3227589e-08 -1.1310801e-08 -1.6166769e-08 -1.2205198e-08 -388.88383 0 500217 -388.88383 -388.88383 1.4499189e-08 1.4799224e-08 1.2124314e-08 1.6574031e-08 -388.88383 0 Loop time of 1.21071 on 1 procs for 877 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 = -388.881938777 -388.883829975 -388.883829975 Force two-norm initial, final = 0.439934 3.12895e-11 Force max component initial, final = 0.401876 1.97417e-11 Final line search alpha, max atom move = 1 1.97417e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97708 | 0.97708 | 0.97708 | 0.0 | 80.70 Neigh | 0.05419 | 0.05419 | 0.05419 | 0.0 | 4.48 Comm | 0.051487 | 0.051487 | 0.051487 | 0.0 | 4.25 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.127 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 78 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 : 500217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500217 -388.93921 -388.93921 -190.54358 -81.920405 -95.410209 -394.30012 -388.93921 0 500300 -388.94186 -388.94186 -0.36477725 0.20463736 -1.0436087 -0.25536042 -388.94186 0 500400 -388.94187 -388.94187 -3.0295851 -5.6444338 -0.87119739 -2.5731242 -388.94187 0 500500 -388.94187 -388.94187 -1.1223394 -0.89667512 -2.4197871 -0.050555913 -388.94187 0 500600 -388.94187 -388.94187 -3.0828886 -1.1294314 -4.8561045 -3.2631299 -388.94187 0 500700 -388.94187 -388.94187 0.04827321 0.050640686 0.055487733 0.038691212 -388.94187 0 500767 -388.94187 -388.94187 -0.00037565738 -0.00086126116 -0.00044739144 0.00018168046 -388.94187 0 Loop time of 0.806641 on 1 procs for 550 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 = -388.939209222 -388.941871303 -388.941871303 Force two-norm initial, final = 0.51811 3.88564e-06 Force max component initial, final = 0.469505 1.02522e-06 Final line search alpha, max atom move = 1 1.02522e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63424 | 0.63424 | 0.63424 | 0.0 | 78.63 Neigh | 0.056282 | 0.056282 | 0.056282 | 0.0 | 6.98 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 1.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.1013 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 68 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 : 500767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500767 -389.00827 -389.00827 -309.5773 -280.18609 -142.67951 -505.8663 -389.00827 0 500800 -389.01231 -389.01231 -54.043398 -50.777945 -57.334281 -54.017967 -389.01231 0 500900 -389.01255 -389.01255 -0.7189923 -1.9944071 1.3209108 -1.4834805 -389.01255 0 501000 -389.01255 -389.01255 -0.080139505 1.2223399 -0.84309519 -0.61966321 -389.01255 0 501100 -389.01255 -389.01255 -0.15579576 0.64883837 -0.10427497 -1.0119507 -389.01255 0 501200 -389.01255 -389.01255 -0.0023500682 -0.0025775561 -0.0035828817 -0.0008897667 -389.01255 0 501300 -389.01255 -389.01255 0.00053207881 0.00048582964 0.00099806582 0.00011234095 -389.01255 0 501400 -389.01255 -389.01255 -7.8824783e-05 -0.00029847184 -0.00043048604 0.00049248353 -389.01255 0 501500 -389.01255 -389.01255 3.9712032e-08 4.8683931e-06 -3.6133567e-06 -1.1359002e-06 -389.01255 0 501600 -389.01255 -389.01255 -3.1039707e-08 6.2038198e-08 -1.4865591e-07 -6.5014097e-09 -389.01255 0 501659 -389.01255 -389.01255 -4.6422018e-09 -1.299749e-08 -1.5379579e-08 1.4450463e-08 -389.01255 0 Loop time of 1.1898 on 1 procs for 892 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 = -389.008271893 -389.01255414 -389.01255414 Force two-norm initial, final = 0.738729 2.99415e-11 Force max component initial, final = 0.602148 1.82966e-11 Final line search alpha, max atom move = 1 1.82966e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96869 | 0.96869 | 0.96869 | 0.0 | 81.42 Neigh | 0.03916 | 0.03916 | 0.03916 | 0.0 | 3.29 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 1.70 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.08 Other | | 0.1606 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 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 : 501659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501659 -389.08973 -389.08973 -278.68278 -188.99308 -115.20109 -531.85417 -389.08973 0 501700 -389.09449 -389.09449 -35.841749 -24.943434 -54.727923 -27.85389 -389.09449 0 501800 -389.09493 -389.09493 0.10325932 -0.79331328 0.42974989 0.67334135 -389.09493 0 501900 -389.09496 -389.09496 -0.10942234 0.19324719 -0.83169423 0.31018001 -389.09496 0 502000 -389.09496 -389.09496 0.025538711 0.29145986 -0.20191118 -0.012932543 -389.09496 0 502100 -389.09496 -389.09496 -0.00012502715 -0.00046496452 -0.00043737412 0.00052725719 -389.09496 0 502200 -389.09496 -389.09496 -0.00038023262 -0.00029162928 -0.00046033159 -0.000388737 -389.09496 0 502300 -389.09496 -389.09496 4.8946265e-05 8.7674496e-05 -5.3843755e-06 6.4548674e-05 -389.09496 0 502400 -389.09496 -389.09496 -1.7138188e-07 -1.7649229e-07 -2.7810148e-07 -5.9551858e-08 -389.09496 0 502436 -389.09496 -389.09496 -5.366302e-09 -5.1987549e-09 -2.7498133e-09 -8.1503379e-09 -389.09496 0 Loop time of 1.08173 on 1 procs for 777 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 = -389.089726926 -389.094962727 -389.094962727 Force two-norm initial, final = 0.719309 5.60651e-11 Force max component initial, final = 0.632777 1.33131e-11 Final line search alpha, max atom move = 1 1.33131e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8857 | 0.8857 | 0.8857 | 0.0 | 81.88 Neigh | 0.061814 | 0.061814 | 0.061814 | 0.0 | 5.71 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 1.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.07 Other | | 0.1141 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 502436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502436 -389.18131 -389.18131 -315.54447 -128.92966 -80.61818 -737.08557 -389.18131 0 502500 -389.18779 -389.18779 -13.351338 -9.2203432 -18.623974 -12.209697 -389.18779 0 502600 -389.18801 -389.18801 2.2215266 2.8582339 1.5529728 2.2533732 -389.18801 0 502700 -389.18801 -389.18801 2.1131455 3.0213804 1.5056932 1.812363 -389.18801 0 502800 -389.18801 -389.18801 0.20980882 0.19061426 0.42924382 0.0095683982 -389.18801 0 502900 -389.18801 -389.18801 -0.068180855 -0.015890912 -0.30226749 0.11361584 -389.18801 0 503000 -389.18801 -389.18801 -0.39323727 -0.4817519 -0.32281962 -0.37514028 -389.18801 0 503100 -389.18801 -389.18801 -0.061879951 -0.068408523 -0.057353853 -0.059877478 -389.18801 0 503200 -389.18801 -389.18801 -0.0075566097 -0.012391134 -0.024500445 0.01422175 -389.18801 0 503300 -389.18801 -389.18801 -0.0090799795 -0.043516361 0.0010678637 0.015208559 -389.18801 0 503400 -389.18801 -389.18801 -0.0015513632 -0.001275978 -0.0015487461 -0.0018293655 -389.18801 0 503500 -389.18801 -389.18801 -0.0022669939 -0.0021527434 -0.0024452964 -0.002202942 -389.18801 0 503600 -389.18801 -389.18801 -3.2107575e-05 -2.8288007e-05 -3.7252279e-05 -3.0782439e-05 -389.18801 0 503700 -389.18801 -389.18801 6.9173114e-09 -1.8524079e-08 1.9014903e-08 2.026111e-08 -389.18801 0 503800 -389.18801 -389.18801 1.0420711e-08 -6.022554e-09 2.7783652e-08 9.5010352e-09 -389.18801 0 503829 -389.18801 -389.18801 -3.1378609e-09 6.3581415e-09 -9.9522782e-09 -5.8194458e-09 -389.18801 0 Loop time of 1.98985 on 1 procs for 1393 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 = -389.181308352 -389.188010274 -389.188010274 Force two-norm initial, final = 0.926178 1.59457e-11 Force max component initial, final = 0.876475 1.18261e-11 Final line search alpha, max atom move = 1 1.18261e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 82.84 Neigh | 0.068293 | 0.068293 | 0.068293 | 0.0 | 3.43 Comm | 0.049792 | 0.049792 | 0.049792 | 0.0 | 2.50 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.07 Other | | 0.2216 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 108 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 : 503829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503829 -389.27638 -389.27638 -253.14586 -67.029109 -54.140959 -638.26751 -389.27638 0 503900 -389.28164 -389.28164 -1.6248908 4.6163249 -6.0184135 -3.4725838 -389.28164 0 504000 -389.28172 -389.28172 -0.25797201 -0.075538105 1.1636656 -1.8620435 -389.28172 0 504100 -389.28173 -389.28173 0.10223776 -0.89900977 1.0478467 0.15787635 -389.28173 0 504200 -389.28173 -389.28173 -0.72838367 -0.9661103 -0.81727232 -0.4017684 -389.28173 0 504300 -389.28173 -389.28173 -0.019401671 -0.026931621 -0.013110039 -0.018163352 -389.28173 0 504400 -389.28173 -389.28173 -8.6166918e-05 -0.0032527337 0.014410946 -0.011416713 -389.28173 0 504500 -389.28173 -389.28173 -0.02041574 -0.023622848 -0.021691463 -0.015932908 -389.28173 0 504600 -389.28173 -389.28173 -0.00010731717 0.00016648333 0.0010660575 -0.0015544924 -389.28173 0 504677 -389.28173 -389.28173 6.915063e-06 8.6142656e-06 5.1846894e-06 6.9462342e-06 -389.28173 0 Loop time of 1.00845 on 1 procs for 848 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 = -389.276376904 -389.281726782 -389.281726782 Force two-norm initial, final = 0.800349 4.1966e-08 Force max component initial, final = 0.758558 1.02323e-08 Final line search alpha, max atom move = 1 1.02323e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71316 | 0.71316 | 0.71316 | 0.0 | 70.72 Neigh | 0.12739 | 0.12739 | 0.12739 | 0.0 | 12.63 Comm | 0.05219 | 0.05219 | 0.05219 | 0.0 | 5.18 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.1147 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504677 -389.36115 -389.36115 -189.52039 -53.734933 -25.44144 -489.3848 -389.36115 0 504700 -389.36458 -389.36458 -134.67169 -129.38243 -120.07724 -154.5554 -389.36458 0 504800 -389.36486 -389.36486 9.4551081 6.2757692 8.7207642 13.368791 -389.36486 0 504900 -389.36488 -389.36488 0.099879491 1.6754714 -0.41056304 -0.9652699 -389.36488 0 505000 -389.36488 -389.36488 -0.028184524 -0.80784163 0.49604514 0.22724292 -389.36488 0 505100 -389.36488 -389.36488 0.0033347129 -0.0011392521 0.0014969455 0.0096464453 -389.36488 0 505200 -389.36488 -389.36488 0.00014183141 0.0017669064 -0.0027566009 0.0014151887 -389.36488 0 505263 -389.36488 -389.36488 -0.00069959075 -0.00074888768 -0.0008523989 -0.00049748567 -389.36488 0 Loop time of 0.583914 on 1 procs for 586 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361146206 -389.364877903 -389.364877903 Force two-norm initial, final = 0.621604 1.48865e-06 Force max component initial, final = 0.581389 1.01232e-06 Final line search alpha, max atom move = 1 1.01232e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 79.25 Neigh | 0.031656 | 0.031656 | 0.031656 | 0.0 | 5.42 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 2.45 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.07457 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505263 -389.42516 -389.42516 -154.44796 -89.068883 -45.18777 -329.08724 -389.42516 0 505300 -389.42732 -389.42732 -0.48496692 -9.4273665 7.8390719 0.13339391 -389.42732 0 505400 -389.42741 -389.42741 0.36521368 -1.0316594 1.728919 0.3983815 -389.42741 0 505500 -389.42741 -389.42741 -0.0037231808 -0.0043836658 -0.005113839 -0.0016720377 -389.42741 0 505600 -389.42741 -389.42741 -0.00015285199 -0.00040802834 -0.0016531152 0.0016025876 -389.42741 0 505700 -389.42741 -389.42741 -1.3184305e-05 -1.8707107e-05 -1.0083547e-05 -1.0762263e-05 -389.42741 0 505800 -389.42741 -389.42741 -1.0236524e-07 -4.6921647e-07 -1.4628075e-07 3.0840149e-07 -389.42741 0 505865 -389.42741 -389.42741 -3.4158817e-09 -1.8497849e-09 -4.1957306e-09 -4.2021295e-09 -389.42741 0 Loop time of 0.544065 on 1 procs for 602 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 = -389.425164451 -389.427413242 -389.427413242 Force two-norm initial, final = 0.441414 9.02012e-12 Force max component initial, final = 0.390847 4.99119e-12 Final line search alpha, max atom move = 1 4.99119e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46047 | 0.46047 | 0.46047 | 0.0 | 84.63 Neigh | 0.012107 | 0.012107 | 0.012107 | 0.0 | 2.23 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 2.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.05505 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 41 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 : 505865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505865 -389.46021 -389.46021 -51.772004 -20.599262 -39.809825 -94.906924 -389.46021 0 505900 -389.46079 -389.46079 2.1587378 4.4390674 5.0315618 -2.9944157 -389.46079 0 506000 -389.4608 -389.4608 -0.022108189 -0.032038354 0.25215523 -0.28644144 -389.4608 0 506100 -389.4608 -389.4608 -0.0049424225 0.0065132471 -0.040384426 0.019043911 -389.4608 0 506103 -389.4608 -389.4608 0.026220937 0.021303585 0.074684381 -0.017325155 -389.4608 0 Loop time of 0.374498 on 1 procs for 238 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460211876 -389.460800743 -389.460800743 Force two-norm initial, final = 0.155332 0.000120821 Force max component initial, final = 0.112694 8.86765e-05 Final line search alpha, max atom move = 1 8.86765e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 77.65 Neigh | 0.022047 | 0.022047 | 0.022047 | 0.0 | 5.89 Comm | 0.033587 | 0.033587 | 0.033587 | 0.0 | 8.97 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.06 Other | | 0.02779 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 506103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506103 -389.4606 -389.4606 -7.7215506 45.228983 -2.6702238 -65.723411 -389.4606 0 506200 -389.46066 -389.46066 0.47499227 0.33563674 0.54172608 0.54761398 -389.46066 0 506300 -389.46066 -389.46066 0.03042091 0.033795002 0.027775821 0.029691908 -389.46066 0 506329 -389.46066 -389.46066 -0.00069850413 -0.00062277972 -0.0013099361 -0.00016279661 -389.46066 0 Loop time of 0.241762 on 1 procs for 226 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46059837 -389.460659116 -389.460659116 Force two-norm initial, final = 0.0989224 6.7903e-06 Force max component initial, final = 0.0780343 1.55527e-06 Final line search alpha, max atom move = 1 1.55527e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19932 | 0.19932 | 0.19932 | 0.0 | 82.45 Neigh | 0.0048034 | 0.0048034 | 0.0048034 | 0.0 | 1.99 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 9.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.08 Other | | 0.01336 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506329 -389.42541 -389.42541 81.304586 99.102457 -3.1678448 147.97914 -389.42541 0 506400 -389.42649 -389.42649 1.4131298 1.3350131 1.852012 1.0523642 -389.42649 0 506500 -389.4265 -389.4265 2.1608168 1.5136022 1.3057252 3.6631229 -389.4265 0 506600 -389.4265 -389.4265 0.26287171 3.6972756 -1.8851694 -1.0234911 -389.4265 0 506700 -389.4265 -389.4265 -0.017527737 -0.0072972437 -0.018113375 -0.027172593 -389.4265 0 506800 -389.4265 -389.4265 -0.0049181816 -0.0061426899 -0.0046351278 -0.0039767272 -389.4265 0 506880 -389.4265 -389.4265 -1.8130112e-06 -0.00012382305 0.00014143259 -2.3048574e-05 -389.4265 0 Loop time of 0.46728 on 1 procs for 551 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 = -389.425413836 -389.42650045 -389.42650045 Force two-norm initial, final = 0.251511 2.27454e-07 Force max component initial, final = 0.175694 1.67943e-07 Final line search alpha, max atom move = 1 1.67943e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 81.48 Neigh | 0.0086899 | 0.0086899 | 0.0086899 | 0.0 | 1.86 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 5.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.05381 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 506880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506880 -389.36207 -389.36207 151.34784 84.535072 13.283555 356.22488 -389.36207 0 506900 -389.36453 -389.36453 -16.741274 -25.617781 -28.951356 4.3453139 -389.36453 0 507000 -389.36465 -389.36465 0.88115359 -0.13282038 1.2768824 1.4993987 -389.36465 0 507100 -389.36466 -389.36466 -0.60844324 -0.67110136 -0.52368558 -0.6305428 -389.36466 0 507200 -389.36466 -389.36466 -0.00085801694 0.0039422859 0.0028361153 -0.009352452 -389.36466 0 507300 -389.36466 -389.36466 -2.8893799e-05 0.00024705781 0.00039225225 -0.00072599146 -389.36466 0 507400 -389.36466 -389.36466 1.1949945e-07 -6.8428469e-07 1.9120519e-07 8.5157785e-07 -389.36466 0 507500 -389.36466 -389.36466 1.5267014e-07 2.254768e-07 1.0514937e-07 1.2738424e-07 -389.36466 0 507518 -389.36466 -389.36466 1.7048134e-08 1.2607416e-08 2.3666875e-08 1.4870112e-08 -389.36466 0 Loop time of 0.828373 on 1 procs for 638 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 = -389.362071504 -389.364659631 -389.364659631 Force two-norm initial, final = 0.479145 3.7714e-11 Force max component initial, final = 0.422985 2.81087e-11 Final line search alpha, max atom move = 1 2.81087e-11 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72154 | 0.72154 | 0.72154 | 0.0 | 87.10 Neigh | 0.020454 | 0.020454 | 0.020454 | 0.0 | 2.47 Comm | 0.030641 | 0.030641 | 0.030641 | 0.0 | 3.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.07 Other | | 0.055 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 507518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507518 -389.27939 -389.27939 199.01987 45.962525 61.061401 490.03568 -389.27939 0 507600 -389.28314 -389.28314 9.9196812 13.822269 13.490372 2.4464028 -389.28314 0 507700 -389.28318 -389.28318 -2.1392063 -10.382452 6.5161303 -2.5512975 -389.28318 0 507800 -389.28318 -389.28318 0.8058102 0.5192091 1.1014502 0.79677129 -389.28318 0 507900 -389.28318 -389.28318 0.027278932 -0.012062631 0.0030514227 0.090848006 -389.28318 0 508000 -389.28318 -389.28318 0.012685893 -0.11459174 0.1188373 0.033812121 -389.28318 0 508100 -389.28318 -389.28318 0.024369464 0.13825255 -0.0087762235 -0.056367938 -389.28318 0 508200 -389.28318 -389.28318 -0.0035842366 -0.041634852 0.0086472235 0.022234919 -389.28318 0 508300 -389.28318 -389.28318 0.0090544502 0.010946949 0.0072674992 0.0089489028 -389.28318 0 508400 -389.28318 -389.28318 -1.1022304e-05 2.9564226e-05 -4.9945624e-05 -1.2685515e-05 -389.28318 0 508500 -389.28318 -389.28318 -2.1508196e-05 7.9679616e-06 -8.4573756e-05 1.2081206e-05 -389.28318 0 508600 -389.28318 -389.28318 7.257738e-06 7.6829669e-06 7.304462e-06 6.7857851e-06 -389.28318 0 508700 -389.28318 -389.28318 -2.4421318e-07 -2.4900326e-07 -2.7496979e-07 -2.0866647e-07 -389.28318 0 508713 -389.28318 -389.28318 -3.0759444e-08 -3.4635088e-08 7.2132886e-09 -6.4856532e-08 -389.28318 0 Loop time of 1.41119 on 1 procs for 1195 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 = -389.279386032 -389.283179068 -389.283179068 Force two-norm initial, final = 0.635137 8.79636e-11 Force max component initial, final = 0.581987 7.70167e-11 Final line search alpha, max atom move = 1 7.70167e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 80.72 Neigh | 0.078647 | 0.078647 | 0.078647 | 0.0 | 5.57 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 1.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.08 Other | | 0.1654 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 508713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508713 -389.18615 -389.18615 236.04018 38.031957 90.934299 579.15428 -389.18615 0 508800 -389.1908 -389.1908 -4.4589616 1.4727061 -0.3044132 -14.545178 -389.1908 0 508900 -389.19083 -389.19083 -0.044062202 0.090419352 -0.82630459 0.60369863 -389.19083 0 509000 -389.19083 -389.19083 -0.20738368 -0.11935001 -0.13336203 -0.36943899 -389.19083 0 509100 -389.19083 -389.19083 0.20272137 0.02137182 0.029925905 0.55686638 -389.19083 0 509200 -389.19083 -389.19083 -0.019383203 -0.023675163 -0.017268166 -0.017206281 -389.19083 0 509300 -389.19083 -389.19083 0.013307108 0.082986574 -0.016780778 -0.026284472 -389.19083 0 509400 -389.19083 -389.19083 0.0024766397 0.0046316634 -0.0090157754 0.011814031 -389.19083 0 509500 -389.19083 -389.19083 0.00013299618 0.00037284955 -0.00017117899 0.00019731799 -389.19083 0 509527 -389.19083 -389.19083 -0.0001881562 -0.00044400238 0.00069643234 -0.00081689854 -389.19083 0 Loop time of 0.917331 on 1 procs for 814 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 = -389.186151659 -389.190830209 -389.190830209 Force two-norm initial, final = 0.743736 1.42118e-06 Force max component initial, final = 0.688008 9.70301e-07 Final line search alpha, max atom move = 1 9.70301e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71948 | 0.71948 | 0.71948 | 0.0 | 78.43 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 4.05 Comm | 0.05321 | 0.05321 | 0.05321 | 0.0 | 5.80 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.10 Other | | 0.1065 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 97 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 : 509527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509527 -389.13555 -389.13555 126.56629 12.78769 25.226088 341.68508 -389.13555 0 509600 -389.13698 -389.13698 -1.7856905 4.1883225 -11.066668 1.5212741 -389.13698 0 509700 -389.13699 -389.13699 -0.58513376 0.0056302544 0.74489501 -2.5059265 -389.13699 0 509800 -389.13699 -389.13699 -0.1056667 -0.078434726 0.2946897 -0.53325508 -389.13699 0 509900 -389.13699 -389.13699 -0.12312409 -0.29756611 -0.041371162 -0.030435004 -389.13699 0 510000 -389.13699 -389.13699 0.0088860169 0.015787789 -0.002652991 0.013523253 -389.13699 0 510100 -389.13699 -389.13699 0.00014400539 0.0011736541 -0.0015426226 0.0008009847 -389.13699 0 510200 -389.13699 -389.13699 9.7476205e-05 0.00012781845 5.5144613e-05 0.00010946556 -389.13699 0 510300 -389.13699 -389.13699 -2.054042e-07 -2.0537354e-07 -2.0400834e-07 -2.0683071e-07 -389.13699 0 510392 -389.13699 -389.13699 1.1274628e-08 7.6610999e-09 1.1113235e-08 1.5049549e-08 -389.13699 0 Loop time of 0.604098 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135548387 -389.136993648 -389.136993648 Force two-norm initial, final = 0.428911 2.83503e-11 Force max component initial, final = 0.406038 1.78819e-11 Final line search alpha, max atom move = 1 1.78819e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4981 | 0.4981 | 0.4981 | 0.0 | 82.45 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 3.18 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 3.42 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.14 Other | | 0.06513 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 58 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 : 510392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510392 -389.03244 -389.03244 298.569 107.86845 105.49237 682.34618 -389.03244 0 510400 -389.037 -389.037 -355.41108 -243.05895 -492.33866 -330.83562 -389.037 0 510500 -389.03834 -389.03834 0.88669782 2.7679648 0.39320936 -0.50108073 -389.03834 0 510600 -389.03839 -389.03839 -0.26063133 -0.86206985 -0.31225847 0.39243432 -389.03839 0 510700 -389.03839 -389.03839 0.38460354 0.77084702 0.10831953 0.27464408 -389.03839 0 510800 -389.03839 -389.03839 0.36921001 0.63457787 0.38958418 0.083467963 -389.03839 0 510900 -389.03839 -389.03839 0.0063041756 0.01963089 0.0015416841 -0.0022600469 -389.03839 0 511000 -389.03839 -389.03839 0.026762026 0.03504334 0.017764298 0.027478439 -389.03839 0 511010 -389.03839 -389.03839 0.0024348407 0.0089849696 -0.00075865755 -0.00092178995 -389.03839 0 Loop time of 0.670713 on 1 procs for 618 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 = -389.032443429 -389.03839499 -389.03839499 Force two-norm initial, final = 0.874471 1.30209e-05 Force max component initial, final = 0.811015 1.06849e-05 Final line search alpha, max atom move = 1 1.06849e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54273 | 0.54273 | 0.54273 | 0.0 | 80.92 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 4.95 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.38 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.07804 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511010 -388.94392 -388.94392 371.45519 240.83571 150.34874 723.1811 -388.94392 0 511100 -388.95066 -388.95066 -3.6375531 -1.4504686 5.3461839 -14.808374 -388.95066 0 511200 -388.95077 -388.95077 -2.8837232 -0.86664439 0.42411597 -8.2086412 -388.95077 0 511300 -388.95077 -388.95077 0.51648486 0.49271232 0.091778873 0.96496339 -388.95077 0 511400 -388.95077 -388.95077 0.016378756 0.089491449 -0.063086658 0.022731476 -388.95077 0 511500 -388.95077 -388.95077 -0.0020925808 -0.00030191947 -0.0038618673 -0.0021139555 -388.95077 0 511600 -388.95077 -388.95077 -0.0020546388 -0.0025031918 -0.0021516027 -0.0015091218 -388.95077 0 511700 -388.95077 -388.95077 -2.259714e-05 -1.56738e-05 -2.4351101e-05 -2.7766521e-05 -388.95077 0 511800 -388.95077 -388.95077 -1.7272291e-09 -1.5718167e-09 3.4112535e-08 -3.7722405e-08 -388.95077 0 511886 -388.95077 -388.95077 5.0312704e-09 -1.8697202e-09 2.2224538e-08 -5.2610068e-09 -388.95077 0 Loop time of 1.30354 on 1 procs for 876 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 = -388.943922157 -388.950768544 -388.950768544 Force two-norm initial, final = 0.962026 2.85656e-11 Force max component initial, final = 0.859956 2.64489e-11 Final line search alpha, max atom move = 1 2.64489e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9611 | 0.9611 | 0.9611 | 0.0 | 73.73 Neigh | 0.15175 | 0.15175 | 0.15175 | 0.0 | 11.64 Comm | 0.068192 | 0.068192 | 0.068192 | 0.0 | 5.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.1214 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511886 -388.87572 -388.87572 341.37452 215.08181 143.31136 665.73038 -388.87572 0 511900 -388.88002 -388.88002 -3.6557524 -10.462841 -20.060241 19.555824 -388.88002 0 512000 -388.88168 -388.88168 -6.586454 -5.9761771 -9.1243335 -4.6588513 -388.88168 0 512100 -388.88187 -388.88187 -1.5385439 -1.0954652 1.4048445 -4.9250109 -388.88187 0 512200 -388.88187 -388.88187 -0.18772745 -0.16364336 -0.19477775 -0.20476125 -388.88187 0 512300 -388.88187 -388.88187 -0.018122284 -0.018465418 -0.020103271 -0.015798164 -388.88187 0 512400 -388.88187 -388.88187 0.00062249296 -0.00022181869 0.0021355621 -4.6264492e-05 -388.88187 0 512500 -388.88187 -388.88187 -5.3772729e-05 -7.9317293e-05 -5.7047459e-05 -2.4953436e-05 -388.88187 0 512600 -388.88187 -388.88187 -9.3520578e-07 -9.1418144e-07 -1.0646339e-06 -8.2680204e-07 -388.88187 0 512700 -388.88187 -388.88187 2.0339465e-08 2.4397989e-08 2.1849409e-08 1.4770996e-08 -388.88187 0 512766 -388.88187 -388.88187 1.4600485e-08 1.6041713e-08 1.4624056e-08 1.3135685e-08 -388.88187 0 Loop time of 1.14309 on 1 procs for 880 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 = -388.875715753 -388.881870185 -388.881870185 Force two-norm initial, final = 0.88011 4.33981e-11 Force max component initial, final = 0.792171 1.91018e-11 Final line search alpha, max atom move = 1 1.91018e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86066 | 0.86066 | 0.86066 | 0.0 | 75.29 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 9.26 Comm | 0.057152 | 0.057152 | 0.057152 | 0.0 | 5.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.1184 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 108 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 : 512766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512766 -388.82352 -388.82352 234.73629 86.557138 94.831364 522.82037 -388.82352 0 512800 -388.82728 -388.82728 43.907211 32.314049 26.170429 73.237155 -388.82728 0 512900 -388.82776 -388.82776 -5.3453555 -12.609836 -3.6231734 0.19694279 -388.82776 0 513000 -388.82778 -388.82778 -0.69867699 -1.1184149 -0.7125239 -0.26509214 -388.82778 0 513100 -388.82778 -388.82778 -0.0023778499 0.04451496 -0.0093984978 -0.042250012 -388.82778 0 513200 -388.82778 -388.82778 4.8993316e-07 0.00040185666 -0.00037733868 -2.3048181e-05 -388.82778 0 513300 -388.82778 -388.82778 -3.7050991e-06 1.4418263e-05 -1.6381032e-05 -9.1525283e-06 -388.82778 0 513400 -388.82778 -388.82778 -1.6783215e-05 -1.5689631e-05 -1.8388909e-05 -1.6271104e-05 -388.82778 0 513500 -388.82778 -388.82778 -3.6552502e-08 -1.0370477e-07 -4.9042357e-09 -1.0485023e-09 -388.82778 0 513600 -388.82778 -388.82778 -2.0754937e-09 -3.7286383e-09 -2.5232011e-09 2.5358161e-11 -388.82778 0 513624 -388.82778 -388.82778 -2.4171577e-09 -1.4756073e-09 -6.3522368e-10 -5.140642e-09 -388.82778 0 Loop time of 0.736606 on 1 procs for 858 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 = -388.823522044 -388.827777077 -388.827777077 Force two-norm initial, final = 0.663286 9.11982e-12 Force max component initial, final = 0.622555 6.12011e-12 Final line search alpha, max atom move = 1 6.12011e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52415 | 0.52415 | 0.52415 | 0.0 | 71.16 Neigh | 0.098814 | 0.098814 | 0.098814 | 0.0 | 13.41 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 2.68 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.11 Other | | 0.09297 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513624 -388.7842 -388.7842 158.68326 143.82774 49.460992 282.76105 -388.7842 0 513700 -388.78592 -388.78592 -11.378172 -6.8580708 -16.102868 -11.173577 -388.78592 0 513800 -388.78597 -388.78597 -0.10084843 -0.74363815 -0.91253009 1.353623 -388.78597 0 513900 -388.78597 -388.78597 0.0036432438 0.54692512 -0.65767106 0.12167567 -388.78597 0 514000 -388.78598 -388.78598 0.68247144 0.77220088 0.59635437 0.67885908 -388.78598 0 514100 -388.78598 -388.78598 0.056924423 0.0024354819 0.29018567 -0.12184789 -388.78598 0 514200 -388.78598 -388.78598 0.035039302 -0.06050971 0.19321539 -0.027587772 -388.78598 0 514300 -388.78598 -388.78598 0.058622055 0.081112801 0.014735656 0.080017709 -388.78598 0 514400 -388.78598 -388.78598 1.8679855e-07 -0.041582541 0.0056100794 0.035973022 -388.78598 0 514500 -388.78598 -388.78598 6.0822882e-05 0.00012406364 2.8196631e-05 3.0208376e-05 -388.78598 0 514600 -388.78598 -388.78598 -4.9506505e-07 1.9072125e-05 -5.7412949e-06 -1.4816025e-05 -388.78598 0 514627 -388.78598 -388.78598 -2.9531092e-06 -6.3393767e-06 -2.5528198e-06 3.2868893e-08 -388.78598 0 Loop time of 0.952678 on 1 procs for 1003 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 = -388.784199853 -388.785975093 -388.785975093 Force two-norm initial, final = 0.402632 8.3255e-09 Force max component initial, final = 0.336884 7.55436e-09 Final line search alpha, max atom move = 1 7.55436e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80903 | 0.80903 | 0.80903 | 0.0 | 84.92 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 1.34 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 2.19 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.1089 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 34 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 : 514627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514627 -388.75797 -388.75797 178.79655 263.5745 46.32973 226.48543 -388.75797 0 514700 -388.7593 -388.7593 -11.515521 -13.039526 -12.862731 -8.6443063 -388.7593 0 514800 -388.75934 -388.75934 1.5404158 1.142491 -3.0264466 6.5052031 -388.75934 0 514900 -388.75934 -388.75934 0.079835883 0.07377146 0.48857901 -0.32284282 -388.75934 0 515000 -388.75934 -388.75934 -0.0012347247 -0.0012861118 -0.0020202404 -0.00039782169 -388.75934 0 515100 -388.75934 -388.75934 9.063894e-05 -0.0014541651 1.5368337e-05 0.0017107136 -388.75934 0 515200 -388.75934 -388.75934 -8.0731029e-05 -7.4911674e-05 -9.5549255e-05 -7.1732158e-05 -388.75934 0 515300 -388.75934 -388.75934 -3.1354941e-07 -4.932604e-07 -1.8798095e-07 -2.5940689e-07 -388.75934 0 515383 -388.75934 -388.75934 3.8666467e-08 -1.0233093e-08 1.0998093e-07 1.6251567e-08 -388.75934 0 Loop time of 1.01236 on 1 procs for 756 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 = -388.757971576 -388.759341453 -388.759341453 Force two-norm initial, final = 0.429803 1.34732e-10 Force max component initial, final = 0.314131 1.31148e-10 Final line search alpha, max atom move = 1 1.31148e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75993 | 0.75993 | 0.75993 | 0.0 | 75.07 Neigh | 0.051797 | 0.051797 | 0.051797 | 0.0 | 5.12 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 1.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.07 Other | | 0.1796 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 515383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515383 -388.74865 -388.74865 88.146725 166.54277 23.808907 74.088496 -388.74865 0 515400 -388.74887 -388.74887 -3.5882917 -2.3915923 -5.5037685 -2.8695143 -388.74887 0 515500 -388.74892 -388.74892 5.7987047 6.0265803 6.4657869 4.9037469 -388.74892 0 515600 -388.74892 -388.74892 0.070986121 0.058898432 0.24164751 -0.087587582 -388.74892 0 515700 -388.74892 -388.74892 0.20865657 0.13409628 0.3503194 0.14155404 -388.74892 0 515800 -388.74892 -388.74892 0.025509436 0.01639571 0.043905962 0.016226635 -388.74892 0 515900 -388.74892 -388.74892 -0.0047118512 0.002769927 -0.0070346082 -0.0098708723 -388.74892 0 515917 -388.74892 -388.74892 0.0026110702 0.0046207832 0.0023119844 0.00090044292 -388.74892 0 Loop time of 0.548128 on 1 procs for 534 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 = -388.748650202 -388.748917558 -388.748917558 Force two-norm initial, final = 0.223889 6.91828e-06 Force max component initial, final = 0.198564 5.50925e-06 Final line search alpha, max atom move = 1 5.50925e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44918 | 0.44918 | 0.44918 | 0.0 | 81.95 Neigh | 0.015195 | 0.015195 | 0.015195 | 0.0 | 2.77 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 5.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.05483 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 515917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515917 -388.74841 -388.74841 -32.971525 -1.889477 -23.770586 -73.254511 -388.74841 0 516000 -388.74845 -388.74845 -1.4208261 1.9187775 -3.3794518 -2.8018041 -388.74845 0 516100 -388.74845 -388.74845 -0.2056776 -0.60757374 -0.1911484 0.18168932 -388.74845 0 516200 -388.74845 -388.74845 -0.096628753 -0.075337357 -0.063134248 -0.15141465 -388.74845 0 516300 -388.74845 -388.74845 0.0051109461 -0.0079313301 0.049274593 -0.026010425 -388.74845 0 516400 -388.74845 -388.74845 -0.0079549083 0.057852106 -0.11592468 0.034207848 -388.74845 0 516500 -388.74845 -388.74845 0.00039352217 -0.010232458 0.0035963574 0.0078166675 -388.74845 0 516600 -388.74845 -388.74845 -0.0001340219 9.2975991e-05 -0.00023589878 -0.0002591429 -388.74845 0 516656 -388.74845 -388.74845 -1.3997422e-08 5.2650486e-07 -4.8786511e-07 -8.0632012e-08 -388.74845 0 Loop time of 1.01551 on 1 procs for 739 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 = -388.748405823 -388.74845165 -388.74845165 Force two-norm initial, final = 0.0923338 3.29251e-09 Force max component initial, final = 0.0873547 7.42393e-10 Final line search alpha, max atom move = 1 7.42393e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81168 | 0.81168 | 0.81168 | 0.0 | 79.93 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 1.94 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 1.93 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.1636 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14301 Ave neighs/atom = 123.284 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 : 516656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516656 -388.75837 -388.75837 -159.41377 -194.52529 -70.365242 -213.35078 -388.75837 0 516700 -388.75907 -388.75907 21.281034 38.402563 -4.7657834 30.206323 -388.75907 0 516800 -388.75916 -388.75916 -4.1304907 -3.6695486 -3.7144299 -5.0074937 -388.75916 0 516900 -388.75916 -388.75916 0.27725148 -0.59923626 0.92165107 0.50933964 -388.75916 0 517000 -388.75917 -388.75917 -0.25800141 -0.99054348 0.80530213 -0.58876287 -388.75917 0 517100 -388.75917 -388.75917 0.062944927 0.094732317 -0.015561676 0.10966414 -388.75917 0 517200 -388.75917 -388.75917 0.025717017 0.035794644 0.02500058 0.016355828 -388.75917 0 517300 -388.75917 -388.75917 0.020031187 0.0056503039 -0.0037061914 0.058149448 -388.75917 0 517400 -388.75917 -388.75917 0.014817615 0.014639514 0.034073963 -0.0042606303 -388.75917 0 517500 -388.75917 -388.75917 3.8023299e-05 -9.1314234e-07 2.9013894e-05 8.5969145e-05 -388.75917 0 517600 -388.75917 -388.75917 3.665097e-05 5.253031e-05 3.3013347e-05 2.4409253e-05 -388.75917 0 517700 -388.75917 -388.75917 7.9132636e-09 -6.1427723e-08 8.9811669e-08 -4.6441557e-09 -388.75917 0 517716 -388.75917 -388.75917 1.7730589e-08 7.1972569e-08 -1.2417866e-07 1.0539786e-07 -388.75917 0 Loop time of 1.65004 on 1 procs for 1060 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 = -388.758367373 -388.759166279 -388.759166279 Force two-norm initial, final = 0.359599 2.2981e-10 Force max component initial, final = 0.254398 1.48005e-10 Final line search alpha, max atom move = 1 1.48005e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3789 | 1.3789 | 1.3789 | 0.0 | 83.57 Neigh | 0.042205 | 0.042205 | 0.042205 | 0.0 | 2.56 Comm | 0.052811 | 0.052811 | 0.052811 | 0.0 | 3.20 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.07 Other | | 0.1747 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517716 -388.78578 -388.78578 -224.93153 -263.23932 -86.546613 -325.00866 -388.78578 0 517800 -388.78764 -388.78764 -1.3996706 -2.5364815 -0.35439905 -1.3081311 -388.78764 0 517900 -388.78768 -388.78768 -0.32094961 -0.204211 -0.16253852 -0.5960993 -388.78768 0 518000 -388.78768 -388.78768 -1.0285393 -2.4509188 -0.43967678 -0.19502231 -388.78768 0 518100 -388.78768 -388.78768 -0.016069987 -0.021449746 -0.034440091 0.007679876 -388.78768 0 518200 -388.78768 -388.78768 0.12007487 0.098632851 0.17096057 0.090631189 -388.78768 0 518300 -388.78768 -388.78768 0.030923866 0.055754051 0.01621754 0.020800007 -388.78768 0 518400 -388.78768 -388.78768 0.014358186 0.018939248 -0.0025511002 0.02668641 -388.78768 0 518462 -388.78768 -388.78768 0.0011455462 0.0048717774 0.0012496554 -0.0026847943 -388.78768 0 Loop time of 1.23352 on 1 procs for 746 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 = -388.785777096 -388.787680882 -388.787680882 Force two-norm initial, final = 0.520782 2.92448e-05 Force max component initial, final = 0.387409 7.44289e-06 Final line search alpha, max atom move = 1 7.44289e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99764 | 0.99764 | 0.99764 | 0.0 | 80.88 Neigh | 0.083155 | 0.083155 | 0.083155 | 0.0 | 6.74 Comm | 0.053686 | 0.053686 | 0.053686 | 0.0 | 4.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.08 Other | | 0.09795 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 518462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518462 -388.82941 -388.82941 -187.89047 -135.11606 -82.909846 -345.64552 -388.82941 0 518500 -388.83131 -388.83131 25.719377 64.660999 15.860895 -3.3637611 -388.83131 0 518600 -388.83147 -388.83147 -0.93712529 -0.75435778 -1.1790195 -0.87799859 -388.83147 0 518700 -388.83147 -388.83147 -0.41552771 -0.29137913 -0.98926887 0.034064874 -388.83147 0 518800 -388.83147 -388.83147 -0.70697093 -0.5977111 -1.562715 0.039513254 -388.83147 0 518900 -388.83147 -388.83147 0.00055266644 0.0012064136 0.0011577028 -0.00070611709 -388.83147 0 519000 -388.83147 -388.83147 0.0017619023 0.0034388666 0.0020917835 -0.00024494303 -388.83147 0 519100 -388.83147 -388.83147 0.00026868009 0.00021848633 0.00024559952 0.00034195441 -388.83147 0 519200 -388.83147 -388.83147 5.0810567e-07 6.0705911e-07 6.1260069e-07 3.0465722e-07 -388.83147 0 519256 -388.83147 -388.83147 -4.9122706e-08 -5.226755e-08 -4.0143299e-08 -5.4957269e-08 -388.83147 0 Loop time of 1.29833 on 1 procs for 794 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 = -388.82940647 -388.831474444 -388.831474444 Force two-norm initial, final = 0.471138 1.09054e-10 Force max component initial, final = 0.411833 6.54823e-11 Final line search alpha, max atom move = 1 6.54823e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 80.66 Neigh | 0.065844 | 0.065844 | 0.065844 | 0.0 | 5.07 Comm | 0.077761 | 0.077761 | 0.077761 | 0.0 | 5.99 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.1063 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 84 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 : 519256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519256 -388.88372 -388.88372 -183.10515 -80.109057 -90.638417 -378.56798 -388.88372 0 519300 -388.88609 -388.88609 -39.203133 -26.686541 -71.54317 -19.379688 -388.88609 0 519400 -388.88619 -388.88619 -4.8011933 -2.2662424 -9.7280384 -2.4092991 -388.88619 0 519500 -388.88619 -388.88619 -1.6044933 -2.8922914 0.027646587 -1.948835 -388.88619 0 519600 -388.8862 -388.8862 -2.2810491 -0.13738498 -4.4337455 -2.2720168 -388.8862 0 519700 -388.8862 -388.8862 -0.0012133981 -0.044689273 0.064305104 -0.023256025 -388.8862 0 519800 -388.8862 -388.8862 -0.027442643 -0.10477007 0.018921727 0.0035204074 -388.8862 0 519860 -388.8862 -388.8862 -0.0092947558 -0.029808912 -0.0020163606 0.0039410051 -388.8862 0 Loop time of 0.97512 on 1 procs for 604 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 = -388.883720986 -388.886200075 -388.886200075 Force two-norm initial, final = 0.496769 4.06265e-05 Force max component initial, final = 0.450906 3.54934e-05 Final line search alpha, max atom move = 1 3.54934e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7653 | 0.7653 | 0.7653 | 0.0 | 78.48 Neigh | 0.09844 | 0.09844 | 0.09844 | 0.0 | 10.10 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 2.17 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.08942 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 519860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519860 -388.94725 -388.94725 -259.21398 -193.87781 -117.86795 -465.89619 -388.94725 0 519900 -388.95083 -388.95083 77.802054 62.511381 112.5741 58.320676 -388.95083 0 520000 -388.95101 -388.95101 -4.3781385 -3.2546813 -9.65178 -0.2279543 -388.95101 0 520100 -388.95102 -388.95102 -0.57061573 -0.85499367 -1.9391148 1.0822612 -388.95102 0 520200 -388.95102 -388.95102 0.50921814 0.50968542 0.64734263 0.37062638 -388.95102 0 520300 -388.95102 -388.95102 0.41324705 0.38488296 0.42379253 0.43106566 -388.95102 0 520400 -388.95102 -388.95102 0.092350563 0.091798474 0.098332781 0.086920435 -388.95102 0 520500 -388.95102 -388.95102 -0.010033041 0.031066418 -0.013611967 -0.047553573 -388.95102 0 520600 -388.95102 -388.95102 -0.012140607 0.030935023 -0.049829983 -0.01752686 -388.95102 0 520700 -388.95102 -388.95102 0.00054145186 0.0010867818 -0.0007235485 0.0012611222 -388.95102 0 520731 -388.95102 -388.95102 4.4422549e-05 0.00032187357 -4.3153825e-05 -0.0001454521 -388.95102 0 Loop time of 1.40284 on 1 procs for 871 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 = -388.947252975 -388.951020833 -388.951020833 Force two-norm initial, final = 0.645342 4.27534e-07 Force max component initial, final = 0.554744 3.83136e-07 Final line search alpha, max atom move = 1 3.83136e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 79.39 Neigh | 0.079872 | 0.079872 | 0.079872 | 0.0 | 5.69 Comm | 0.03112 | 0.03112 | 0.03112 | 0.0 | 2.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.177 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 520731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520731 -389.02503 -389.02503 -303.80313 -257.26697 -126.5628 -527.57963 -389.02503 0 520800 -389.02963 -389.02963 23.071513 15.472031 21.784216 31.958292 -389.02963 0 520900 -389.02975 -389.02975 1.7959868 -0.41752448 3.3337094 2.4717756 -389.02975 0 521000 -389.02976 -389.02976 -0.011015739 0.33453129 -0.15387859 -0.21369992 -389.02976 0 521100 -389.02976 -389.02976 -0.00015046329 -0.0035815782 0.0032215106 -9.132228e-05 -389.02976 0 521199 -389.02976 -389.02976 9.9705671e-05 0.00011386296 9.0697481e-05 9.4556573e-05 -389.02976 0 Loop time of 0.775909 on 1 procs for 468 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 = -389.025034 -389.029755134 -389.029755134 Force two-norm initial, final = 0.747966 2.06737e-07 Force max component initial, final = 0.627914 1.35475e-07 Final line search alpha, max atom move = 1 1.35475e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62065 | 0.62065 | 0.62065 | 0.0 | 79.99 Neigh | 0.086436 | 0.086436 | 0.086436 | 0.0 | 11.14 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 1.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.05379 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 521199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521199 -389.1135 -389.1135 -344.94307 -195.7986 -88.612467 -750.41813 -389.1135 0 521200 -389.11376 -389.11376 151.79086 244.39787 309.44762 -98.472909 -389.11376 0 521300 -389.12085 -389.12085 9.5527046 -15.583003 39.051737 5.1893792 -389.12085 0 521400 -389.12096 -389.12096 -0.76811759 -1.3252891 -0.41299774 -0.56606589 -389.12096 0 521500 -389.12096 -389.12096 0.13850916 0.15552226 -0.22574342 0.48574863 -389.12096 0 521600 -389.12096 -389.12096 0.0045917888 0.016151655 0.020878385 -0.023254674 -389.12096 0 521700 -389.12096 -389.12096 0.011133401 0.012357801 0.013581729 0.0074606714 -389.12096 0 521800 -389.12096 -389.12096 0.0004948906 0.00045027257 0.00081073972 0.00022365952 -389.12096 0 521900 -389.12096 -389.12096 4.9105707e-07 -2.2533598e-06 1.2127647e-06 2.5137664e-06 -389.12096 0 522000 -389.12096 -389.12096 -1.3178298e-07 -1.2860804e-07 -1.6830793e-07 -9.8432975e-08 -389.12096 0 522100 -389.12096 -389.12096 -3.7313539e-10 -8.2966804e-10 -6.8790992e-10 3.9817179e-10 -389.12096 0 522133 -389.12096 -389.12096 -7.5754528e-10 -3.9985858e-09 2.1436454e-09 -4.1769545e-10 -389.12096 0 Loop time of 1.0653 on 1 procs for 934 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 = -389.113501958 -389.120956252 -389.120956252 Force two-norm initial, final = 0.959293 5.92693e-12 Force max component initial, final = 0.892707 4.75374e-12 Final line search alpha, max atom move = 1 4.75374e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86054 | 0.86054 | 0.86054 | 0.0 | 80.78 Neigh | 0.038134 | 0.038134 | 0.038134 | 0.0 | 3.58 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 3.64 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.11 Other | | 0.1266 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 92 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 : 522133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522133 -389.21329 -389.21329 -283.29666 -86.623149 -53.606578 -709.66026 -389.21329 0 522200 -389.21948 -389.21948 8.1297606 26.668536 5.353502 -7.6327561 -389.21948 0 522300 -389.21972 -389.21972 2.9294667 0.30583457 3.9582972 4.5242685 -389.21972 0 522400 -389.21972 -389.21972 0.82137658 -0.33194359 2.2734331 0.52264023 -389.21972 0 522500 -389.21972 -389.21972 3.3964018 3.0595254 4.1482551 2.9814248 -389.21972 0 522600 -389.21972 -389.21972 0.20770644 1.0556674 0.17392697 -0.60647507 -389.21972 0 522700 -389.21972 -389.21972 0.0056386201 0.019064589 -0.01798134 0.015832611 -389.21972 0 522800 -389.21972 -389.21972 0.0053205041 0.019645604 0.0078039699 -0.011488061 -389.21972 0 522900 -389.21972 -389.21972 0.001044205 0.00057847362 0.00027225179 0.0022818894 -389.21972 0 523000 -389.21972 -389.21972 1.887858e-05 3.549528e-05 5.203814e-05 -3.089768e-05 -389.21972 0 523100 -389.21972 -389.21972 -8.3650666e-09 3.353579e-07 1.3889517e-07 -4.9934827e-07 -389.21972 0 523200 -389.21972 -389.21972 -4.2694542e-10 2.6282836e-08 -1.0629721e-08 -1.6933951e-08 -389.21972 0 523300 -389.21972 -389.21972 -3.3013349e-09 4.2854206e-09 -9.6237282e-09 -4.5656971e-09 -389.21972 0 523346 -389.21972 -389.21972 4.3668169e-10 -1.3607342e-09 1.3373459e-09 1.3334334e-09 -389.21972 0 Loop time of 1.16492 on 1 procs for 1213 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 = -389.213290567 -389.219720558 -389.219720558 Force two-norm initial, final = 0.886742 3.13395e-12 Force max component initial, final = 0.843676 1.61674e-12 Final line search alpha, max atom move = 1 1.61674e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95202 | 0.95202 | 0.95202 | 0.0 | 81.72 Neigh | 0.042823 | 0.042823 | 0.042823 | 0.0 | 3.68 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 3.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.12 Other | | 0.1317 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 523346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523346 -389.30954 -389.30954 -223.26568 -51.696108 -26.533221 -591.5677 -389.30954 0 523400 -389.3143 -389.3143 12.958325 19.656574 2.8117606 16.40664 -389.3143 0 523500 -389.31446 -389.31446 -4.9108849 -3.9434418 -12.199339 1.4101263 -389.31446 0 523600 -389.31447 -389.31447 0.0403714 0.00025202497 -0.071270123 0.1921323 -389.31447 0 523700 -389.31447 -389.31447 -0.036778159 0.043004485 -0.0079244488 -0.14541451 -389.31447 0 523800 -389.31447 -389.31447 -0.0022685393 -0.0025415636 -0.0022000215 -0.0020640329 -389.31447 0 523900 -389.31447 -389.31447 7.2438303e-06 -1.1882643e-05 3.3046043e-05 5.680916e-07 -389.31447 0 524000 -389.31447 -389.31447 3.2320256e-07 2.7203828e-06 -2.2102725e-06 4.5949738e-07 -389.31447 0 524100 -389.31447 -389.31447 7.9516011e-08 9.4743088e-08 6.3281831e-08 8.0523115e-08 -389.31447 0 524200 -389.31447 -389.31447 4.2038893e-08 4.9702579e-08 7.9348468e-08 -2.934368e-09 -389.31447 0 524300 -389.31447 -389.31447 7.122838e-09 5.6052788e-09 5.2741985e-09 1.0489037e-08 -389.31447 0 Loop time of 1.27569 on 1 procs for 954 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 = -389.309535567 -389.314465523 -389.314465523 Force two-norm initial, final = 0.74359 1.83384e-11 Force max component initial, final = 0.70295 1.24668e-11 Final line search alpha, max atom move = 1 1.24668e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 79.61 Neigh | 0.066064 | 0.066064 | 0.066064 | 0.0 | 5.18 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.08 Other | | 0.1512 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 98 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 : 524300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524300 -389.39046 -389.39046 -198.63135 -97.05429 -52.006971 -446.83278 -389.39046 0 524400 -389.39388 -389.39388 -7.7146454 8.5174789 -25.683063 -5.9783525 -389.39388 0 524500 -389.3939 -389.3939 1.2760486 2.3016468 -0.10049744 1.6269964 -389.3939 0 524600 -389.3939 -389.3939 -0.013753406 -0.027828366 -0.0099377777 -0.0034940738 -389.3939 0 524700 -389.3939 -389.3939 -0.014489271 -0.014111172 -0.017997912 -0.011358729 -389.3939 0 524800 -389.3939 -389.3939 3.9755236e-06 5.9580741e-05 -0.00012324496 7.5590793e-05 -389.3939 0 524900 -389.3939 -389.3939 5.3620513e-09 2.3756368e-07 -8.3284653e-07 6.11369e-07 -389.3939 0 525000 -389.3939 -389.3939 1.2448378e-07 2.2281667e-07 3.8467609e-08 1.1216704e-07 -389.3939 0 525100 -389.3939 -389.3939 1.1292952e-08 1.2254816e-08 3.3490569e-09 1.8274983e-08 -389.3939 0 Loop time of 0.710461 on 1 procs for 800 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 = -389.39046165 -389.393900645 -389.393900645 Force two-norm initial, final = 0.583917 2.78647e-11 Force max component initial, final = 0.530785 2.17114e-11 Final line search alpha, max atom move = 1 2.17114e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56327 | 0.56327 | 0.56327 | 0.0 | 79.28 Neigh | 0.054962 | 0.054962 | 0.054962 | 0.0 | 7.74 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.15 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.13 Other | | 0.06883 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525100 -389.44598 -389.44598 -140.57639 -86.004596 -67.622841 -268.10173 -389.44598 0 525200 -389.44773 -389.44773 0.99440425 -6.2881721 4.1640507 5.1073342 -389.44773 0 525300 -389.44773 -389.44773 -0.060930328 -0.054773712 -0.065911995 -0.062105278 -389.44773 0 525400 -389.44773 -389.44773 0.025326436 -0.0027779191 0.085896131 -0.007138904 -389.44773 0 525500 -389.44773 -389.44773 0.025294654 0.024591291 0.027603002 0.02368967 -389.44773 0 525600 -389.44773 -389.44773 -1.5370152e-06 -6.247933e-06 -3.5420771e-06 5.1789645e-06 -389.44773 0 525686 -389.44773 -389.44773 -7.2701848e-06 8.0345083e-07 -1.4076593e-05 -8.5374121e-06 -389.44773 0 Loop time of 0.525781 on 1 procs for 586 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 = -389.445975116 -389.447730581 -389.447730581 Force two-norm initial, final = 0.374888 1.97204e-08 Force max component initial, final = 0.318387 1.67135e-08 Final line search alpha, max atom move = 1 1.67135e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4266 | 0.4266 | 0.4266 | 0.0 | 81.14 Neigh | 0.034805 | 0.034805 | 0.034805 | 0.0 | 6.62 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 3.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.0474 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 88 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 : 525686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525686 -389.4699 -389.4699 -5.1912592 35.878311 -9.3908907 -42.061198 -389.4699 0 525700 -389.47008 -389.47008 -1.0199399 -0.02037021 -1.8219737 -1.2174757 -389.47008 0 525800 -389.47008 -389.47008 -0.13309219 -0.30252132 -0.01975007 -0.077005191 -389.47008 0 525900 -389.47008 -389.47008 -0.050946384 0.010637816 -0.052354608 -0.11112236 -389.47008 0 526000 -389.47008 -389.47008 -0.046691292 -0.058938899 -0.050717031 -0.030417947 -389.47008 0 Loop time of 0.232148 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469897725 -389.470082816 -389.470082816 Force two-norm initial, final = 0.0862016 0.000111765 Force max component initial, final = 0.04994 6.99742e-05 Final line search alpha, max atom move = 1 6.99742e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19757 | 0.19757 | 0.19757 | 0.0 | 85.11 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.38 Comm | 0.0074043 | 0.0074043 | 0.0074043 | 0.0 | 3.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.15 Other | | 0.02588 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526000 -389.4572 -389.4572 -3.5880283 53.560495 -18.554324 -45.770256 -389.4572 0 526100 -389.45745 -389.45745 1.6122466 0.30292088 3.1125647 1.4212542 -389.45745 0 526200 -389.45745 -389.45745 1.1870759 1.4843104 0.5430208 1.5338966 -389.45745 0 526300 -389.45745 -389.45745 -0.14137383 0.19506601 -0.35733472 -0.26185278 -389.45745 0 526400 -389.45745 -389.45745 -0.13519538 -0.16354617 -0.11744659 -0.12459337 -389.45745 0 526500 -389.45745 -389.45745 0.00033308069 0.00097692767 -0.00048884466 0.00051115906 -389.45745 0 526600 -389.45745 -389.45745 1.1444817e-05 3.0589553e-05 6.3966469e-06 -2.6517483e-06 -389.45745 0 526651 -389.45745 -389.45745 -1.8120184e-05 1.0810343e-06 -3.8459106e-05 -1.6982482e-05 -389.45745 0 Loop time of 0.512357 on 1 procs for 651 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 = -389.457195855 -389.457452437 -389.457452437 Force two-norm initial, final = 0.110146 5.00321e-08 Force max component initial, final = 0.0635932 4.56627e-08 Final line search alpha, max atom move = 1 4.56627e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43495 | 0.43495 | 0.43495 | 0.0 | 84.89 Neigh | 0.0040438 | 0.0040438 | 0.0040438 | 0.0 | 0.79 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 3.20 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.15 Other | | 0.0561 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 526651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526651 -389.41257 -389.41257 94.884498 83.113266 -14.131745 215.67197 -389.41257 0 526700 -389.41404 -389.41404 -10.494506 -15.354364 -6.3976818 -9.7314726 -389.41404 0 526800 -389.41406 -389.41406 -7.6423424 -10.9564 -8.515099 -3.4555284 -389.41406 0 526900 -389.41407 -389.41407 -0.69535631 -0.073333543 -0.86936859 -1.1433668 -389.41407 0 527000 -389.41407 -389.41407 -0.31393155 -0.26075538 0.25168987 -0.93272914 -389.41407 0 527100 -389.41407 -389.41407 -0.0035234535 -0.0041224678 -0.0053970937 -0.0010507991 -389.41407 0 527200 -389.41407 -389.41407 0.00082081856 0.00096971822 0.00095432583 0.00053841162 -389.41407 0 527300 -389.41407 -389.41407 0.00029920668 0.00020074195 0.00024916892 0.00044770916 -389.41407 0 527400 -389.41407 -389.41407 -3.306072e-07 -1.3947393e-06 2.1842012e-07 1.8449757e-07 -389.41407 0 527500 -389.41407 -389.41407 5.0520076e-08 1.1363225e-08 5.9606975e-08 8.059003e-08 -389.41407 0 527600 -389.41407 -389.41407 -3.3439935e-09 -1.4601497e-09 -1.0519807e-08 1.9479766e-09 -389.41407 0 527626 -389.41407 -389.41407 -4.5104862e-10 -6.2704257e-09 -9.7741843e-09 1.4691464e-08 -389.41407 0 Loop time of 0.745673 on 1 procs for 975 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 = -389.412572994 -389.414068236 -389.414068236 Force two-norm initial, final = 0.316268 2.24423e-11 Force max component initial, final = 0.256068 1.74425e-11 Final line search alpha, max atom move = 1 1.74425e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61681 | 0.61681 | 0.61681 | 0.0 | 82.72 Neigh | 0.015009 | 0.015009 | 0.015009 | 0.0 | 2.01 Comm | 0.032146 | 0.032146 | 0.032146 | 0.0 | 4.31 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.14 Other | | 0.08046 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 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 : 527626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527626 -389.34337 -389.34337 163.59437 64.987762 35.002915 390.79244 -389.34337 0 527700 -389.34621 -389.34621 -13.904638 -4.8895912 -22.438795 -14.385528 -389.34621 0 527800 -389.34623 -389.34623 0.050715787 -0.170179 0.073908266 0.24841809 -389.34623 0 527900 -389.34623 -389.34623 0.31931395 0.37579651 0.13866807 0.44347728 -389.34623 0 528000 -389.34623 -389.34623 0.00025427166 0.0091910645 0.0007185941 -0.0091468436 -389.34623 0 528100 -389.34623 -389.34623 2.8042196e-06 1.1258424e-05 -5.3270643e-06 2.4812992e-06 -389.34623 0 528200 -389.34623 -389.34623 -1.7823995e-07 -1.2938846e-07 -1.8319793e-07 -2.2213347e-07 -389.34623 0 528300 -389.34623 -389.34623 -1.8275507e-08 -6.0614273e-09 -2.2218217e-08 -2.6546876e-08 -389.34623 0 528324 -389.34623 -389.34623 -8.1759379e-09 -6.85814e-09 -8.7624661e-09 -8.9072077e-09 -389.34623 0 Loop time of 0.581008 on 1 procs for 698 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 = -389.343371559 -389.346232967 -389.346232967 Force two-norm initial, final = 0.51618 2.39008e-11 Force max component initial, final = 0.464046 1.05759e-11 Final line search alpha, max atom move = 1 1.05759e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 82.07 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 3.71 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.14 Other | | 0.0618 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 528324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528324 -389.25828 -389.25828 198.84056 34.947616 61.1943 500.37977 -389.25828 0 528400 -389.26211 -389.26211 -3.7010674 -11.136198 -2.7425355 2.7755311 -389.26211 0 528500 -389.26214 -389.26214 0.57537801 0.62104133 1.0346153 0.07047742 -389.26214 0 528600 -389.26214 -389.26214 0.26534406 -0.15660245 0.56079341 0.39184123 -389.26214 0 528700 -389.26215 -389.26215 -1.122506 0.41427032 -2.1130633 -1.6687249 -389.26215 0 528800 -389.26215 -389.26215 -0.0017836242 -0.0055427815 -0.001450669 0.001642578 -389.26215 0 528900 -389.26215 -389.26215 -0.0010694779 -0.0012032188 -0.00032718631 -0.0016780286 -389.26215 0 529000 -389.26215 -389.26215 -9.848977e-07 -3.5700941e-06 -2.0143783e-06 2.6297793e-06 -389.26215 0 529049 -389.26215 -389.26215 -1.4551248e-05 -2.0398284e-05 -8.2477433e-06 -1.5007717e-05 -389.26215 0 Loop time of 0.527443 on 1 procs for 725 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 = -389.258275788 -389.262145497 -389.262145497 Force two-norm initial, final = 0.644917 3.16768e-08 Force max component initial, final = 0.594306 2.42373e-08 Final line search alpha, max atom move = 1 2.42373e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41146 | 0.41146 | 0.41146 | 0.0 | 78.01 Neigh | 0.044084 | 0.044084 | 0.044084 | 0.0 | 8.36 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 3.57 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.13 Other | | 0.05228 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 102 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 : 529049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529049 -389.16631 -389.16631 231.45371 45.350354 78.018306 570.99246 -389.16631 0 529100 -389.17073 -389.17073 19.050571 -5.993645 33.194657 29.950699 -389.17073 0 529200 -389.17084 -389.17084 -0.4683384 -2.4885889 -3.7679769 4.8515507 -389.17084 0 529300 -389.17084 -389.17084 0.054077108 -0.052527309 0.038736024 0.17602261 -389.17084 0 529400 -389.17084 -389.17084 0.014412978 0.0076177594 -0.0039812903 0.039602466 -389.17084 0 529500 -389.17084 -389.17084 0.0035394307 0.0057194535 0.0043464066 0.00055243207 -389.17084 0 529600 -389.17084 -389.17084 -4.9337724e-05 8.5027961e-05 -0.0001082671 -0.00012477403 -389.17084 0 529686 -389.17084 -389.17084 1.049469e-05 1.0574361e-05 1.2833084e-05 8.0766241e-06 -389.17084 0 Loop time of 0.445109 on 1 procs for 637 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 = -389.166314361 -389.170843225 -389.170843225 Force two-norm initial, final = 0.730356 2.82974e-08 Force max component initial, final = 0.678367 1.52517e-08 Final line search alpha, max atom move = 1 1.52517e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 80.02 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 6.12 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 3.48 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.04551 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529686 -389.07627 -389.07627 271.98729 111.04288 105.96312 598.95588 -389.07627 0 529700 -389.08037 -389.08037 -74.783004 -191.88928 28.025279 -60.485009 -389.08037 0 529800 -389.08107 -389.08107 -2.3639072 -4.0118297 -1.0780202 -2.0018716 -389.08107 0 529900 -389.0811 -389.0811 0.056415279 0.76240128 -0.31361705 -0.27953838 -389.0811 0 530000 -389.0811 -389.0811 -0.036269751 -0.1078495 -0.017342985 0.01638323 -389.0811 0 530055 -389.0811 -389.0811 0.018568837 0.018350136 0.017369725 0.019986651 -389.0811 0 Loop time of 0.289209 on 1 procs for 369 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076266522 -389.081099374 -389.081099374 Force two-norm initial, final = 0.774695 3.95773e-05 Force max component initial, final = 0.711836 2.37518e-05 Final line search alpha, max atom move = 1 2.37518e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22577 | 0.22577 | 0.22577 | 0.0 | 78.07 Neigh | 0.022845 | 0.022845 | 0.022845 | 0.0 | 7.90 Comm | 0.010371 | 0.010371 | 0.010371 | 0.0 | 3.59 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.14 Other | | 0.02974 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 68 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 : 530055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530055 -388.99744 -388.99744 303.26433 189.16263 124.04495 596.58542 -388.99744 0 530100 -389.00183 -389.00183 -28.434107 -44.216774 -63.461175 22.375628 -389.00183 0 530200 -389.00223 -389.00223 0.53005208 2.9988551 -1.3408539 -0.067845056 -389.00223 0 530300 -389.00224 -389.00224 0.6386176 1.5039107 0.081372221 0.33056992 -389.00224 0 530400 -389.00224 -389.00224 0.96796229 1.9566606 0.68818612 0.2590401 -389.00224 0 530500 -389.00224 -389.00224 0.029334084 0.034301779 0.028216535 0.025483937 -389.00224 0 530600 -389.00224 -389.00224 0.00045636115 0.0033791793 0.003216576 -0.0052266719 -389.00224 0 530612 -389.00224 -389.00224 0.0053486951 0.0053689516 0.0061557585 0.0045213752 -389.00224 0 Loop time of 0.369402 on 1 procs for 557 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 = -388.997437757 -389.002238813 -389.002238813 Force two-norm initial, final = 0.792275 1.12932e-05 Force max component initial, final = 0.709334 7.32387e-06 Final line search alpha, max atom move = 1 7.32387e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28101 | 0.28101 | 0.28101 | 0.0 | 76.07 Neigh | 0.04085 | 0.04085 | 0.04085 | 0.0 | 11.06 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 3.61 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.13 Other | | 0.03364 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530612 -388.93558 -388.93558 249.24049 131.54195 97.146734 519.03279 -388.93558 0 530700 -388.93917 -388.93917 0.43073945 4.2618491 -2.2554974 -0.71413339 -388.93917 0 530800 -388.93927 -388.93927 -0.6455218 -2.6301044 1.1843763 -0.4908374 -388.93927 0 530900 -388.93927 -388.93927 -0.8963424 -1.6625308 -0.34641951 -0.68007689 -388.93927 0 531000 -388.93927 -388.93927 -0.018520858 1.4351646 2.0453462 -3.5360733 -388.93927 0 531100 -388.93927 -388.93927 0.090605125 0.10562858 0.11933841 0.046848381 -388.93927 0 531200 -388.93927 -388.93927 -0.056256943 0.05804185 -0.10058774 -0.12622494 -388.93927 0 531300 -388.93927 -388.93927 -0.090352048 0.047074456 -0.11493965 -0.20319095 -388.93927 0 531400 -388.93927 -388.93927 -0.0067896567 -0.0072835928 8.1126887e-05 -0.013166504 -388.93927 0 531500 -388.93927 -388.93927 1.5267852e-05 2.0375367e-05 1.3176945e-05 1.2251245e-05 -388.93927 0 531510 -388.93927 -388.93927 -3.1440135e-06 -2.317867e-06 -3.4807098e-06 -3.6334636e-06 -388.93927 0 Loop time of 0.555379 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.935580121 -388.939270612 -388.939270612 Force two-norm initial, final = 0.673386 1.63875e-08 Force max component initial, final = 0.617456 4.32195e-09 Final line search alpha, max atom move = 1 4.32195e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45779 | 0.45779 | 0.45779 | 0.0 | 82.43 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 4.15 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 3.32 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.14 Other | | 0.05519 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531510 -388.88636 -388.88636 151.49737 4.3477496 56.69429 393.45007 -388.88636 0 531600 -388.88857 -388.88857 -0.034294819 -2.469443 -6.275321 8.6418795 -388.88857 0 531700 -388.88865 -388.88865 0.025674544 0.053898203 0.10360503 -0.080479599 -388.88865 0 531800 -388.88865 -388.88865 -0.013860424 0.29696846 -0.10368625 -0.23486349 -388.88865 0 531900 -388.88865 -388.88865 0.00057466824 0.00036255471 0.0013471744 1.4275602e-05 -388.88865 0 532000 -388.88865 -388.88865 5.4409675e-05 -2.8171803e-06 -0.00023995227 0.00040599847 -388.88865 0 532100 -388.88865 -388.88865 -3.0105241e-05 -3.0927813e-05 -3.8110438e-05 -2.127747e-05 -388.88865 0 532200 -388.88865 -388.88865 -2.2616501e-08 -7.7603497e-08 1.9586256e-07 -1.8610856e-07 -388.88865 0 532300 -388.88865 -388.88865 -2.3548193e-09 -1.5782105e-09 -2.6333167e-09 -2.8529307e-09 -388.88865 0 532369 -388.88865 -388.88865 1.7586142e-09 9.6190544e-10 2.1917809e-09 2.1221564e-09 -388.88865 0 Loop time of 0.524674 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886361083 -388.888645744 -388.888645744 Force two-norm initial, final = 0.491575 4.49841e-12 Force max component initial, final = 0.468286 2.60997e-12 Final line search alpha, max atom move = 1 2.60997e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42282 | 0.42282 | 0.42282 | 0.0 | 80.59 Neigh | 0.032781 | 0.032781 | 0.032781 | 0.0 | 6.25 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.40 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.14 Other | | 0.05039 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 102 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 : 532369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532369 -388.85086 -388.85086 172.72888 114.31378 47.775953 356.09692 -388.85086 0 532400 -388.85246 -388.85246 -7.2683344 -5.8959216 7.8084416 -23.717523 -388.85246 0 532500 -388.85291 -388.85291 -6.970943 -2.7582492 -3.49914 -14.65544 -388.85291 0 532600 -388.85292 -388.85292 -1.1760235 -1.8576823 1.4013368 -3.0717251 -388.85292 0 532700 -388.85292 -388.85292 -0.09444851 -0.46796791 0.041341082 0.14328129 -388.85292 0 532800 -388.85292 -388.85292 0.0021071699 -0.20775584 0.10511157 0.10896578 -388.85292 0 532900 -388.85292 -388.85292 0.0012638501 -0.056362571 0.025785946 0.034368175 -388.85292 0 532951 -388.85292 -388.85292 0.0013730822 0.006335321 0.0050841535 -0.0073002277 -388.85292 0 Loop time of 0.42434 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850860071 -388.852924035 -388.852924035 Force two-norm initial, final = 0.461983 1.30771e-05 Force max component initial, final = 0.42399 8.69112e-06 Final line search alpha, max atom move = 1 8.69112e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33059 | 0.33059 | 0.33059 | 0.0 | 77.91 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 8.44 Comm | 0.015207 | 0.015207 | 0.015207 | 0.0 | 3.58 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.14 Other | | 0.04203 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532951 -388.83375 -388.83375 144.99238 267.3268 14.334791 153.31554 -388.83375 0 533000 -388.83441 -388.83441 2.4517655 -0.8588245 6.3009607 1.9131603 -388.83441 0 533100 -388.83443 -388.83443 -0.92844748 -0.98492028 -1.6165365 -0.18388568 -388.83443 0 533200 -388.83443 -388.83443 -0.30188322 -0.036984252 -0.58226122 -0.28640418 -388.83443 0 533300 -388.83443 -388.83443 -0.43585516 -0.49156798 0.061644301 -0.87764181 -388.83443 0 533400 -388.83443 -388.83443 0.024098842 0.035534171 -0.048035153 0.084797508 -388.83443 0 533500 -388.83443 -388.83443 -0.030166726 -0.029713822 -0.031157176 -0.029629179 -388.83443 0 533600 -388.83443 -388.83443 0.00012891828 0.00070116007 0.00088779439 -0.0012021996 -388.83443 0 533700 -388.83443 -388.83443 -1.6568141e-05 -1.8195335e-05 -1.6563949e-05 -1.4945139e-05 -388.83443 0 533800 -388.83443 -388.83443 -3.717816e-09 -2.2478808e-09 -6.5616033e-09 -2.3439639e-09 -388.83443 0 533896 -388.83443 -388.83443 -6.5075824e-09 -7.9075018e-09 -5.1448101e-09 -6.4704353e-09 -388.83443 0 Loop time of 0.588345 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833752151 -388.834433019 -388.834433019 Force two-norm initial, final = 0.375384 1.59052e-11 Force max component initial, final = 0.318439 9.41893e-12 Final line search alpha, max atom move = 1 9.41893e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50187 | 0.50187 | 0.50187 | 0.0 | 85.30 Neigh | 0.0041099 | 0.0041099 | 0.0041099 | 0.0 | 0.70 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.15 Other | | 0.06215 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 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 : 533896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533896 -388.8299 -388.8299 -4.9330281 19.979906 -10.794384 -23.984606 -388.8299 0 533900 -388.82991 -388.82991 43.112142 29.202009 51.537759 48.596658 -388.82991 0 534000 -388.82992 -388.82992 -0.035886156 0.24664061 -0.035661958 -0.31863712 -388.82992 0 534100 -388.82992 -388.82992 -0.0032167832 -0.0011757729 0.0087275901 -0.017202167 -388.82992 0 534200 -388.82992 -388.82992 -6.2116384e-05 -0.0002087062 -0.00018500351 0.00020736056 -388.82992 0 534300 -388.82992 -388.82992 -0.00037253404 -0.00039306604 -0.00037285105 -0.00035168503 -388.82992 0 534400 -388.82992 -388.82992 6.7434647e-09 2.5313818e-08 -7.9570135e-09 2.8735899e-09 -388.82992 0 534498 -388.82992 -388.82992 7.0234603e-09 -1.830191e-08 3.1201749e-08 8.1705415e-09 -388.82992 0 Loop time of 0.322511 on 1 procs for 602 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 = -388.829904457 -388.829917547 -388.829917547 Force two-norm initial, final = 0.0415713 4.77948e-11 Force max component initial, final = 0.0285781 3.71777e-11 Final line search alpha, max atom move = 1 3.71777e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27754 | 0.27754 | 0.27754 | 0.0 | 86.06 Neigh | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.35 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 3.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.14 Other | | 0.03277 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534498 -388.835 -388.835 -84.45325 -70.764111 -33.252266 -149.34337 -388.835 0 534500 -388.83502 -388.83502 -9.9431473 -12.755437 -17.680498 0.60649277 -388.83502 0 534600 -388.83524 -388.83524 0.099930012 4.5647476 -1.0827324 -3.1822252 -388.83524 0 534700 -388.83524 -388.83524 0.025669222 -0.17568724 0.10697724 0.14571766 -388.83524 0 534800 -388.83524 -388.83524 0.0037931834 0.010360341 -0.0043796264 0.0053988356 -388.83524 0 534900 -388.83524 -388.83524 -0.0005082466 -0.00086456435 -0.00046841914 -0.0001917563 -388.83524 0 535000 -388.83524 -388.83524 -3.1403668e-07 -2.8688529e-06 2.5889798e-06 -6.6223699e-07 -388.83524 0 535100 -388.83524 -388.83524 3.5174548e-09 2.7772927e-08 -3.3167485e-09 -1.3903814e-08 -388.83524 0 535200 -388.83524 -388.83524 3.3454237e-09 -3.8882377e-09 9.3655783e-09 4.5589304e-09 -388.83524 0 535271 -388.83524 -388.83524 -1.3142746e-09 -1.471076e-09 -1.2799423e-09 -1.1918054e-09 -388.83524 0 Loop time of 0.432786 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835002437 -388.835243681 -388.835243681 Force two-norm initial, final = 0.203818 3.72435e-12 Force max component initial, final = 0.177945 1.75263e-12 Final line search alpha, max atom move = 1 1.75263e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36217 | 0.36217 | 0.36217 | 0.0 | 83.68 Neigh | 0.012388 | 0.012388 | 0.012388 | 0.0 | 2.86 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 3.36 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.14 Other | | 0.04297 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 535271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535271 -388.85518 -388.85518 -193.13829 -246.97581 -54.915949 -277.52309 -388.85518 0 535300 -388.85617 -388.85617 -36.214118 -86.765208 -23.098217 1.2210695 -388.85617 0 535400 -388.85627 -388.85627 -0.74099884 0.013630618 -1.2403627 -0.99626445 -388.85627 0 535500 -388.85628 -388.85628 -0.19386189 -0.37198716 -0.47513438 0.26553588 -388.85628 0 535600 -388.85628 -388.85628 0.019349315 -0.026016155 0.12188762 -0.037823518 -388.85628 0 535654 -388.85628 -388.85628 -0.025986124 -0.036135064 -0.023824323 -0.017998985 -388.85628 0 Loop time of 0.215392 on 1 procs for 383 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 = -388.855178845 -388.856276697 -388.856276697 Force two-norm initial, final = 0.455987 5.86303e-05 Force max component initial, final = 0.330619 4.30449e-05 Final line search alpha, max atom move = 1 4.30449e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17651 | 0.17651 | 0.17651 | 0.0 | 81.95 Neigh | 0.01075 | 0.01075 | 0.01075 | 0.0 | 4.99 Comm | 0.0072896 | 0.0072896 | 0.0072896 | 0.0 | 3.38 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.12 Other | | 0.02053 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 535654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535654 -388.89153 -388.89153 -142.73123 -100.13454 -54.014762 -274.04439 -388.89153 0 535700 -388.89261 -388.89261 9.026297 11.747817 24.092388 -8.7613142 -388.89261 0 535800 -388.89266 -388.89266 -6.1857722 -16.887119 -0.94337328 -0.72682452 -388.89266 0 535900 -388.89266 -388.89266 0.070268152 0.27441791 0.29543422 -0.35904767 -388.89266 0 535967 -388.89266 -388.89266 0.057884988 0.034295863 0.063498145 0.075860958 -388.89266 0 Loop time of 0.18704 on 1 procs for 313 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 = -388.891529306 -388.892656656 -388.892656656 Force two-norm initial, final = 0.367494 0.000128615 Force max component initial, final = 0.326368 9.03462e-05 Final line search alpha, max atom move = 1 9.03462e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14668 | 0.14668 | 0.14668 | 0.0 | 78.42 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 8.66 Comm | 0.0065932 | 0.0065932 | 0.0065932 | 0.0 | 3.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.13 Other | | 0.01728 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 535967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535967 -388.93846 -388.93846 -125.80451 -14.532242 -63.696363 -299.18493 -388.93846 0 536000 -388.93979 -388.93979 -17.250598 -31.128816 1.5315885 -22.154566 -388.93979 0 536100 -388.93989 -388.93989 -1.0158079 -2.1035731 -1.2866294 0.34277884 -388.93989 0 536200 -388.93989 -388.93989 -0.68763486 -1.9149503 0.52029226 -0.66824649 -388.93989 0 536300 -388.9399 -388.9399 -0.18493447 -0.41250016 -0.049163894 -0.093139365 -388.9399 0 536400 -388.9399 -388.9399 -0.028484445 -0.011885668 -0.037653766 -0.035913902 -388.9399 0 536500 -388.9399 -388.9399 -0.044105628 0.0022039015 -0.024263096 -0.11025769 -388.9399 0 536600 -388.9399 -388.9399 -0.022701143 -0.025235781 -0.016188118 -0.02667953 -388.9399 0 536700 -388.9399 -388.9399 0.0020354286 0.0021463825 0.002456304 0.0015035992 -388.9399 0 536800 -388.9399 -388.9399 0.00012874081 1.1256411e-05 0.00028976255 8.520348e-05 -388.9399 0 536900 -388.9399 -388.9399 2.076779e-07 1.7514654e-07 2.1795927e-07 2.2992787e-07 -388.9399 0 536980 -388.9399 -388.9399 3.0451801e-09 6.1685397e-09 -4.8201199e-09 7.7871206e-09 -388.9399 0 Loop time of 0.642182 on 1 procs for 1013 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938463775 -388.939895335 -388.939895335 Force two-norm initial, final = 0.383754 1.99741e-11 Force max component initial, final = 0.356225 9.27242e-12 Final line search alpha, max atom move = 1 9.27242e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53481 | 0.53481 | 0.53481 | 0.0 | 83.28 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.71 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 3.37 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.15 Other | | 0.06719 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 536980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536980 -388.99376 -388.99376 -214.90233 -145.45478 -107.25246 -391.99974 -388.99376 0 537000 -388.99595 -388.99595 12.264007 20.346025 19.796972 -3.3509754 -388.99595 0 537100 -388.99626 -388.99626 -3.3337797 -0.52922162 -0.57299987 -8.8991177 -388.99626 0 537200 -388.99626 -388.99626 -0.61389867 -0.89255735 -1.0959874 0.14684876 -388.99626 0 537300 -388.99627 -388.99627 -0.44621092 -1.1991344 -0.17753503 0.038036636 -388.99627 0 537400 -388.99627 -388.99627 -0.27570612 -0.22260082 -0.22134763 -0.3831699 -388.99627 0 537500 -388.99627 -388.99627 -0.033582399 0.04814089 -0.045404385 -0.1034837 -388.99627 0 537600 -388.99627 -388.99627 -0.094412497 -0.11495226 -0.10642875 -0.061856478 -388.99627 0 537667 -388.99627 -388.99627 0.10278075 0.072992063 0.13665742 0.098692774 -388.99627 0 Loop time of 0.423523 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 = -388.993756922 -388.99626541 -388.99626541 Force two-norm initial, final = 0.537977 0.000242271 Force max component initial, final = 0.466637 0.000162613 Final line search alpha, max atom move = 1 0.000162613 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33508 | 0.33508 | 0.33508 | 0.0 | 79.12 Neigh | 0.03237 | 0.03237 | 0.03237 | 0.0 | 7.64 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.14 Other | | 0.04049 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 90 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 : 537667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537667 -389.06154 -389.06154 -272.67476 -222.01536 -135.93125 -460.07766 -389.06154 0 537700 -389.06479 -389.06479 27.286545 31.770331 2.8801608 47.209142 -389.06479 0 537800 -389.06501 -389.06501 -3.0831051 -9.0525196 -10.718798 10.522003 -389.06501 0 537900 -389.06504 -389.06504 -0.026467202 -0.061971846 -0.042220945 0.024791183 -389.06504 0 538000 -389.06504 -389.06504 0.1378101 0.010855817 -0.54709573 0.9496702 -389.06504 0 538027 -389.06504 -389.06504 6.7344782e-05 -0.00487999 0.01386908 -0.0087870553 -389.06504 0 Loop time of 0.232341 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06154154 -389.065035981 -389.065035981 Force two-norm initial, final = 0.657947 3.98189e-05 Force max component initial, final = 0.547491 1.64966e-05 Final line search alpha, max atom move = 1 1.64966e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17121 | 0.17121 | 0.17121 | 0.0 | 73.69 Neigh | 0.031662 | 0.031662 | 0.031662 | 0.0 | 13.63 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 3.73 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.12 Other | | 0.02045 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538027 -389.13824 -389.13824 -285.41595 -172.35966 -127.62872 -556.25948 -389.13824 0 538100 -389.14312 -389.14312 -7.7222111 -37.887581 27.848617 -13.127669 -389.14312 0 538200 -389.14324 -389.14324 0.37002744 -0.061729986 0.57192203 0.59989027 -389.14324 0 538300 -389.14324 -389.14324 -0.92999229 -0.71336167 -1.4316865 -0.64492866 -389.14324 0 538400 -389.14324 -389.14324 -0.45426218 -0.41711681 -0.54088285 -0.40478688 -389.14324 0 538500 -389.14324 -389.14324 0.013845924 0.012540427 0.014115934 0.014881413 -389.14324 0 538600 -389.14324 -389.14324 3.9148147e-05 1.8114957e-05 -5.4063015e-05 0.0001533925 -389.14324 0 538700 -389.14324 -389.14324 -1.5091415e-07 -9.0928397e-06 2.4620269e-06 6.1780703e-06 -389.14324 0 538800 -389.14324 -389.14324 -6.4082288e-07 -6.7664206e-07 -6.6109481e-07 -5.8473178e-07 -389.14324 0 538820 -389.14324 -389.14324 -2.0245184e-07 -1.9642829e-07 -1.3997672e-07 -2.7095051e-07 -389.14324 0 Loop time of 0.456693 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138244228 -389.143237486 -389.143237486 Force two-norm initial, final = 0.739779 4.32522e-10 Force max component initial, final = 0.66168 3.22323e-10 Final line search alpha, max atom move = 1 3.22323e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.377 | 0.377 | 0.377 | 0.0 | 82.55 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 4.06 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.14 Other | | 0.04498 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 538820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538820 -389.22363 -389.22363 -304.58778 -119.30966 -100.66152 -693.79216 -389.22363 0 538900 -389.22923 -389.22923 17.768655 48.330944 -28.678924 33.653944 -389.22923 0 539000 -389.2295 -389.2295 0.1989409 0.59590068 -0.83824567 0.83916769 -389.2295 0 539100 -389.22951 -389.22951 -1.5340698 -1.3635925 -2.5123933 -0.72622353 -389.22951 0 539200 -389.22951 -389.22951 0.22480015 0.18996852 0.038222925 0.44620901 -389.22951 0 539300 -389.22951 -389.22951 0.43286044 0.35466907 0.33162801 0.61228423 -389.22951 0 539400 -389.22951 -389.22951 0.064097002 0.021164622 0.071342675 0.099783709 -389.22951 0 539500 -389.22951 -389.22951 0.024129464 0.017652453 0.049983891 0.0047520477 -389.22951 0 539600 -389.22951 -389.22951 -0.016695703 -0.018132968 -0.016186004 -0.015768137 -389.22951 0 539629 -389.22951 -389.22951 -0.0090066801 -0.027245725 0.0010514213 -0.00082573637 -389.22951 0 Loop time of 0.494889 on 1 procs for 809 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 = -389.223630351 -389.229510287 -389.229510287 Force two-norm initial, final = 0.875077 3.25141e-05 Force max component initial, final = 0.824846 3.23734e-05 Final line search alpha, max atom move = 1 3.23734e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 77.84 Neigh | 0.044977 | 0.044977 | 0.044977 | 0.0 | 9.09 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.58 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04622 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 151 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539629 -389.3093 -389.3093 -240.2127 -67.640745 -75.760788 -577.23658 -389.3093 0 539700 -389.31364 -389.31364 -8.395309 -10.33328 -6.9216628 -7.9309838 -389.31364 0 539800 -389.31371 -389.31371 0.76339464 0.82337522 0.44289303 1.0239157 -389.31371 0 539900 -389.31371 -389.31371 0.0091155899 0.01211159 -0.020439614 0.035674794 -389.31371 0 540000 -389.31371 -389.31371 0.028300398 0.040029448 0.0018161895 0.043055555 -389.31371 0 540100 -389.31371 -389.31371 2.1263018e-05 -0.00035965373 0.00028080265 0.00014264013 -389.31371 0 540200 -389.31371 -389.31371 1.3791859e-06 1.8894037e-05 -2.5770686e-05 1.1014206e-05 -389.31371 0 540260 -389.31371 -389.31371 7.1956181e-09 1.8336752e-09 7.5439241e-09 1.2209255e-08 -389.31371 0 Loop time of 0.361559 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309297777 -389.313713217 -389.313713217 Force two-norm initial, final = 0.728439 1.97656e-10 Force max component initial, final = 0.685929 4.08281e-11 Final line search alpha, max atom move = 1 4.08281e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29713 | 0.29713 | 0.29713 | 0.0 | 82.18 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 4.27 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 3.40 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.13 Other | | 0.03613 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 540260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540260 -389.38194 -389.38194 -173.07111 -60.617214 -41.172204 -417.42391 -389.38194 0 540300 -389.38471 -389.38471 0.6586103 -1.4205384 -2.0900231 5.4863925 -389.38471 0 540400 -389.38481 -389.38481 -0.36531319 2.1046275 -2.3160197 -0.88454738 -389.38481 0 540500 -389.38481 -389.38481 1.0677687 0.9977016 1.0338891 1.1717154 -389.38481 0 540600 -389.38481 -389.38481 0.00060884648 0.032544565 0.011806755 -0.042524781 -389.38481 0 540700 -389.38481 -389.38481 -0.0079911605 0.053481411 -0.0096083019 -0.067846591 -389.38481 0 540800 -389.38481 -389.38481 0.0007086139 0.00066767569 0.00078286249 0.00067530351 -389.38481 0 540900 -389.38481 -389.38481 -2.523167e-07 4.0621746e-06 -7.8096592e-06 2.9905345e-06 -389.38481 0 541000 -389.38481 -389.38481 8.7759741e-08 1.102983e-07 7.5660788e-08 7.7320137e-08 -389.38481 0 541100 -389.38481 -389.38481 -3.2431347e-08 -5.5816167e-08 2.0302991e-10 -4.1680904e-08 -389.38481 0 541200 -389.38481 -389.38481 7.1702312e-10 4.9851151e-09 -3.1354062e-09 3.0136046e-10 -389.38481 0 541205 -389.38481 -389.38481 -3.1667238e-09 -3.9545885e-09 -3.563377e-09 -1.982206e-09 -389.38481 0 Loop time of 0.525292 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381944134 -389.384807581 -389.384807581 Force two-norm initial, final = 0.535495 6.84222e-12 Force max component initial, final = 0.495846 4.69589e-12 Final line search alpha, max atom move = 1 4.69589e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43017 | 0.43017 | 0.43017 | 0.0 | 81.89 Neigh | 0.025511 | 0.025511 | 0.025511 | 0.0 | 4.86 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 3.42 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.14 Other | | 0.0508 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 88 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 : 541205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541205 -389.43244 -389.43244 -81.275681 -31.538917 9.2513091 -221.53944 -389.43244 0 541300 -389.43375 -389.43375 0.13028303 0.14842828 -0.39010701 0.63252782 -389.43375 0 541400 -389.43375 -389.43375 -0.38070253 0.16620552 -0.60203774 -0.70627537 -389.43375 0 541500 -389.43375 -389.43375 -0.72118766 -1.0752089 -0.99525834 -0.093095711 -389.43375 0 541600 -389.43375 -389.43375 0.0078674842 0.011494868 0.01627039 -0.0041628053 -389.43375 0 541700 -389.43375 -389.43375 0.0048844049 0.0076694797 0.0011448334 0.0058389015 -389.43375 0 541800 -389.43375 -389.43375 6.8030761e-05 4.6259759e-05 6.70632e-05 9.0769325e-05 -389.43375 0 541900 -389.43375 -389.43375 7.5850731e-06 -2.4510902e-05 1.473605e-05 3.2530071e-05 -389.43375 0 542000 -389.43375 -389.43375 1.8464409e-08 7.5939743e-09 3.2249161e-08 1.5550092e-08 -389.43375 0 542100 -389.43375 -389.43375 -4.0874361e-09 -3.9779338e-09 -1.6102865e-08 7.8184909e-09 -389.43375 0 542135 -389.43375 -389.43375 6.4196161e-10 -1.9624635e-09 1.2076728e-08 -8.1883798e-09 -389.43375 0 Loop time of 0.609096 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432439276 -389.43375329 -389.43375329 Force two-norm initial, final = 0.295589 1.76238e-11 Force max component initial, final = 0.263094 1.43394e-11 Final line search alpha, max atom move = 1 1.43394e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50844 | 0.50844 | 0.50844 | 0.0 | 83.47 Neigh | 0.013645 | 0.013645 | 0.013645 | 0.0 | 2.24 Comm | 0.020362 | 0.020362 | 0.020362 | 0.0 | 3.34 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.15 Other | | 0.06559 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542135 -389.45422 -389.45422 -19.799215 -9.4419974 -26.379412 -23.576236 -389.45422 0 542200 -389.45439 -389.45439 0.40651084 0.43755408 0.47924966 0.30272878 -389.45439 0 542300 -389.45439 -389.45439 -0.014465558 -0.0099685924 -0.010322761 -0.023105319 -389.45439 0 542400 -389.45439 -389.45439 -0.015773742 -0.012415176 -0.027847792 -0.0070582572 -389.45439 0 542490 -389.45439 -389.45439 0.037791832 0.054832036 0.035333604 0.023209855 -389.45439 0 Loop time of 0.211212 on 1 procs for 355 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 = -389.45422092 -389.454394224 -389.454394224 Force two-norm initial, final = 0.068674 8.49438e-05 Force max component initial, final = 0.0313233 6.51051e-05 Final line search alpha, max atom move = 1 6.51051e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1785 | 0.1785 | 0.1785 | 0.0 | 84.51 Neigh | 0.0033009 | 0.0033009 | 0.0033009 | 0.0 | 1.56 Comm | 0.0069745 | 0.0069745 | 0.0069745 | 0.0 | 3.30 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.15 Other | | 0.02206 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 542490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542490 -389.44178 -389.44178 -19.086336 23.840961 -8.2488201 -72.851149 -389.44178 0 542500 -389.44203 -389.44203 -13.608811 5.0242893 -30.171429 -15.679292 -389.44203 0 542600 -389.44204 -389.44204 -0.12964524 0.09280871 -0.46534704 -0.016397373 -389.44204 0 542700 -389.44204 -389.44204 -0.00029567176 0.0058730852 -0.0018145944 -0.0049455061 -389.44204 0 542800 -389.44204 -389.44204 -2.8517832e-05 0.00016063199 0.00012999686 -0.00037618235 -389.44204 0 542900 -389.44204 -389.44204 3.2606138e-07 -2.2637556e-06 1.5723173e-06 1.6696224e-06 -389.44204 0 543000 -389.44204 -389.44204 4.6817278e-08 7.8771819e-08 1.5059586e-08 4.6620428e-08 -389.44204 0 543049 -389.44204 -389.44204 1.7531126e-09 -7.175911e-10 2.2535573e-09 3.7233715e-09 -389.44204 0 Loop time of 0.311972 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441781188 -389.442043523 -389.442043523 Force two-norm initial, final = 0.114041 7.31707e-12 Force max component initial, final = 0.0865021 4.42136e-12 Final line search alpha, max atom move = 1 4.42136e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26401 | 0.26401 | 0.26401 | 0.0 | 84.63 Neigh | 0.005336 | 0.005336 | 0.005336 | 0.0 | 1.71 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 3.28 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.14 Other | | 0.03188 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 543049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543049 -389.39422 -389.39422 163.63299 159.764 60.046037 271.08893 -389.39422 0 543100 -389.39612 -389.39612 -0.97296922 -3.9658141 -3.8247116 4.871618 -389.39612 0 543200 -389.39614 -389.39614 0.0762628 -2.3198522 -0.35283757 2.9014781 -389.39614 0 543300 -389.39614 -389.39614 0.66567324 0.71982849 0.72519055 0.55200067 -389.39614 0 543400 -389.39614 -389.39614 -0.023091408 -0.0130639 -0.036232226 -0.019978098 -389.39614 0 543500 -389.39614 -389.39614 2.499007e-05 0.0044470899 -0.0048898297 0.00051771002 -389.39614 0 543600 -389.39614 -389.39614 1.5650714e-05 2.3684607e-05 7.642611e-06 1.5624925e-05 -389.39614 0 543700 -389.39614 -389.39614 8.9479155e-09 -1.0445368e-07 1.3348552e-07 -2.1880901e-09 -389.39614 0 543723 -389.39614 -389.39614 -6.2823751e-08 -1.3428565e-07 8.0230538e-08 -1.3441614e-07 -389.39614 0 Loop time of 0.39157 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394221572 -389.39614049 -389.39614049 Force two-norm initial, final = 0.419657 5.23987e-10 Force max component initial, final = 0.321874 1.59602e-10 Final line search alpha, max atom move = 1 1.59602e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32194 | 0.32194 | 0.32194 | 0.0 | 82.22 Neigh | 0.016799 | 0.016799 | 0.016799 | 0.0 | 4.29 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 3.42 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.14 Other | | 0.03876 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 543723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543723 -389.31938 -389.31938 183.75253 95.289775 15.841817 440.12601 -389.31938 0 543800 -389.32273 -389.32273 -5.3533524 -4.1334762 -3.7051551 -8.221426 -389.32273 0 543900 -389.32278 -389.32278 0.94667222 1.5069929 1.8335795 -0.50055575 -389.32278 0 544000 -389.32278 -389.32278 0.11338676 0.25900208 -0.066656204 0.14781441 -389.32278 0 544100 -389.32278 -389.32278 0.35056786 0.2251149 0.13062447 0.69596421 -389.32278 0 544200 -389.32278 -389.32278 -0.098640731 -0.075346137 -0.14901494 -0.071561115 -389.32278 0 544300 -389.32278 -389.32278 0.00062049208 0.00087749932 0.0012981322 -0.00031415532 -389.32278 0 544400 -389.32278 -389.32278 3.6108414e-06 0.00013116686 -4.6241029e-05 -7.4093305e-05 -389.32278 0 544500 -389.32278 -389.32278 1.8836711e-07 1.7370502e-07 3.7031841e-07 2.1077884e-08 -389.32278 0 544600 -389.32278 -389.32278 -6.8819749e-11 1.4020057e-10 1.3453506e-09 -1.6920104e-09 -389.32278 0 544602 -389.32278 -389.32278 2.0289833e-08 3.6980715e-08 -7.8244887e-09 3.1713271e-08 -389.32278 0 Loop time of 0.495089 on 1 procs for 879 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 = -389.319379249 -389.322782835 -389.322782835 Force two-norm initial, final = 0.582136 5.89835e-11 Force max component initial, final = 0.522677 4.39297e-11 Final line search alpha, max atom move = 1 4.39297e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40662 | 0.40662 | 0.40662 | 0.0 | 82.13 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 4.36 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Other | | 0.04916 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544602 -389.2273 -389.2273 212.71467 41.860266 38.103795 558.17995 -389.2273 0 544700 -389.23184 -389.23184 1.2364605 -7.0816799 8.2728024 2.518259 -389.23184 0 544800 -389.23188 -389.23188 0.18963638 0.57261838 -0.27400245 0.27029321 -389.23188 0 544900 -389.23188 -389.23188 0.70363457 0.15883977 1.0970729 0.85499104 -389.23188 0 545000 -389.23188 -389.23188 -0.0046328071 -0.051012903 0.03620934 0.00090514187 -389.23188 0 545100 -389.23188 -389.23188 -0.00018839489 -0.00031024992 0.00028690075 -0.00054183552 -389.23188 0 545166 -389.23188 -389.23188 -0.0016531008 -0.001282425 -0.0024958968 -0.0011809806 -389.23188 0 Loop time of 0.331836 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 = -389.227299283 -389.231880051 -389.231880051 Force two-norm initial, final = 0.715292 3.6341e-06 Force max component initial, final = 0.663026 2.96563e-06 Final line search alpha, max atom move = 1 2.96563e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26695 | 0.26695 | 0.26695 | 0.0 | 80.45 Neigh | 0.019956 | 0.019956 | 0.019956 | 0.0 | 6.01 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 3.54 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.13 Other | | 0.03267 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 545166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545166 -389.12729 -389.12729 247.01793 38.914487 68.373494 633.76582 -389.12729 0 545200 -389.13228 -389.13228 15.859324 41.043648 -0.0021302703 6.5364526 -389.13228 0 545300 -389.13265 -389.13265 -0.14337642 0.33982295 2.266035 -3.0359872 -389.13265 0 545400 -389.13266 -389.13266 0.40807053 0.62772328 0.40251404 0.19397427 -389.13266 0 545500 -389.13266 -389.13266 0.25519893 0.13597898 -0.11057763 0.74019545 -389.13266 0 545600 -389.13266 -389.13266 -0.0055904643 -0.0041555503 0.0014552879 -0.014071131 -389.13266 0 545700 -389.13266 -389.13266 -0.0073599579 -0.0077459508 -0.0061227454 -0.0082111775 -389.13266 0 545800 -389.13266 -389.13266 -0.00046881722 -0.00064108618 -0.00029301121 -0.00047235427 -389.13266 0 545900 -389.13266 -389.13266 -1.4792366e-06 6.7219102e-07 3.4437254e-06 -8.5536263e-06 -389.13266 0 546000 -389.13266 -389.13266 -2.3085211e-09 -9.7062092e-09 5.8576602e-09 -3.0770142e-09 -389.13266 0 546100 -389.13266 -389.13266 3.831148e-09 3.6397496e-09 5.9506467e-09 1.9030478e-09 -389.13266 0 546168 -389.13266 -389.13266 -3.7008134e-10 3.9835248e-10 -2.5835167e-10 -1.2502448e-09 -389.13266 0 Loop time of 0.570746 on 1 procs for 1002 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 = -389.127286381 -389.132659161 -389.132659161 Force two-norm initial, final = 0.806474 2.53468e-12 Force max component initial, final = 0.753021 1.48525e-12 Final line search alpha, max atom move = 1 1.48525e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47362 | 0.47362 | 0.47362 | 0.0 | 82.98 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.64 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 3.39 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05616 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 68 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 : 546168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546168 -389.07826 -389.07826 159.30077 27.571158 75.581643 374.74952 -389.07826 0 546200 -389.07982 -389.07982 -25.363143 -28.987905 -24.043387 -23.058136 -389.07982 0 546300 -389.07992 -389.07992 -1.7385554 -0.095022251 -0.57607266 -4.5445714 -389.07992 0 546400 -389.07992 -389.07992 -2.1443722 -3.7206725 -2.4258026 -0.28664152 -389.07992 0 546500 -389.07992 -389.07992 -1.9032959 -0.017753048 -2.8732878 -2.8188468 -389.07992 0 546600 -389.07992 -389.07992 -0.10198548 -0.17463913 -0.053916065 -0.077401229 -389.07992 0 546700 -389.07992 -389.07992 -0.016981493 -0.0368908 -0.017283501 0.0032298227 -389.07992 0 546800 -389.07992 -389.07992 -0.09309335 -0.13350063 -0.12554621 -0.020233215 -389.07992 0 546900 -389.07992 -389.07992 0.00013854608 -6.3873842e-05 0.00019285059 0.0002866615 -389.07992 0 547000 -389.07992 -389.07992 -1.1059491e-05 -2.0497274e-05 -4.5063279e-06 -8.1748726e-06 -389.07992 0 547100 -389.07992 -389.07992 -1.6070233e-07 2.9817313e-06 -3.0909706e-06 -3.7286768e-07 -389.07992 0 547200 -389.07992 -389.07992 -6.4153544e-08 -8.5387169e-08 -4.3782784e-08 -6.329068e-08 -389.07992 0 547300 -389.07992 -389.07992 -8.7279504e-11 -5.3509607e-10 6.2214406e-10 -3.488865e-10 -389.07992 0 547307 -389.07992 -389.07992 2.0742727e-09 -2.0383103e-09 6.4950309e-09 1.7660975e-09 -389.07992 0 Loop time of 0.65005 on 1 procs for 1139 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078258978 -389.0799233 -389.0799233 Force two-norm initial, final = 0.476238 8.44464e-12 Force max component initial, final = 0.445423 7.72172e-12 Final line search alpha, max atom move = 1 7.72172e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54581 | 0.54581 | 0.54581 | 0.0 | 83.96 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 2.48 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 3.33 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.14 Other | | 0.06529 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 547307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547307 -388.97188 -388.97188 326.81658 146.67684 94.131938 739.64097 -388.97188 0 547400 -388.97887 -388.97887 -0.73274112 -2.437754 -1.6286112 1.8681418 -388.97887 0 547500 -388.97889 -388.97889 0.31829469 0.76536767 0.11234112 0.077175293 -388.97889 0 547600 -388.97889 -388.97889 -0.1946679 -0.36749823 -0.034745227 -0.18176025 -388.97889 0 547700 -388.97889 -388.97889 0.039149744 -0.15788919 0.062060377 0.21327804 -388.97889 0 547800 -388.97889 -388.97889 -0.0081212153 -0.10192571 0.041734373 0.035827691 -388.97889 0 547900 -388.97889 -388.97889 -0.0020301221 0.033674112 -0.1137166 0.073952118 -388.97889 0 548000 -388.97889 -388.97889 -0.0039759981 0.028881535 -0.051852698 0.011043169 -388.97889 0 548100 -388.97889 -388.97889 0.0013614236 0.0071308497 -0.006611933 0.0035653542 -388.97889 0 548200 -388.97889 -388.97889 0.001838031 0.0043811211 -9.0488789e-05 0.0012234607 -388.97889 0 548300 -388.97889 -388.97889 1.3528546e-06 -2.2429475e-05 3.0520267e-05 -4.0322282e-06 -388.97889 0 548400 -388.97889 -388.97889 2.2573273e-08 -1.0746632e-07 1.0618189e-07 6.9004247e-08 -388.97889 0 548480 -388.97889 -388.97889 5.0272392e-09 1.1277938e-08 -1.7390954e-10 3.9776893e-09 -388.97889 0 Loop time of 0.680308 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971882463 -388.978887853 -388.978887853 Force two-norm initial, final = 0.947586 1.65771e-11 Force max component initial, final = 0.879349 1.34163e-11 Final line search alpha, max atom move = 1 1.34163e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55609 | 0.55609 | 0.55609 | 0.0 | 81.74 Neigh | 0.034749 | 0.034749 | 0.034749 | 0.0 | 5.11 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.38 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.13 Other | | 0.06539 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548480 -388.88496 -388.88496 406.64531 296.08855 144.31132 779.53607 -388.88496 0 548500 -388.89195 -388.89195 -156.02988 -139.95451 -186.36171 -141.77342 -388.89195 0 548600 -388.8934 -388.8934 -1.3142969 -0.75193931 -1.4778568 -1.7130947 -388.8934 0 548700 -388.89342 -388.89342 -0.67037058 -0.70110523 -0.63007104 -0.67993548 -388.89342 0 548800 -388.89342 -388.89342 0.023405207 0.022075695 0.024396281 0.023743645 -388.89342 0 548848 -388.89342 -388.89342 -0.0011952446 -0.0028901641 0.00045291562 -0.0011484853 -388.89342 0 Loop time of 0.236138 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884959698 -388.893422327 -388.893422327 Force two-norm initial, final = 1.04436 1.20777e-05 Force max component initial, final = 0.927307 3.44061e-06 Final line search alpha, max atom move = 1 3.44061e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18082 | 0.18082 | 0.18082 | 0.0 | 76.58 Neigh | 0.024757 | 0.024757 | 0.024757 | 0.0 | 10.48 Comm | 0.008508 | 0.008508 | 0.008508 | 0.0 | 3.60 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.12 Other | | 0.02172 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 81 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 : 548848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548848 -388.82158 -388.82158 302.30824 141.79683 107.08592 658.04198 -388.82158 0 548900 -388.82776 -388.82776 -29.131981 -35.835542 -26.121092 -25.43931 -388.82776 0 549000 -388.8282 -388.8282 -1.3811219 5.8013513 -0.57186749 -9.3728496 -388.8282 0 549100 -388.82822 -388.82822 0.60766082 0.99398008 0.65673294 0.17226944 -388.82822 0 549200 -388.82822 -388.82822 0.056527685 0.59480657 0.21478388 -0.64000739 -388.82822 0 549300 -388.82822 -388.82822 0.0964457 0.078651299 0.18689055 0.023795256 -388.82822 0 549400 -388.82822 -388.82822 -0.16755557 -0.13177975 -0.1879373 -0.18294966 -388.82822 0 549500 -388.82822 -388.82822 -0.25246971 -0.30397534 -0.082228894 -0.3712049 -388.82822 0 549600 -388.82822 -388.82822 -0.0083626782 0.0064702637 -0.056542905 0.024984607 -388.82822 0 549700 -388.82822 -388.82822 0.0021023786 0.0046213524 0.0020896638 -0.00040388051 -388.82822 0 549800 -388.82822 -388.82822 -0.0001518236 -0.00058542317 0.00056285708 -0.00043290471 -388.82822 0 549900 -388.82822 -388.82822 -1.205653e-07 5.5740147e-07 -1.07054e-06 1.5144264e-07 -388.82822 0 550000 -388.82822 -388.82822 -6.9557867e-08 -1.7325282e-07 -6.2355914e-08 2.6935132e-08 -388.82822 0 550100 -388.82822 -388.82822 6.7343085e-08 9.7133783e-08 6.2778946e-08 4.2116527e-08 -388.82822 0 550136 -388.82822 -388.82822 -1.2074241e-09 -1.592733e-10 -3.5001803e-09 3.7181437e-11 -388.82822 0 Loop time of 0.732658 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.821581372 -388.828218133 -388.828218133 Force two-norm initial, final = 0.840418 5.92559e-12 Force max component initial, final = 0.783448 4.17071e-12 Final line search alpha, max atom move = 1 4.17071e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61322 | 0.61322 | 0.61322 | 0.0 | 83.70 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 2.94 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 3.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.14 Other | | 0.07264 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 550136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550136 -388.77253 -388.77253 191.25375 123.46689 65.112902 385.18147 -388.77253 0 550200 -388.77532 -388.77532 -2.4200535 -4.0773666 -4.6131789 1.4303849 -388.77532 0 550300 -388.77542 -388.77542 -3.5783938 -3.1288891 -2.5520586 -5.0542336 -388.77542 0 550400 -388.77542 -388.77542 0.20332779 0.45876822 0.28133329 -0.13011815 -388.77542 0 550500 -388.77542 -388.77542 0.024247897 0.034843835 -0.072097995 0.10999785 -388.77542 0 550600 -388.77542 -388.77542 -0.010154994 -0.05001998 0.049731185 -0.030176189 -388.77542 0 550700 -388.77542 -388.77542 0.00060639807 0.00045859119 0.00064023543 0.0007203676 -388.77542 0 550800 -388.77542 -388.77542 -8.0562334e-06 7.8832021e-06 -4.4578608e-05 1.2526706e-05 -388.77542 0 550842 -388.77542 -388.77542 7.2911758e-08 -5.2408157e-08 -2.5608511e-06 2.8319945e-06 -388.77542 0 Loop time of 0.441538 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.772533879 -388.775423901 -388.775423901 Force two-norm initial, final = 0.513947 6.69667e-09 Force max component initial, final = 0.458905 3.37386e-09 Final line search alpha, max atom move = 0.5 1.68693e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34943 | 0.34943 | 0.34943 | 0.0 | 79.14 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 7.55 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 3.54 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.13 Other | | 0.04242 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550842 -388.73297 -388.73297 200.4553 208.00327 66.852976 326.50967 -388.73297 0 550900 -388.7353 -388.7353 -2.3165272 -0.0103505 -4.0561855 -2.8830456 -388.7353 0 551000 -388.73546 -388.73546 -2.0943785 -1.1494071 -3.6682158 -1.4655127 -388.73546 0 551100 -388.73546 -388.73546 -1.597369 -0.51527365 -1.6053245 -2.6715089 -388.73546 0 551200 -388.73546 -388.73546 -0.97451469 -0.41420539 -1.4779205 -1.0314182 -388.73546 0 551300 -388.73547 -388.73547 -0.24810461 -0.15167839 -0.37557886 -0.21705659 -388.73547 0 551400 -388.73547 -388.73547 -0.30283049 -0.19082698 -0.56759249 -0.15007199 -388.73547 0 551500 -388.73547 -388.73547 -0.23498229 -0.38849702 0.010895264 -0.32734511 -388.73547 0 551600 -388.73547 -388.73547 -0.00068789125 0.00065774032 -0.0029187626 0.0001973485 -388.73547 0 551700 -388.73547 -388.73547 0.00051585618 0.00059567049 0.00054459698 0.00040730108 -388.73547 0 551800 -388.73547 -388.73547 -1.1472142e-05 0.00011032351 -4.1680222e-05 -0.00010305972 -388.73547 0 551900 -388.73547 -388.73547 -2.5626683e-08 8.0689224e-08 -1.0913211e-07 -4.8437164e-08 -388.73547 0 552000 -388.73547 -388.73547 1.7482267e-08 1.6455362e-08 4.0226306e-09 3.1968807e-08 -388.73547 0 552089 -388.73547 -388.73547 4.3920099e-09 -3.7023279e-10 1.0953319e-08 2.5929432e-09 -388.73547 0 Loop time of 0.680931 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.732966255 -388.735465845 -388.735465845 Force two-norm initial, final = 0.488044 2.53174e-11 Force max component initial, final = 0.389158 1.30628e-11 Final line search alpha, max atom move = 1 1.30628e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57482 | 0.57482 | 0.57482 | 0.0 | 84.42 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 2.15 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 3.30 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.15 Other | | 0.06785 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 552089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552089 -388.70985 -388.70985 205.58177 315.45735 58.907529 242.38044 -388.70985 0 552100 -388.71107 -388.71107 -108.8822 -81.100164 -167.02193 -78.524501 -388.71107 0 552200 -388.71167 -388.71167 -4.1274883 -1.037594 -6.9954824 -4.3493885 -388.71167 0 552300 -388.71169 -388.71169 3.510583 2.5708298 3.033859 4.9270601 -388.71169 0 552400 -388.71169 -388.71169 0.5691997 -0.30240902 0.70325952 1.3067486 -388.71169 0 552500 -388.71169 -388.71169 -0.021556684 -0.41169671 -0.036001702 0.38302836 -388.71169 0 552600 -388.71169 -388.71169 0.0016865846 -0.0046759262 0.029605923 -0.019870243 -388.71169 0 552700 -388.71169 -388.71169 -0.0001292301 -0.00016505305 -0.00013687428 -8.576297e-05 -388.71169 0 552800 -388.71169 -388.71169 5.6764959e-07 9.0410039e-06 -2.4186442e-06 -4.919411e-06 -388.71169 0 552900 -388.71169 -388.71169 -2.9432615e-07 -3.2624829e-07 -2.88882e-07 -2.6784816e-07 -388.71169 0 552977 -388.71169 -388.71169 -8.4948651e-10 8.4996151e-10 3.5853491e-09 -6.9837701e-09 -388.71169 0 Loop time of 0.50709 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 = -388.70984899 -388.711688077 -388.711688077 Force two-norm initial, final = 0.490611 1.47795e-11 Force max component initial, final = 0.376156 8.32865e-12 Final line search alpha, max atom move = 1 8.32865e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41657 | 0.41657 | 0.41657 | 0.0 | 82.15 Neigh | 0.022147 | 0.022147 | 0.022147 | 0.0 | 4.37 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.42 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.14 Other | | 0.05019 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 552977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552977 -388.70237 -388.70237 69.099288 124.79139 23.120956 59.38552 -388.70237 0 553000 -388.70258 -388.70258 -3.0557597 -9.9429953 -6.842717 7.6184333 -388.70258 0 553100 -388.70262 -388.70262 4.1781812 5.7447127 3.356847 3.4329839 -388.70262 0 553200 -388.70263 -388.70263 -0.0027261722 -0.010423055 2.3652554e-05 0.002220886 -388.70263 0 553300 -388.70263 -388.70263 0.025602468 0.023763908 0.037605901 0.015437595 -388.70263 0 553302 -388.70263 -388.70263 -3.7643986e-05 0.00020976217 -0.0010565672 0.00073387307 -388.70263 0 Loop time of 0.194405 on 1 procs for 325 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 = -388.702368246 -388.702628466 -388.702628466 Force two-norm initial, final = 0.171534 4.96615e-06 Force max component initial, final = 0.148879 1.26083e-06 Final line search alpha, max atom move = 1 1.26083e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15816 | 0.15816 | 0.15816 | 0.0 | 81.36 Neigh | 0.0097883 | 0.0097883 | 0.0097883 | 0.0 | 5.03 Comm | 0.0066857 | 0.0066857 | 0.0066857 | 0.0 | 3.44 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.13 Other | | 0.01945 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 553302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553302 -388.70211 -388.70211 -29.012947 -3.4736209 -27.209281 -56.355938 -388.70211 0 553400 -388.70215 -388.70215 -0.59221395 1.3192946 -2.5215945 -0.574342 -388.70215 0 553500 -388.70215 -388.70215 -0.63372812 -0.32960524 -1.026287 -0.54529209 -388.70215 0 553600 -388.70215 -388.70215 -0.40190562 -0.38045574 -0.59194402 -0.23331712 -388.70215 0 553700 -388.70215 -388.70215 0.87775945 0.32593595 1.4341691 0.87317326 -388.70215 0 553800 -388.70215 -388.70215 0.059347173 0.03249533 0.055034427 0.090511761 -388.70215 0 553900 -388.70215 -388.70215 0.018356381 0.020576928 0.01630593 0.018186286 -388.70215 0 554000 -388.70215 -388.70215 0.00030488263 -0.00023648158 0.0009131916 0.00023793785 -388.70215 0 554100 -388.70215 -388.70215 -2.2692187e-06 -9.6957031e-07 -2.663594e-06 -3.1744917e-06 -388.70215 0 554167 -388.70215 -388.70215 -9.5448949e-07 1.6777265e-07 1.9037511e-06 -4.9349923e-06 -388.70215 0 Loop time of 0.486348 on 1 procs for 865 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 = -388.702107275 -388.702151851 -388.702151851 Force two-norm initial, final = 0.0751994 6.4065e-09 Force max component initial, final = 0.0672469 5.88889e-09 Final line search alpha, max atom move = 1 5.88889e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41239 | 0.41239 | 0.41239 | 0.0 | 84.79 Neigh | 0.0068047 | 0.0068047 | 0.0068047 | 0.0 | 1.40 Comm | 0.016082 | 0.016082 | 0.016082 | 0.0 | 3.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.14 Other | | 0.05029 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 554167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554167 -388.7107 -388.7107 -153.88819 -188.04696 -76.354181 -197.26343 -388.7107 0 554200 -388.71156 -388.71156 12.50594 10.531246 10.242548 16.744025 -388.71156 0 554300 -388.71174 -388.71174 -0.12671978 -0.011775496 -0.17022353 -0.19816032 -388.71174 0 554400 -388.71175 -388.71175 -0.018842352 -0.055343594 -0.091602626 0.090419162 -388.71175 0 554500 -388.71175 -388.71175 0.35534088 0.42217631 0.28819375 0.35565258 -388.71175 0 554600 -388.71175 -388.71175 -0.11609526 -0.74704972 0.264633 0.13413093 -388.71175 0 554700 -388.71175 -388.71175 -0.020223244 -0.02567713 -0.019031074 -0.015961528 -388.71175 0 554800 -388.71175 -388.71175 -0.097154898 -0.11972503 -0.083955302 -0.087784362 -388.71175 0 554900 -388.71175 -388.71175 -5.285146e-06 -0.0033694454 -0.00072392703 0.004077517 -388.71175 0 555000 -388.71175 -388.71175 -2.1803187e-05 -9.6415196e-05 0.00014645857 -0.00011545294 -388.71175 0 555100 -388.71175 -388.71175 -9.2706876e-08 -1.2442308e-07 -9.5077869e-08 -5.8619678e-08 -388.71175 0 555200 -388.71175 -388.71175 1.0784866e-09 1.952918e-10 7.1713996e-10 2.323028e-09 -388.71175 0 555246 -388.71175 -388.71175 -3.0465096e-09 -7.8204571e-10 -7.5906689e-09 -7.6681415e-10 -388.71175 0 Loop time of 0.607074 on 1 procs for 1079 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 = -388.710699873 -388.711748186 -388.711748186 Force two-norm initial, final = 0.342807 9.42177e-12 Force max component initial, final = 0.235365 9.05202e-12 Final line search alpha, max atom move = 1 9.05202e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50208 | 0.50208 | 0.50208 | 0.0 | 82.70 Neigh | 0.02383 | 0.02383 | 0.02383 | 0.0 | 3.93 Comm | 0.020541 | 0.020541 | 0.020541 | 0.0 | 3.38 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.13 Other | | 0.05963 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 555246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555246 -388.73634 -388.73634 -246.42075 -310.39235 -100.70943 -328.16047 -388.73634 0 555300 -388.7387 -388.7387 -8.9684049 -0.43180244 -3.6670307 -22.806381 -388.7387 0 555400 -388.73889 -388.73889 -0.72067978 -0.57668907 -0.89144787 -0.69390242 -388.73889 0 555500 -388.7389 -388.7389 -0.35595013 -0.51395445 -0.10378519 -0.45011074 -388.7389 0 555600 -388.7389 -388.7389 0.67493261 0.72132285 0.80785245 0.49562252 -388.7389 0 555700 -388.7389 -388.7389 0.0014706374 8.2483194e-05 0.0012690325 0.0030603964 -388.7389 0 555800 -388.7389 -388.7389 0.0022624871 0.002026639 0.0024516898 0.0023091326 -388.7389 0 555900 -388.7389 -388.7389 -1.6776205e-07 2.2409945e-06 -4.5405037e-06 1.7962231e-06 -388.7389 0 556000 -388.7389 -388.7389 -4.1279452e-07 -2.1437093e-07 -9.7007943e-07 -5.3933206e-08 -388.7389 0 556100 -388.7389 -388.7389 3.3682801e-09 2.3942855e-10 3.6382115e-09 6.2272002e-09 -388.7389 0 556117 -388.7389 -388.7389 -4.4820091e-09 -4.5424919e-09 8.5030805e-09 -1.7406616e-08 -388.7389 0 Loop time of 0.522009 on 1 procs for 871 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 = -388.736342526 -388.738895638 -388.738895638 Force two-norm initial, final = 0.563415 2.45877e-11 Force max component initial, final = 0.391383 2.07586e-11 Final line search alpha, max atom move = 1 2.07586e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42024 | 0.42024 | 0.42024 | 0.0 | 80.50 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 6.33 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.45 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.13 Other | | 0.0499 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556117 -388.77975 -388.77975 -217.02004 -187.61364 -95.415944 -368.03053 -388.77975 0 556200 -388.78245 -388.78245 3.2911959 0.95570852 2.7091057 6.2087736 -388.78245 0 556300 -388.78255 -388.78255 -0.47454538 -3.2353583 -0.44268986 2.254412 -388.78255 0 556400 -388.78255 -388.78255 -0.17100352 0.30809188 -0.396494 -0.42460843 -388.78255 0 556500 -388.78255 -388.78255 -0.063731239 -0.17321239 0.12171539 -0.13969672 -388.78255 0 556600 -388.78255 -388.78255 -0.010596858 -0.0055605032 -0.030229517 0.0039994469 -388.78255 0 556639 -388.78255 -388.78255 0.061296056 0.068114899 0.06316757 0.052605699 -388.78255 0 Loop time of 0.331661 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 = -388.779751859 -388.782550015 -388.782550015 Force two-norm initial, final = 0.524142 0.000145412 Force max component initial, final = 0.438697 8.11656e-05 Final line search alpha, max atom move = 1 8.11656e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25824 | 0.25824 | 0.25824 | 0.0 | 77.86 Neigh | 0.029873 | 0.029873 | 0.029873 | 0.0 | 9.01 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 3.53 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.13 Other | | 0.03134 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 556639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556639 -388.83565 -388.83565 -197.30195 -110.78105 -85.127008 -395.9978 -388.83565 0 556700 -388.83859 -388.83859 -9.1941296 -24.356087 -0.094580413 -3.1317211 -388.83859 0 556800 -388.8387 -388.8387 0.10562675 2.1154968 -3.4514421 1.6528256 -388.8387 0 556900 -388.83871 -388.83871 0.24993864 0.16434961 0.36941849 0.21604783 -388.83871 0 557000 -388.83871 -388.83871 -0.065874752 -0.057926702 -0.085198067 -0.054499486 -388.83871 0 557100 -388.83871 -388.83871 -0.00026079322 -0.0019673211 0.024323901 -0.02313896 -388.83871 0 557200 -388.83871 -388.83871 1.0107426e-06 0.00018510747 -6.1992033e-05 -0.00012008321 -388.83871 0 557300 -388.83871 -388.83871 1.4760749e-06 1.4878368e-06 1.6102088e-06 1.3301792e-06 -388.83871 0 557400 -388.83871 -388.83871 -1.6529325e-08 -2.123057e-08 -4.7054957e-09 -2.365191e-08 -388.83871 0 557500 -388.83871 -388.83871 2.3783545e-08 4.1547994e-08 -3.0282923e-09 3.2830934e-08 -388.83871 0 557558 -388.83871 -388.83871 4.3435539e-09 2.214837e-09 4.1165368e-09 6.6992881e-09 -388.83871 0 Loop time of 0.5446 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835647294 -388.838705624 -388.838705624 Force two-norm initial, final = 0.524741 1.10795e-11 Force max component initial, final = 0.471827 7.98257e-12 Final line search alpha, max atom move = 1 7.98257e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44258 | 0.44258 | 0.44258 | 0.0 | 81.27 Neigh | 0.030031 | 0.030031 | 0.030031 | 0.0 | 5.51 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.14 Other | | 0.05249 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 98 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 : 557558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557558 -388.90176 -388.90176 -221.62578 -128.94064 -82.95075 -452.98595 -388.90176 0 557600 -388.9055 -388.9055 0.94282858 -4.6764673 4.094621 3.4103321 -388.9055 0 557700 -388.90573 -388.90573 -5.8900385 -7.0174699 -7.7921588 -2.8604867 -388.90573 0 557800 -388.90574 -388.90574 0.60296155 1.0821131 0.2239175 0.50285402 -388.90574 0 557900 -388.90574 -388.90574 -0.16396425 -0.17260687 -0.14741447 -0.17187141 -388.90574 0 558000 -388.90574 -388.90574 -0.021294429 -0.031537248 -0.016521029 -0.01582501 -388.90574 0 558100 -388.90574 -388.90574 -0.013239253 -0.016251968 -0.011570682 -0.011895108 -388.90574 0 558200 -388.90574 -388.90574 -0.077861994 -0.034206647 -0.11302398 -0.086355353 -388.90574 0 558300 -388.90574 -388.90574 0.0038722215 0.003654796 0.0042097381 0.0037521303 -388.90574 0 558400 -388.90574 -388.90574 -3.7679568e-05 -0.00030693807 0.0003021782 -0.00010827883 -388.90574 0 558500 -388.90574 -388.90574 -4.6051775e-07 -1.449712e-06 5.6202049e-07 -4.9386179e-07 -388.90574 0 558523 -388.90574 -388.90574 1.8177993e-06 3.557462e-06 8.5430892e-07 1.0416271e-06 -388.90574 0 Loop time of 0.566814 on 1 procs for 965 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901760675 -388.905739507 -388.905739507 Force two-norm initial, final = 0.599461 4.66546e-09 Force max component initial, final = 0.539519 4.23546e-09 Final line search alpha, max atom move = 1 4.23546e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4614 | 0.4614 | 0.4614 | 0.0 | 81.40 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 5.44 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 3.39 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.05446 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558523 -388.98204 -388.98204 -316.14078 -287.78288 -113.18076 -547.45869 -388.98204 0 558600 -388.9873 -388.9873 -13.601285 42.195362 -62.887746 -20.111472 -388.9873 0 558700 -388.9874 -388.9874 -4.2725107 -4.0517331 -3.0235552 -5.7422437 -388.9874 0 558800 -388.98742 -388.98742 -0.1190223 -0.030240181 -0.064341115 -0.26248561 -388.98742 0 558900 -388.98742 -388.98742 0.11870833 0.11510337 0.10029187 0.14072976 -388.98742 0 559000 -388.98742 -388.98742 0.021808082 0.024194885 0.018799163 0.022430197 -388.98742 0 559073 -388.98742 -388.98742 -0.0054077083 -0.0051398745 -0.0064906754 -0.0045925752 -388.98742 0 Loop time of 0.338561 on 1 procs for 550 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 = -388.982043501 -388.987417635 -388.987417635 Force two-norm initial, final = 0.782769 1.3105e-05 Force max component initial, final = 0.651749 7.72236e-06 Final line search alpha, max atom move = 1 7.72236e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26134 | 0.26134 | 0.26134 | 0.0 | 77.19 Neigh | 0.033286 | 0.033286 | 0.033286 | 0.0 | 9.83 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.12 Other | | 0.03131 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559073 -389.07546 -389.07546 -340.90871 -207.58615 -68.466933 -746.67304 -389.07546 0 559100 -389.08251 -389.08251 -226.28803 -284.61479 -290.62774 -103.62155 -389.08251 0 559200 -389.0835 -389.0835 -43.374959 -34.333029 -40.426083 -55.365766 -389.0835 0 559300 -389.08353 -389.08353 0.3983666 0.3456602 0.52369138 0.32574823 -389.08353 0 559400 -389.08353 -389.08353 -0.31334201 -0.29008568 -0.30000572 -0.34993462 -389.08353 0 559500 -389.08353 -389.08353 -0.50699 -0.58752469 -0.49260059 -0.44084472 -389.08353 0 559600 -389.08353 -389.08353 -0.0050390567 0.00042398059 -0.014245213 -0.0012959377 -389.08353 0 559620 -389.08353 -389.08353 -0.00067226641 -0.00086148431 -0.00020826933 -0.0009470456 -389.08353 0 Loop time of 0.34531 on 1 procs for 547 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075461357 -389.083531731 -389.083531731 Force two-norm initial, final = 0.958315 3.14006e-06 Force max component initial, final = 0.88844 1.12707e-06 Final line search alpha, max atom move = 1 1.12707e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26477 | 0.26477 | 0.26477 | 0.0 | 76.68 Neigh | 0.035808 | 0.035808 | 0.035808 | 0.0 | 10.37 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 3.58 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.13 Other | | 0.03183 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559620 -389.18247 -389.18247 -282.55053 -85.048277 -26.83599 -735.76731 -389.18247 0 559700 -389.18946 -389.18946 -1.4877544 -0.97093761 -0.90816352 -2.5841622 -389.18946 0 559800 -389.18959 -389.18959 -0.86490756 -0.45195872 -0.81961717 -1.3231468 -389.18959 0 559900 -389.18959 -389.18959 0.025454851 -0.29969961 -0.49490111 0.87096527 -389.18959 0 560000 -389.18959 -389.18959 -0.25585563 -0.29295345 -0.23373749 -0.24087593 -389.18959 0 560100 -389.18959 -389.18959 0.011579283 0.0066208604 0.01473293 0.013384059 -389.18959 0 560200 -389.18959 -389.18959 -2.998452e-06 0.00056820057 -0.0010622451 0.00048504913 -389.18959 0 560300 -389.18959 -389.18959 4.2502857e-09 -1.6449253e-06 -2.3561454e-07 1.8932907e-06 -389.18959 0 560400 -389.18959 -389.18959 -1.9259703e-07 -1.5047684e-07 -2.8560108e-07 -1.4171316e-07 -389.18959 0 560500 -389.18959 -389.18959 -2.6541355e-08 -6.2141337e-08 4.2035162e-09 -2.1686245e-08 -389.18959 0 560525 -389.18959 -389.18959 -3.6876816e-09 5.6474316e-09 -7.2543545e-09 -9.4561218e-09 -389.18959 0 Loop time of 0.5442 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 = -389.182469283 -389.189592968 -389.189592968 Force two-norm initial, final = 0.917484 1.82185e-11 Force max component initial, final = 0.874861 1.12469e-11 Final line search alpha, max atom move = 1 1.12469e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4452 | 0.4452 | 0.4452 | 0.0 | 81.81 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 4.92 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.39 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.14 Other | | 0.05288 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 86 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 : 560525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560525 -389.28746 -389.28746 -268.18978 -94.749422 -53.426804 -656.39311 -389.28746 0 560600 -389.29334 -389.29334 -14.598767 -26.977219 -23.751529 6.9324459 -389.29334 0 560700 -389.29336 -389.29336 7.4461683 9.8271765 5.0231175 7.4882107 -389.29336 0 560800 -389.2934 -389.2934 0.074634462 -1.6127714 0.67970896 1.1569659 -389.2934 0 560900 -389.29341 -389.29341 -0.10863111 -0.54005869 0.025481184 0.18868417 -389.29341 0 561000 -389.29341 -389.29341 -0.078286425 -0.066956207 0.11952488 -0.28742795 -389.29341 0 561100 -389.29341 -389.29341 -0.11796572 -0.2324384 -0.056748363 -0.064710389 -389.29341 0 561200 -389.29341 -389.29341 -0.12175301 -0.23845684 -0.092264009 -0.034538181 -389.29341 0 561300 -389.29341 -389.29341 0.0037798831 -0.058522788 -0.0041955081 0.074057945 -389.29341 0 561400 -389.29341 -389.29341 -0.00046210144 -0.00040609133 -0.00052107935 -0.00045913366 -389.29341 0 561418 -389.29341 -389.29341 -0.00013383159 -0.00014763373 -0.00039202807 0.00013816703 -389.29341 0 Loop time of 0.554013 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287456665 -389.293405999 -389.293405999 Force two-norm initial, final = 0.83152 6.57902e-07 Force max component initial, final = 0.780093 4.65692e-07 Final line search alpha, max atom move = 1 4.65692e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43967 | 0.43967 | 0.43967 | 0.0 | 79.36 Neigh | 0.041868 | 0.041868 | 0.041868 | 0.0 | 7.56 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 3.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.13 Other | | 0.05213 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561418 -389.37716 -389.37716 -246.49067 -136.10244 -91.989141 -511.38044 -389.37716 0 561500 -389.38142 -389.38142 2.9701966 -4.7899982 4.3553953 9.3451926 -389.38142 0 561600 -389.38147 -389.38147 -0.31229026 -0.10254321 -0.13461158 -0.69971601 -389.38147 0 561700 -389.38147 -389.38147 0.52474199 0.55085118 0.54427913 0.47909566 -389.38147 0 561800 -389.38147 -389.38147 -0.032913402 -0.072874602 -0.058548604 0.032682999 -389.38147 0 561900 -389.38147 -389.38147 -0.0018935116 0.00051155237 -0.0090501996 0.0028581126 -389.38147 0 562000 -389.38147 -389.38147 0.012529878 0.012808303 0.018689701 0.0060916292 -389.38147 0 562100 -389.38147 -389.38147 -0.0035532828 -0.002715564 -0.0024558564 -0.0054884279 -389.38147 0 562200 -389.38147 -389.38147 -1.6764863e-05 0.0010872078 -0.00026494022 -0.00087256213 -389.38147 0 562300 -389.38147 -389.38147 -5.0250408e-07 -4.4740573e-07 -5.0087557e-07 -5.5923094e-07 -389.38147 0 562400 -389.38147 -389.38147 -5.8108079e-08 -5.2885657e-08 -5.6188387e-08 -6.5250193e-08 -389.38147 0 562425 -389.38147 -389.38147 1.6327517e-08 -5.1128409e-08 1.278702e-08 8.732394e-08 -389.38147 0 Loop time of 0.606875 on 1 procs for 1007 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 = -389.377157113 -389.381471376 -389.381471376 Force two-norm initial, final = 0.678131 1.24125e-10 Force max component initial, final = 0.607523 1.03753e-10 Final line search alpha, max atom move = 1 1.03753e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49159 | 0.49159 | 0.49159 | 0.0 | 81.00 Neigh | 0.035939 | 0.035939 | 0.035939 | 0.0 | 5.92 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 3.38 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.13 Other | | 0.05784 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562425 -389.44236 -389.44236 -152.94494 -76.271508 -60.255879 -322.30743 -389.44236 0 562500 -389.44461 -389.44461 4.0624173 3.6216919 2.9377724 5.6277877 -389.44461 0 562600 -389.44464 -389.44464 -0.085734162 0.1772344 -0.85977955 0.42534266 -389.44464 0 562700 -389.44464 -389.44464 -0.26419881 -0.27673659 -0.059158113 -0.45670173 -389.44464 0 562800 -389.44464 -389.44464 0.48957415 0.51858501 0.53536031 0.41477713 -389.44464 0 562900 -389.44464 -389.44464 -0.019391734 -0.15409699 0.0080950296 0.087826754 -389.44464 0 563000 -389.44464 -389.44464 -0.0010635263 0.0013364576 0.010889929 -0.015416966 -389.44464 0 563100 -389.44464 -389.44464 0.00087685995 0.021610685 -0.0036342223 -0.015345883 -389.44464 0 563195 -389.44464 -389.44464 0.003542754 0.0038042039 0.0039905976 0.0028334605 -389.44464 0 Loop time of 0.481972 on 1 procs for 770 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442358437 -389.444640158 -389.444640158 Force two-norm initial, final = 0.434167 7.40123e-06 Force max component initial, final = 0.382777 4.73819e-06 Final line search alpha, max atom move = 1 4.73819e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38696 | 0.38696 | 0.38696 | 0.0 | 80.29 Neigh | 0.031468 | 0.031468 | 0.031468 | 0.0 | 6.53 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 3.41 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.04634 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 563195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563195 -389.4765 -389.4765 -28.545674 45.483058 -22.930583 -108.1895 -389.4765 0 563200 -389.47692 -389.47692 -28.282945 9.1572486 -14.819434 -79.186649 -389.47692 0 563300 -389.477 -389.477 2.7609237 2.6389744 3.0728455 2.5709511 -389.477 0 563400 -389.477 -389.477 0.020691112 -0.27580869 -0.0077945547 0.34567658 -389.477 0 563427 -389.477 -389.477 -0.0081335094 -0.016904501 0.018482479 -0.025978506 -389.477 0 Loop time of 0.146143 on 1 procs for 232 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 = -389.476499214 -389.476996453 -389.476996453 Force two-norm initial, final = 0.165387 4.33535e-05 Force max component initial, final = 0.128459 3.08476e-05 Final line search alpha, max atom move = 1 3.08476e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11418 | 0.11418 | 0.11418 | 0.0 | 78.13 Neigh | 0.013141 | 0.013141 | 0.013141 | 0.0 | 8.99 Comm | 0.0051105 | 0.0051105 | 0.0051105 | 0.0 | 3.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.12 Other | | 0.01348 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 563427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563427 -389.47584 -389.47584 -67.980639 1.9528456 -127.61108 -78.283688 -389.47584 0 563500 -389.47591 -389.47591 -2.2523421 -4.7071185 3.9073333 -5.9572411 -389.47591 0 563600 -389.47591 -389.47591 -0.48877363 -0.30798634 -0.68507328 -0.47326129 -389.47591 0 563700 -389.47591 -389.47591 -0.25843692 -0.090768134 -0.57193717 -0.11260545 -389.47591 0 563800 -389.47591 -389.47591 -0.043919815 -0.046620262 0.020608715 -0.1057479 -389.47591 0 563900 -389.47591 -389.47591 -0.00042586568 -0.00065093736 -0.00041499617 -0.00021166351 -389.47591 0 564000 -389.47591 -389.47591 -4.3002793e-06 -7.3952155e-05 0.00015288189 -9.1830571e-05 -389.47591 0 564100 -389.47591 -389.47591 5.7304271e-08 9.4942849e-08 2.1973528e-09 7.4772612e-08 -389.47591 0 564193 -389.47591 -389.47591 3.0786382e-08 4.1414274e-08 2.0342011e-08 3.0602862e-08 -389.47591 0 Loop time of 0.434913 on 1 procs for 766 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 = -389.475844794 -389.475906371 -389.475906371 Force two-norm initial, final = 0.179343 7.29403e-11 Force max component initial, final = 0.151513 4.91628e-11 Final line search alpha, max atom move = 1 4.91628e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 85.97 Neigh | 0.0032556 | 0.0032556 | 0.0032556 | 0.0 | 0.75 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 3.14 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.14 Other | | 0.04339 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 564193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564193 -389.44299 -389.44299 47.620098 82.054277 -62.772871 123.57889 -389.44299 0 564200 -389.4438 -389.4438 31.726126 38.945861 49.751808 6.4807087 -389.4438 0 564300 -389.44391 -389.44391 0.03612158 0.15864322 -0.010473769 -0.039804712 -389.44391 0 564400 -389.44391 -389.44391 0.012496114 0.30397585 0.23327358 -0.49976109 -389.44391 0 564500 -389.44391 -389.44391 0.01835145 0.031299306 0.013367607 0.010387436 -389.44391 0 564600 -389.44391 -389.44391 9.2075205e-05 -0.00085017299 0.00049038067 0.00063601793 -389.44391 0 564700 -389.44391 -389.44391 8.3757162e-05 -0.00014245498 0.00022726815 0.00016645831 -389.44391 0 564720 -389.44391 -389.44391 1.7862049e-05 2.2954206e-05 -1.1906982e-05 4.2538924e-05 -389.44391 0 Loop time of 0.29698 on 1 procs for 527 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 = -389.442992147 -389.443905909 -389.443905909 Force two-norm initial, final = 0.228105 5.94482e-08 Force max component initial, final = 0.146712 5.05004e-08 Final line search alpha, max atom move = 1 5.05004e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24678 | 0.24678 | 0.24678 | 0.0 | 83.10 Neigh | 0.011927 | 0.011927 | 0.011927 | 0.0 | 4.02 Comm | 0.0096967 | 0.0096967 | 0.0096967 | 0.0 | 3.27 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.02811 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 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 : 564720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564720 -389.38397 -389.38397 127.45506 64.030681 8.2483328 310.08616 -389.38397 0 564800 -389.38606 -389.38606 -8.2690347 -9.8744464 -2.6345019 -12.298156 -389.38606 0 564900 -389.38607 -389.38607 1.1314683 1.6691606 0.79869145 0.92655275 -389.38607 0 565000 -389.38607 -389.38607 0.22893491 0.046435515 0.37692327 0.26344595 -389.38607 0 565100 -389.38607 -389.38607 0.1405243 0.18456328 -0.024811769 0.26182138 -389.38607 0 565200 -389.38607 -389.38607 -0.0015907762 0.0030385367 -0.0091555663 0.0013447011 -389.38607 0 565300 -389.38607 -389.38607 -4.6462552e-05 0.00070825683 -0.00023009615 -0.00061754833 -389.38607 0 565400 -389.38607 -389.38607 -8.3572807e-05 -6.9908971e-05 -7.9514291e-05 -0.00010129516 -389.38607 0 565500 -389.38607 -389.38607 -3.1568226e-08 -1.4820482e-06 1.654319e-06 -2.6697552e-07 -389.38607 0 565552 -389.38607 -389.38607 3.2945339e-08 3.584075e-08 3.2907137e-08 3.008813e-08 -389.38607 0 Loop time of 0.476836 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 = -389.383969246 -389.386072341 -389.386072341 Force two-norm initial, final = 0.41702 8.12116e-11 Force max component initial, final = 0.368158 4.25625e-11 Final line search alpha, max atom move = 1 4.25625e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39296 | 0.39296 | 0.39296 | 0.0 | 82.41 Neigh | 0.021708 | 0.021708 | 0.021708 | 0.0 | 4.55 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 3.35 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.04546 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 565552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565552 -389.30703 -389.30703 178.14919 34.657597 58.856214 440.93377 -389.30703 0 565600 -389.31007 -389.31007 9.6764433 42.191597 -11.196367 -1.9659001 -389.31007 0 565700 -389.31018 -389.31018 2.6298722 -0.62564769 3.9391702 4.576094 -389.31018 0 565800 -389.31018 -389.31018 0.84227244 1.2589806 -0.16320439 1.4310411 -389.31018 0 565900 -389.31019 -389.31019 0.6245288 1.0132813 -0.14228579 1.0025909 -389.31019 0 566000 -389.31019 -389.31019 -0.0078404007 -0.0062480863 -0.0066866506 -0.010586465 -389.31019 0 566100 -389.31019 -389.31019 -0.00072540637 -0.0007676292 0.00020919378 -0.0016177837 -389.31019 0 566200 -389.31019 -389.31019 3.0786404e-05 3.0909955e-05 1.6266942e-05 4.5182314e-05 -389.31019 0 566300 -389.31019 -389.31019 2.5355656e-08 -1.8273335e-07 -1.6031445e-07 4.1911477e-07 -389.31019 0 566400 -389.31019 -389.31019 4.1507253e-08 -2.7751851e-08 1.3000601e-07 2.2267597e-08 -389.31019 0 566500 -389.31019 -389.31019 -3.498452e-10 -9.3292038e-10 -1.2950238e-10 1.2887145e-11 -389.31019 0 566501 -389.31019 -389.31019 3.2299981e-09 3.7099147e-09 3.0220765e-09 2.958003e-09 -389.31019 0 Loop time of 0.540169 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 = -389.307033136 -389.310188273 -389.310188273 Force two-norm initial, final = 0.571615 7.09443e-12 Force max component initial, final = 0.523604 4.40709e-12 Final line search alpha, max atom move = 1 4.40709e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44728 | 0.44728 | 0.44728 | 0.0 | 82.80 Neigh | 0.022215 | 0.022215 | 0.022215 | 0.0 | 4.11 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 3.32 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.05189 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 566501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566501 -389.22129 -389.22129 223.42643 41.069887 95.421317 533.78809 -389.22129 0 566600 -389.22526 -389.22526 3.4982176 1.7532457 -0.04078079 8.7821879 -389.22526 0 566700 -389.22529 -389.22529 -0.31307606 -0.52638126 -0.26658969 -0.14625723 -389.22529 0 566800 -389.22529 -389.22529 0.17572994 0.033737286 0.29519601 0.19825651 -389.22529 0 566900 -389.22529 -389.22529 0.10222258 0.14529015 0.053202668 0.10817491 -389.22529 0 567000 -389.22529 -389.22529 -0.056355064 -0.044558813 -0.070224223 -0.054282155 -389.22529 0 567031 -389.22529 -389.22529 -0.012387189 -0.011129165 -0.010473128 -0.015559273 -389.22529 0 Loop time of 0.308747 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221288725 -389.225292595 -389.225292595 Force two-norm initial, final = 0.687065 2.69239e-05 Force max component initial, final = 0.634027 1.84792e-05 Final line search alpha, max atom move = 1 1.84792e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24791 | 0.24791 | 0.24791 | 0.0 | 80.30 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 6.76 Comm | 0.010644 | 0.010644 | 0.010644 | 0.0 | 3.45 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.13 Other | | 0.02885 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 567031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567031 -389.13638 -389.13638 239.25361 65.152308 104.62771 547.9808 -389.13638 0 567100 -389.14033 -389.14033 -2.8992408 -3.1157116 -2.8091804 -2.7728303 -389.14033 0 567200 -389.14039 -389.14039 -0.14161354 -0.13708702 -0.19003836 -0.097715229 -389.14039 0 567300 -389.14039 -389.14039 0.086948548 0.097571205 0.084146921 0.079127516 -389.14039 0 567400 -389.14039 -389.14039 0.009059684 0.020574626 -0.02227739 0.028881816 -389.14039 0 567500 -389.14039 -389.14039 0.0001156821 -0.00062744975 -0.0019308752 0.0029053713 -389.14039 0 567600 -389.14039 -389.14039 2.3340549e-06 -3.8977535e-06 -4.1693185e-05 5.2593104e-05 -389.14039 0 567700 -389.14039 -389.14039 -1.3269874e-08 -2.4902862e-08 -7.2097985e-08 5.7191225e-08 -389.14039 0 567800 -389.14039 -389.14039 -2.5445202e-07 -1.6432757e-08 -2.1689249e-07 -5.3003081e-07 -389.14039 0 567900 -389.14039 -389.14039 -3.1429786e-08 -3.4659096e-08 -2.1117918e-08 -3.8512344e-08 -389.14039 0 567967 -389.14039 -389.14039 -4.6059937e-09 -8.563493e-09 -5.4162468e-09 1.6175873e-10 -389.14039 0 Loop time of 0.543023 on 1 procs for 936 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 = -389.136379148 -389.140393924 -389.140393924 Force two-norm initial, final = 0.705201 1.38426e-11 Force max component initial, final = 0.651099 1.01792e-11 Final line search alpha, max atom move = 1 1.01792e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44035 | 0.44035 | 0.44035 | 0.0 | 81.09 Neigh | 0.032851 | 0.032851 | 0.032851 | 0.0 | 6.05 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 3.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.13 Other | | 0.05061 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 114 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 : 567967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567967 -389.06015 -389.06015 246.54051 120.23762 98.24587 521.13803 -389.06015 0 568000 -389.0634 -389.0634 82.311861 54.052418 49.810909 143.07225 -389.0634 0 568100 -389.06374 -389.06374 7.3968767 3.9492493 11.967617 6.2737644 -389.06374 0 568200 -389.06376 -389.06376 -0.54391476 -1.9614762 -0.19407124 0.5238032 -389.06376 0 568300 -389.06376 -389.06376 -0.40473174 0.076071394 -1.1553644 -0.13490228 -389.06376 0 568400 -389.06376 -389.06376 -0.18601495 -0.40988805 -0.13564948 -0.012507323 -389.06376 0 568500 -389.06376 -389.06376 -0.0011344664 -2.0836461e-06 0.0025028112 -0.0059041269 -389.06376 0 568600 -389.06376 -389.06376 -0.00035918188 0.0012936865 0.0021955618 -0.004566794 -389.06376 0 568700 -389.06376 -389.06376 0.00016279714 0.00017161808 0.00016200269 0.00015477064 -389.06376 0 568800 -389.06376 -389.06376 1.2594647e-09 -2.4583421e-07 5.5319073e-08 1.9429353e-07 -389.06376 0 568900 -389.06376 -389.06376 1.3350733e-08 1.3375344e-08 1.8475092e-08 8.2017643e-09 -389.06376 0 568950 -389.06376 -389.06376 -2.6873183e-10 1.1154286e-10 -4.7891946e-10 -4.3881889e-10 -389.06376 0 Loop time of 0.568943 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060149621 -389.063763212 -389.063763212 Force two-norm initial, final = 0.678655 1.20515e-12 Force max component initial, final = 0.619436 5.69534e-13 Final line search alpha, max atom move = 1 5.69534e-13 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46002 | 0.46002 | 0.46002 | 0.0 | 80.85 Neigh | 0.036222 | 0.036222 | 0.036222 | 0.0 | 6.37 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 3.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.12 Other | | 0.05271 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 127 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568950 -388.99822 -388.99822 237.22841 149.9182 84.375829 477.39121 -388.99822 0 569000 -389.00104 -389.00104 -22.050792 -31.973723 -19.561711 -14.616943 -389.00104 0 569100 -389.0012 -389.0012 -0.23887454 0.99602381 0.84735089 -2.5599983 -389.0012 0 569200 -389.0012 -389.0012 -0.0017946259 -0.00057507964 0.012809208 -0.017618006 -389.0012 0 569300 -389.0012 -389.0012 -0.010060982 -0.0054294095 0.036473609 -0.061227146 -389.0012 0 569400 -389.0012 -389.0012 -0.011097861 -0.012005905 -0.0050208267 -0.016266853 -389.0012 0 569500 -389.0012 -389.0012 -0.015936615 -0.016985056 -0.015100801 -0.015723987 -389.0012 0 569600 -389.0012 -389.0012 -0.00033603191 0.0010387226 -0.00046901157 -0.0015778068 -389.0012 0 569700 -389.0012 -389.0012 -0.0001227361 2.7261191e-05 -4.5171845e-05 -0.00035029766 -389.0012 0 569800 -389.0012 -389.0012 9.9991929e-07 1.1327433e-06 9.634348e-07 9.0357979e-07 -389.0012 0 569900 -389.0012 -389.0012 7.3185977e-08 7.7246204e-08 6.1052744e-08 8.1258983e-08 -389.0012 0 569956 -389.0012 -389.0012 7.0676345e-09 6.5937508e-09 -9.8912271e-10 1.5598275e-08 -389.0012 0 Loop time of 0.573463 on 1 procs for 1006 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998217214 -389.001203273 -389.001203273 Force two-norm initial, final = 0.628642 2.26118e-11 Force max component initial, final = 0.567672 1.85471e-11 Final line search alpha, max atom move = 1 1.85471e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47318 | 0.47318 | 0.47318 | 0.0 | 82.51 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 4.58 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.31 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.14 Other | | 0.05411 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 92 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 : 569956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569956 -388.94964 -388.94964 97.590832 -56.395973 18.195958 330.97251 -388.94964 0 570000 -388.951 -388.951 0.16336432 1.1966826 2.2932825 -2.9998722 -388.951 0 570100 -388.95113 -388.95113 -4.9489578 -2.7224409 -5.9708093 -6.153623 -388.95113 0 570200 -388.95113 -388.95113 -1.3749441 -1.0924988 -1.0043882 -2.0279453 -388.95113 0 570300 -388.95113 -388.95113 0.038976047 0.01631287 0.10382473 -0.0032094596 -388.95113 0 570400 -388.95113 -388.95113 0.0013154558 -0.00047492253 0.0045233726 -0.00010208274 -388.95113 0 570500 -388.95113 -388.95113 0.0004483777 0.00037885898 0.00050725793 0.00045901618 -388.95113 0 570600 -388.95113 -388.95113 4.3559716e-08 -1.7225505e-06 1.574781e-06 2.7844864e-07 -388.95113 0 570700 -388.95113 -388.95113 2.8668305e-08 1.1811371e-07 -2.4893144e-08 -7.2156553e-09 -388.95113 0 570800 -388.95113 -388.95113 8.4168844e-09 1.1322828e-08 4.0778492e-09 9.8499757e-09 -388.95113 0 570893 -388.95113 -388.95113 -3.2842364e-09 -4.5196303e-09 -3.6907311e-09 -1.6423478e-09 -388.95113 0 Loop time of 0.541035 on 1 procs for 937 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 = -388.949635803 -388.951131996 -388.951131996 Force two-norm initial, final = 0.416695 7.71037e-12 Force max component initial, final = 0.393728 5.37849e-12 Final line search alpha, max atom move = 1 5.37849e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43987 | 0.43987 | 0.43987 | 0.0 | 81.30 Neigh | 0.031593 | 0.031593 | 0.031593 | 0.0 | 5.84 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 3.37 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.13 Other | | 0.05052 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 110 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 : 570893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570893 -388.91292 -388.91292 121.95513 55.679305 9.3957157 300.79036 -388.91292 0 570900 -388.91358 -388.91358 -55.717441 -50.494823 -57.954267 -58.703233 -388.91358 0 571000 -388.91412 -388.91412 -1.3255546 -0.57053754 1.4569699 -4.863096 -388.91412 0 571100 -388.91414 -388.91414 -0.13536583 0.31655332 -2.5351724 1.8125216 -388.91414 0 571200 -388.91414 -388.91414 0.051280568 0.20172246 -0.058131699 0.010250942 -388.91414 0 571300 -388.91414 -388.91414 0.0005662372 0.00066584624 -0.0002687613 0.0013016267 -388.91414 0 571397 -388.91414 -388.91414 -0.00018374357 -0.00019842375 0.00012625889 -0.00047906587 -388.91414 0 Loop time of 0.301221 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912919399 -388.914142194 -388.914142194 Force two-norm initial, final = 0.37671 6.36756e-07 Force max component initial, final = 0.35791 5.6998e-07 Final line search alpha, max atom move = 1 5.6998e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23762 | 0.23762 | 0.23762 | 0.0 | 78.89 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 8.46 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 3.48 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.13 Other | | 0.02718 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 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 : 571397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571397 -388.89295 -388.89295 191.19608 234.96615 23.251258 315.37084 -388.89295 0 571400 -388.89305 -388.89305 103.73016 105.25347 99.289306 106.64772 -388.89305 0 571500 -388.8943 -388.8943 -7.0394045 -7.3356783 -7.6496841 -6.1328511 -388.8943 0 571600 -388.89435 -388.89435 2.5984776 2.1355174 3.7187907 1.9411245 -388.89435 0 571700 -388.89435 -388.89435 0.040412763 0.18239542 -0.14981423 0.088657098 -388.89435 0 571800 -388.89435 -388.89435 -0.026681517 0.24703625 -0.15926864 -0.16781215 -388.89435 0 571900 -388.89435 -388.89435 0.03414731 0.048420216 0.019019917 0.035001798 -388.89435 0 572000 -388.89435 -388.89435 0.037516248 0.0078981431 0.089548711 0.015101891 -388.89435 0 572072 -388.89435 -388.89435 0.011441729 0.013028419 0.0079005102 0.013396259 -388.89435 0 Loop time of 0.394633 on 1 procs for 675 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 = -388.89294895 -388.894354972 -388.894354972 Force two-norm initial, final = 0.476753 3.01228e-05 Force max component initial, final = 0.375371 1.59451e-05 Final line search alpha, max atom move = 1 1.59451e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.315 | 0.315 | 0.315 | 0.0 | 79.82 Neigh | 0.029014 | 0.029014 | 0.029014 | 0.0 | 7.35 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 3.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.13 Other | | 0.03638 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14294 ave 14294 max 14294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14294 Ave neighs/atom = 123.224 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 : 572072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572072 -388.89057 -388.89057 27.39242 38.72854 -3.1627001 46.611419 -388.89057 0 572100 -388.89061 -388.89061 -1.6042801 -1.0529376 -2.2354688 -1.5244339 -388.89061 0 572200 -388.89061 -388.89061 0.13464672 0.12552502 0.15553485 0.12288029 -388.89061 0 572300 -388.89061 -388.89061 0.00013598304 0.00018219377 0.0005213614 -0.00029560606 -388.89061 0 572321 -388.89061 -388.89061 -0.0027146076 -0.0027532167 -0.0026187077 -0.0027718983 -388.89061 0 Loop time of 0.135925 on 1 procs for 249 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890573707 -388.890610427 -388.890610427 Force two-norm initial, final = 0.0743866 7.42696e-06 Force max component initial, final = 0.0555056 3.30084e-06 Final line search alpha, max atom move = 1 3.30084e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11426 | 0.11426 | 0.11426 | 0.0 | 84.06 Neigh | 0.0035164 | 0.0035164 | 0.0035164 | 0.0 | 2.59 Comm | 0.0044892 | 0.0044892 | 0.0044892 | 0.0 | 3.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.14 Other | | 0.01344 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 572321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572321 -388.89637 -388.89637 -92.00254 -100.76357 -27.681774 -147.56227 -388.89637 0 572400 -388.89661 -388.89661 -5.457232 -0.44387058 -5.6496641 -10.278161 -388.89661 0 572500 -388.89661 -388.89661 -0.15227067 -0.1089333 -0.25930289 -0.088575834 -388.89661 0 572600 -388.89661 -388.89661 -0.43821901 -0.0027351381 -0.97635577 -0.33556611 -388.89661 0 572700 -388.89661 -388.89661 -0.061152415 0.00071366077 0.033090542 -0.21726145 -388.89661 0 572800 -388.89661 -388.89661 0.0030099016 -0.042816544 -0.075874094 0.12772034 -388.89661 0 572900 -388.89661 -388.89661 0.0016623178 0.0024784744 -0.00075198795 0.0032604671 -388.89661 0 573000 -388.89661 -388.89661 -0.0015629374 -0.001234612 -0.0022544303 -0.00119977 -388.89661 0 573100 -388.89661 -388.89661 1.7710741e-08 2.8041762e-06 -3.0640535e-06 3.1300945e-07 -388.89661 0 573200 -388.89661 -388.89661 1.2139076e-08 2.9713304e-08 -1.0917637e-09 7.7956887e-09 -388.89661 0 573216 -388.89661 -388.89661 2.0449038e-08 1.6152985e-08 2.5128409e-08 2.0065719e-08 -388.89661 0 Loop time of 0.486512 on 1 procs for 895 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896374 -388.896612319 -388.896612319 Force two-norm initial, final = 0.218775 4.91381e-11 Force max component initial, final = 0.175728 2.99182e-11 Final line search alpha, max atom move = 1 2.99182e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 84.55 Neigh | 0.0099185 | 0.0099185 | 0.0099185 | 0.0 | 2.04 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.14 Other | | 0.04843 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 573216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573216 -388.91704 -388.91704 -156.69347 -200.49244 -28.08651 -241.50144 -388.91704 0 573300 -388.91781 -388.91781 -9.5313333 -7.7459408 -14.587366 -6.2606933 -388.91781 0 573400 -388.91782 -388.91782 1.3050923 2.557925 -0.98114534 2.3384973 -388.91782 0 573500 -388.91782 -388.91782 0.94948886 0.28635345 0.86955016 1.692563 -388.91782 0 573600 -388.91782 -388.91782 0.0070152471 -0.074685613 0.058680549 0.037050805 -388.91782 0 573700 -388.91782 -388.91782 -0.001375476 0.04093723 0.090277338 -0.135341 -388.91782 0 573800 -388.91782 -388.91782 0.0049724007 0.0065969479 0.015821275 -0.0075010211 -388.91782 0 573900 -388.91782 -388.91782 -0.001292034 0.0053995023 -0.0025562384 -0.0067193658 -388.91782 0 573989 -388.91782 -388.91782 -0.002768945 -0.0030865607 -0.0044474709 -0.00077280354 -388.91782 0 Loop time of 0.422982 on 1 procs for 773 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917035564 -388.917818312 -388.917818312 Force two-norm initial, final = 0.383716 6.61275e-06 Force max component initial, final = 0.287552 5.29354e-06 Final line search alpha, max atom move = 1 5.29354e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35572 | 0.35572 | 0.35572 | 0.0 | 84.10 Neigh | 0.011331 | 0.011331 | 0.011331 | 0.0 | 2.68 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 3.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.14 Other | | 0.04138 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 573989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573989 -388.9519 -388.9519 -94.446198 -38.878241 -19.119245 -225.34111 -388.9519 0 574000 -388.9525 -388.9525 -164.00156 -113.28923 -168.25911 -210.45635 -388.9525 0 574100 -388.95264 -388.95264 -2.9549943 0.99541486 -6.8048313 -3.0555664 -388.95264 0 574200 -388.95265 -388.95265 -0.68055029 -0.18465052 0.052008567 -1.9090089 -388.95265 0 574300 -388.95265 -388.95265 1.5937443 1.8532485 1.7892596 1.1387249 -388.95265 0 574400 -388.95265 -388.95265 -0.069283604 0.13375306 -0.26465914 -0.076944727 -388.95265 0 574500 -388.95265 -388.95265 0.00036786151 0.0035084506 0.0020959495 -0.0045008156 -388.95265 0 574553 -388.95265 -388.95265 -7.2639863e-05 1.3044553e-05 -0.00015456812 -7.6396021e-05 -388.95265 0 Loop time of 0.313389 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951895202 -388.952648141 -388.952648141 Force two-norm initial, final = 0.286503 4.51988e-07 Force max component initial, final = 0.268242 1.83954e-07 Final line search alpha, max atom move = 1 1.83954e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25896 | 0.25896 | 0.25896 | 0.0 | 82.63 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 4.28 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 3.33 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.14 Other | | 0.03005 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 574553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574553 -388.99617 -388.99617 -82.669084 34.717747 -28.684347 -254.04065 -388.99617 0 574600 -388.99718 -388.99718 17.506254 -2.9833196 31.369364 24.132716 -388.99718 0 574700 -388.99721 -388.99721 -0.84939319 -1.0941933 -0.34694855 -1.1070377 -388.99721 0 574800 -388.99721 -388.99721 -0.80896991 -0.253658 -1.1442251 -1.0290266 -388.99721 0 574900 -388.99721 -388.99721 -0.07459079 -0.04344192 -0.28559454 0.10526409 -388.99721 0 575000 -388.99721 -388.99721 0.055020918 0.050093442 0.030816182 0.08415313 -388.99721 0 575100 -388.99721 -388.99721 -0.0027199325 0.0037611023 -0.0030317772 -0.0088891226 -388.99721 0 575200 -388.99721 -388.99721 2.3046591e-05 -1.0220528e-05 -1.4893932e-05 9.4254233e-05 -388.99721 0 575300 -388.99721 -388.99721 -1.103604e-05 -1.1225976e-05 -1.1398641e-05 -1.0483504e-05 -388.99721 0 575400 -388.99721 -388.99721 -1.6650585e-09 3.0126762e-10 2.6700613e-09 -7.9665044e-09 -388.99721 0 575417 -388.99721 -388.99721 4.7020901e-09 6.764931e-09 8.3201922e-09 -9.78853e-10 -388.99721 0 Loop time of 0.485318 on 1 procs for 864 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 = -388.996166226 -388.997210333 -388.997210333 Force two-norm initial, final = 0.324535 1.58384e-11 Force max component initial, final = 0.302356 9.90093e-12 Final line search alpha, max atom move = 1 9.90093e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40336 | 0.40336 | 0.40336 | 0.0 | 83.11 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 3.62 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.13 Other | | 0.04758 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 575417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575417 -389.0498 -389.0498 -217.57019 -193.32514 -86.152044 -373.23339 -389.0498 0 575500 -389.05202 -389.05202 17.684437 17.172887 19.879974 16.000451 -389.05202 0 575600 -389.05206 -389.05206 -0.032854039 -0.055582723 -0.2611627 0.21818331 -389.05206 0 575700 -389.05206 -389.05206 -0.85581335 -0.47575705 -0.67767382 -1.4140092 -389.05206 0 575800 -389.05206 -389.05206 0.65201499 1.3872813 0.32889285 0.23987079 -389.05206 0 575900 -389.05206 -389.05206 -0.005899366 -0.011346381 -0.0045926527 -0.0017590638 -389.05206 0 576000 -389.05206 -389.05206 -5.3379458e-06 -3.9709967e-06 1.2530549e-05 -2.457339e-05 -389.05206 0 576100 -389.05206 -389.05206 1.8956065e-05 2.0953619e-05 1.4115846e-05 2.1798731e-05 -389.05206 0 576200 -389.05206 -389.05206 1.5873464e-07 2.8023793e-07 3.2845379e-09 1.9268146e-07 -389.05206 0 576300 -389.05206 -389.05206 -1.4620557e-08 -1.0834493e-08 -2.0774523e-08 -1.2252657e-08 -389.05206 0 576358 -389.05206 -389.05206 2.340064e-09 7.4806993e-10 2.6582811e-09 3.613841e-09 -389.05206 0 Loop time of 0.515211 on 1 procs for 941 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 = -389.049797542 -389.052059872 -389.052059872 Force two-norm initial, final = 0.533237 5.73949e-12 Force max component initial, final = 0.444152 4.30014e-12 Final line search alpha, max atom move = 1 4.30014e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43109 | 0.43109 | 0.43109 | 0.0 | 83.67 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 3.17 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 3.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.14 Other | | 0.05002 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14341 ave 14341 max 14341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14341 Ave neighs/atom = 123.629 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 : 576358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576358 -389.11502 -389.11502 -214.65288 -157.3306 -87.609833 -399.01821 -389.11502 0 576400 -389.11761 -389.11761 -9.9434568 3.0002207 -32.527421 -0.30317032 -389.11761 0 576500 -389.11773 -389.11773 1.5105869 3.1770036 2.9242794 -1.5695224 -389.11773 0 576600 -389.11773 -389.11773 0.90779959 -0.49185411 1.7896292 1.4256237 -389.11773 0 576700 -389.11773 -389.11773 1.3596402 0.086840728 2.7983264 1.1937535 -389.11773 0 576800 -389.11773 -389.11773 -0.12738869 -0.032408659 -0.15851015 -0.19124728 -389.11773 0 576900 -389.11773 -389.11773 -0.14841321 -0.25000422 0.059445148 -0.25468056 -389.11773 0 577000 -389.11773 -389.11773 -0.13859918 -0.018238276 -0.26586293 -0.13169633 -389.11773 0 577100 -389.11773 -389.11773 -0.0025022168 -0.01739747 0.036019938 -0.026129118 -389.11773 0 577200 -389.11773 -389.11773 0.00099459116 0.00044084549 0.00074893132 0.0017939967 -389.11773 0 577300 -389.11773 -389.11773 1.6808458e-07 -1.8769397e-06 7.1587499e-06 -4.7775565e-06 -389.11773 0 577400 -389.11773 -389.11773 -4.4642103e-10 1.9924264e-08 -1.6108127e-08 -5.1554006e-09 -389.11773 0 577452 -389.11773 -389.11773 2.1023954e-08 1.1203103e-08 2.0694806e-08 3.1173954e-08 -389.11773 0 Loop time of 0.6104 on 1 procs for 1094 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11502037 -389.117730785 -389.117730785 Force two-norm initial, final = 0.548652 4.93382e-11 Force max component initial, final = 0.474676 3.7083e-11 Final line search alpha, max atom move = 1 3.7083e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50505 | 0.50505 | 0.50505 | 0.0 | 82.74 Neigh | 0.025302 | 0.025302 | 0.025302 | 0.0 | 4.15 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.13 Other | | 0.05879 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577452 -389.18623 -389.18623 -266.36918 -148.99931 -92.252235 -557.856 -389.18623 0 577500 -389.19044 -389.19044 6.1515953 17.148502 24.199103 -22.892818 -389.19044 0 577600 -389.19077 -389.19077 -0.027386937 0.30609059 -2.5351334 2.146882 -389.19077 0 577700 -389.19079 -389.19079 4.3443597 4.9294513 4.0233254 4.0803025 -389.19079 0 577800 -389.19079 -389.19079 0.1010869 0.25179878 -0.12969466 0.18115659 -389.19079 0 577900 -389.19079 -389.19079 0.010196227 0.0076458089 0.015297734 0.0076451393 -389.19079 0 577926 -389.19079 -389.19079 -0.00046962638 -0.0035093284 0.00045227348 0.0016481758 -389.19079 0 Loop time of 0.281511 on 1 procs for 474 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 = -389.18623132 -389.190792138 -389.190792138 Force two-norm initial, final = 0.722627 6.50285e-06 Force max component initial, final = 0.663413 4.17132e-06 Final line search alpha, max atom move = 1 4.17132e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21866 | 0.21866 | 0.21866 | 0.0 | 77.68 Neigh | 0.026554 | 0.026554 | 0.026554 | 0.0 | 9.43 Comm | 0.010102 | 0.010102 | 0.010102 | 0.0 | 3.59 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.12 Other | | 0.02579 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577926 -389.26451 -389.26451 -277.60748 -117.34772 -76.719291 -638.75544 -389.26451 0 578000 -389.26934 -389.26934 -15.096551 -30.62123 11.902796 -26.571217 -389.26934 0 578100 -389.26951 -389.26951 0.94726372 3.267174 -0.65055125 0.22516847 -389.26951 0 578200 -389.26951 -389.26951 0.038247492 -0.040513429 0.89153641 -0.73628051 -389.26951 0 578300 -389.26951 -389.26951 0.00054041363 -0.004931131 0.016607145 -0.010054773 -389.26951 0 578400 -389.26951 -389.26951 8.8146057e-05 0.0017443444 -0.0014078677 -7.2038598e-05 -389.26951 0 578500 -389.26951 -389.26951 6.195508e-07 1.6056325e-06 -4.410814e-06 4.6638338e-06 -389.26951 0 578600 -389.26951 -389.26951 4.8691261e-06 2.2926312e-06 6.0264496e-06 6.2882976e-06 -389.26951 0 578700 -389.26951 -389.26951 3.8454106e-09 1.644546e-09 4.2228698e-10 9.469399e-09 -389.26951 0 578733 -389.26951 -389.26951 -8.1094229e-10 -4.6680323e-09 -1.175131e-09 3.4103365e-09 -389.26951 0 Loop time of 0.457899 on 1 procs for 807 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 = -389.264506888 -389.269514209 -389.269514209 Force two-norm initial, final = 0.804886 2.42054e-11 Force max component initial, final = 0.759243 5.54556e-12 Final line search alpha, max atom move = 1 5.54556e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 81.35 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 5.22 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 3.50 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.04476 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 578733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578733 -389.33985 -389.33985 -201.34623 -66.897024 -38.925044 -498.21663 -389.33985 0 578800 -389.34317 -389.34317 -12.024078 0.49215806 -5.5926514 -30.971741 -389.34317 0 578900 -389.34325 -389.34325 5.2311219 6.1126646 4.9888343 4.5918668 -389.34325 0 579000 -389.34325 -389.34325 0.2755832 0.67677587 0.38666937 -0.23669563 -389.34325 0 579100 -389.34325 -389.34325 -0.12484427 -0.14484096 -0.10597473 -0.12371712 -389.34325 0 579200 -389.34325 -389.34325 0.00072910866 0.0063979871 -0.0020197481 -0.002190913 -389.34325 0 579300 -389.34325 -389.34325 -3.90611e-07 -2.1984838e-06 3.6208544e-06 -2.5942036e-06 -389.34325 0 579400 -389.34325 -389.34325 1.8755503e-06 2.0169522e-06 1.7421379e-06 1.8675607e-06 -389.34325 0 579463 -389.34325 -389.34325 1.9530377e-08 2.7313872e-08 1.0741326e-08 2.0535934e-08 -389.34325 0 Loop time of 0.412701 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339851125 -389.343252765 -389.343252765 Force two-norm initial, final = 0.627423 4.71103e-11 Force max component initial, final = 0.59192 3.24373e-11 Final line search alpha, max atom move = 1 3.24373e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33086 | 0.33086 | 0.33086 | 0.0 | 80.17 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 6.58 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 3.52 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.0395 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579463 -389.39947 -389.39947 -126.43174 -61.877046 7.2382729 -324.65644 -389.39947 0 579500 -389.40131 -389.40131 -6.1287215 -2.3511964 -9.7382165 -6.2967517 -389.40131 0 579600 -389.40139 -389.40139 -3.6142054 -1.4742583 -5.5078425 -3.8605155 -389.40139 0 579700 -389.4014 -389.4014 0.12333776 0.23065129 -0.0055474566 0.14490944 -389.4014 0 579800 -389.4014 -389.4014 0.067768051 0.046725872 0.10910829 0.047469993 -389.4014 0 579842 -389.4014 -389.4014 0.001109369 -0.00045408383 0.0035399743 0.00024221653 -389.4014 0 Loop time of 0.220288 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399465787 -389.401398302 -389.401398302 Force two-norm initial, final = 0.420123 2.6823e-05 Force max component initial, final = 0.385595 6.51877e-06 Final line search alpha, max atom move = 1 6.51877e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17401 | 0.17401 | 0.17401 | 0.0 | 78.99 Neigh | 0.017465 | 0.017465 | 0.017465 | 0.0 | 7.93 Comm | 0.0078807 | 0.0078807 | 0.0078807 | 0.0 | 3.58 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.13 Other | | 0.0206 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 579842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579842 -389.43503 -389.43503 -24.56671 -28.601359 69.938606 -115.03738 -389.43503 0 579900 -389.43565 -389.43565 2.4209381 1.5720098 3.325128 2.3656764 -389.43565 0 580000 -389.43566 -389.43566 0.15083982 0.25796663 0.041416677 0.15313615 -389.43566 0 580100 -389.43566 -389.43566 0.098339528 0.10408722 0.04044164 0.15048973 -389.43566 0 580200 -389.43566 -389.43566 -0.10101418 -0.099269861 -0.067096392 -0.13667628 -389.43566 0 580300 -389.43566 -389.43566 0.00023227152 -0.0041892618 0.00070632724 0.0041797491 -389.43566 0 580400 -389.43566 -389.43566 -1.5046276e-05 -1.598565e-05 -1.5787274e-05 -1.3365905e-05 -389.43566 0 580500 -389.43566 -389.43566 -4.4397621e-07 2.9523914e-07 -5.0086715e-07 -1.1263006e-06 -389.43566 0 580600 -389.43566 -389.43566 -8.0618114e-08 -2.9983437e-08 -1.117598e-07 -1.001111e-07 -389.43566 0 580644 -389.43566 -389.43566 8.5909466e-09 1.3729717e-08 1.3347951e-09 1.0708328e-08 -389.43566 0 Loop time of 0.43099 on 1 procs for 802 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 = -389.435026588 -389.435660466 -389.435660466 Force two-norm initial, final = 0.187066 2.24453e-11 Force max component initial, final = 0.136603 1.63024e-11 Final line search alpha, max atom move = 1 1.63024e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3689 | 0.3689 | 0.3689 | 0.0 | 85.59 Neigh | 0.0038366 | 0.0038366 | 0.0038366 | 0.0 | 0.89 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 3.25 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.14 Other | | 0.04352 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580644 -389.44337 -389.44337 23.436123 28.14932 82.295468 -40.136419 -389.44337 0 580700 -389.44338 -389.44338 -0.87541671 -1.3260706 -0.51097668 -0.78920288 -389.44338 0 580800 -389.44338 -389.44338 -1.0257527 -1.4699711 -1.0289587 -0.57832824 -389.44338 0 580900 -389.44338 -389.44338 -0.46161407 -0.81090063 -0.13919577 -0.4347458 -389.44338 0 581000 -389.44338 -389.44338 0.06747613 -0.061913626 0.17923567 0.085106345 -389.44338 0 581100 -389.44338 -389.44338 0.011123652 0.015263676 4.9600242e-05 0.018057679 -389.44338 0 581200 -389.44338 -389.44338 1.6117615e-05 0.00016231145 0.00014977128 -0.00026372989 -389.44338 0 581300 -389.44338 -389.44338 5.7609097e-07 4.2026037e-06 -1.9090043e-06 -5.6532652e-07 -389.44338 0 581400 -389.44338 -389.44338 -5.3546617e-08 -5.7755136e-08 -6.5829706e-08 -3.705501e-08 -389.44338 0 581500 -389.44338 -389.44338 1.2692522e-08 1.9791623e-08 -1.5011839e-08 3.3297781e-08 -389.44338 0 581600 -389.44338 -389.44338 -1.6459187e-08 -5.664069e-08 3.3646582e-08 -2.6383452e-08 -389.44338 0 581621 -389.44338 -389.44338 1.8918801e-08 1.7954141e-08 1.9724553e-08 1.907771e-08 -389.44338 0 Loop time of 0.512861 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443365374 -389.443379723 -389.443379723 Force two-norm initial, final = 0.113842 4.83155e-11 Force max component initial, final = 0.0977162 2.3419e-11 Final line search alpha, max atom move = 1 2.3419e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44039 | 0.44039 | 0.44039 | 0.0 | 85.87 Neigh | 0.00331 | 0.00331 | 0.00331 | 0.0 | 0.65 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.14 Other | | 0.0516 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 581621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581621 -389.41864 -389.41864 31.736793 37.996994 3.2453179 53.968067 -389.41864 0 581700 -389.41925 -389.41925 -1.3094218 -0.93177166 -1.4702772 -1.5262166 -389.41925 0 581800 -389.41925 -389.41925 -0.11650564 -0.087921869 -0.13302064 -0.12857443 -389.41925 0 581900 -389.41925 -389.41925 -0.021598138 -0.017957451 0.03144042 -0.078277382 -389.41925 0 582000 -389.41925 -389.41925 0.018635334 0.020772985 0.024248066 0.01088495 -389.41925 0 582073 -389.41925 -389.41925 -6.8448662e-07 -0.0015932518 0.0016222941 -3.1095752e-05 -389.41925 0 Loop time of 0.2419 on 1 procs for 452 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 = -389.418639322 -389.419254592 -389.419254592 Force two-norm initial, final = 0.131863 2.71318e-06 Force max component initial, final = 0.0640821 1.92635e-06 Final line search alpha, max atom move = 1 1.92635e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20544 | 0.20544 | 0.20544 | 0.0 | 84.93 Neigh | 0.0038078 | 0.0038078 | 0.0038078 | 0.0 | 1.57 Comm | 0.0080264 | 0.0080264 | 0.0080264 | 0.0 | 3.32 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.14 Other | | 0.02423 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 582073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582073 -389.36021 -389.36021 190.74571 159.30417 58.589653 354.3433 -389.36021 0 582100 -389.36269 -389.36269 -8.7063415 -8.4685657 -5.1332373 -12.517222 -389.36269 0 582200 -389.3628 -389.3628 4.9065223 4.0985415 5.9686254 4.6523999 -389.3628 0 582300 -389.3628 -389.3628 -0.63240473 -0.30310641 -0.49059204 -1.1035157 -389.3628 0 582400 -389.3628 -389.3628 -0.31784802 -0.25365473 -0.10793973 -0.59194961 -389.3628 0 582500 -389.3628 -389.3628 0.069274299 0.057612943 0.078848547 0.071361408 -389.3628 0 582600 -389.3628 -389.3628 -0.00039061152 -0.00051798724 -0.00021265485 -0.00044119246 -389.3628 0 582700 -389.3628 -389.3628 -0.00022042822 -0.00028331376 -0.00015802693 -0.00021994397 -389.3628 0 582736 -389.3628 -389.3628 -3.1482571e-05 7.6815664e-05 -0.00016674975 -4.5136233e-06 -389.3628 0 Loop time of 0.362021 on 1 procs for 663 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 = -389.36020788 -389.362799844 -389.362799844 Force two-norm initial, final = 0.509396 2.18458e-07 Force max component initial, final = 0.420763 1.98049e-07 Final line search alpha, max atom move = 1 1.98049e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29877 | 0.29877 | 0.29877 | 0.0 | 82.53 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.23 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 3.38 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.14 Other | | 0.03512 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 582736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582736 -389.27539 -389.27539 255.93285 155.87595 72.388345 539.53425 -389.27539 0 582800 -389.27984 -389.27984 6.3812107 6.7803258 7.2805251 5.0827812 -389.27984 0 582900 -389.27989 -389.27989 -0.47962898 1.136388 -1.5425676 -1.0327073 -389.27989 0 583000 -389.2799 -389.2799 0.19727771 0.03382763 0.18609491 0.37191059 -389.2799 0 583100 -389.2799 -389.2799 0.57313718 0.47762336 0.29927463 0.94251354 -389.2799 0 583200 -389.2799 -389.2799 -0.04362451 -0.075451417 -0.12266086 0.067238745 -389.2799 0 583300 -389.2799 -389.2799 -0.084867117 -0.12734792 -0.18822783 0.060974397 -389.2799 0 583400 -389.2799 -389.2799 -0.06607994 -0.09559549 -0.13772355 0.035079222 -389.2799 0 583500 -389.2799 -389.2799 -0.11884595 -0.15032874 -0.12780516 -0.07840394 -389.2799 0 583600 -389.2799 -389.2799 0.0062202146 -0.0097594281 0.015627968 0.012792104 -389.2799 0 583700 -389.2799 -389.2799 2.0768724e-05 -0.00061033089 0.00044694099 0.00022569607 -389.2799 0 583800 -389.2799 -389.2799 -2.0199299e-06 -1.6472047e-06 -2.3278814e-06 -2.0847036e-06 -389.2799 0 583835 -389.2799 -389.2799 1.1586179e-05 1.1060257e-05 1.4637261e-05 9.0610207e-06 -389.2799 0 Loop time of 0.607011 on 1 procs for 1099 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 = -389.275385176 -389.27989624 -389.27989624 Force two-norm initial, final = 0.721918 2.56026e-08 Force max component initial, final = 0.640803 1.73901e-08 Final line search alpha, max atom move = 1 1.73901e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 82.93 Neigh | 0.022195 | 0.022195 | 0.022195 | 0.0 | 3.66 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 3.36 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.14 Other | | 0.06008 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 78 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 : 583835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583835 -389.17504 -389.17504 221.64456 37.234477 10.875968 616.82324 -389.17504 0 583900 -389.18036 -389.18036 -0.59944335 -2.0628462 0.17212483 0.092391305 -389.18036 0 584000 -389.18042 -389.18042 2.0272296 2.3642779 2.7554273 0.96198372 -389.18042 0 584100 -389.18042 -389.18042 0.013709903 -0.077624917 0.42881538 -0.31006075 -389.18042 0 584200 -389.18042 -389.18042 -0.014503313 -0.016138193 -0.015582003 -0.011789742 -389.18042 0 584300 -389.18042 -389.18042 -2.568424e-06 -1.0347399e-05 -8.3678802e-06 1.1010008e-05 -389.18042 0 584400 -389.18042 -389.18042 -4.8659104e-06 -5.0984573e-06 -7.7584454e-06 -1.7408284e-06 -389.18042 0 584456 -389.18042 -389.18042 -6.3613598e-08 9.8276244e-07 7.7835698e-07 -1.9519602e-06 -389.18042 0 Loop time of 0.35209 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17503714 -389.180419919 -389.180419919 Force two-norm initial, final = 0.78531 2.76292e-09 Force max component initial, final = 0.732828 2.31859e-09 Final line search alpha, max atom move = 1 2.31859e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28366 | 0.28366 | 0.28366 | 0.0 | 80.56 Neigh | 0.021872 | 0.021872 | 0.021872 | 0.0 | 6.21 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 3.48 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.12 Other | | 0.03379 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 584456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584456 -389.06925 -389.06925 260.74089 46.506064 47.799941 687.91666 -389.06925 0 584500 -389.07512 -389.07512 0.26629735 -52.248562 25.625428 27.422027 -389.07512 0 584600 -389.07541 -389.07541 0.046422909 0.54483756 -0.33678015 -0.068788677 -389.07541 0 584700 -389.07542 -389.07542 -0.054012688 -0.151997 0.12580376 -0.13584483 -389.07542 0 584800 -389.07542 -389.07542 0.012286626 -0.11068557 0.20481341 -0.05726796 -389.07542 0 584900 -389.07542 -389.07542 -0.00077198578 -0.0009068002 -0.0012980073 -0.00011114987 -389.07542 0 585000 -389.07542 -389.07542 -0.00053337502 -0.00049865143 -0.00058655776 -0.00051491588 -389.07542 0 585100 -389.07542 -389.07542 -5.4537874e-06 -2.7301598e-06 -7.4112609e-06 -6.2199416e-06 -389.07542 0 585200 -389.07542 -389.07542 1.9388565e-09 3.7423522e-08 -5.5130573e-08 2.3523621e-08 -389.07542 0 585300 -389.07542 -389.07542 -1.0798408e-08 -1.8879575e-08 -1.957173e-09 -1.1558475e-08 -389.07542 0 585315 -389.07542 -389.07542 -1.4352249e-09 -1.9022018e-09 -1.4416132e-09 -9.618595e-10 -389.07542 0 Loop time of 0.483894 on 1 procs for 859 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 = -389.069253815 -389.075417968 -389.075417968 Force two-norm initial, final = 0.869803 5.01617e-12 Force max component initial, final = 0.817542 2.26187e-12 Final line search alpha, max atom move = 1 2.26187e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3979 | 0.3979 | 0.3979 | 0.0 | 82.23 Neigh | 0.022327 | 0.022327 | 0.022327 | 0.0 | 4.61 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 3.40 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.13 Other | | 0.04648 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 78 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 : 585315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585315 -389.02355 -389.02355 195.38422 47.824564 131.56823 406.75985 -389.02355 0 585400 -389.02545 -389.02545 -44.210231 -40.075543 -27.944704 -64.610446 -389.02545 0 585500 -389.02549 -389.02549 -0.18782461 0.25179215 0.067280064 -0.88254605 -389.02549 0 585600 -389.02549 -389.02549 0.23628015 0.12076857 0.12121613 0.46685576 -389.02549 0 585700 -389.02549 -389.02549 -0.058834978 0.1768275 -0.069900408 -0.28343202 -389.02549 0 585800 -389.02549 -389.02549 0.0013838975 0.0041746846 0.0022418136 -0.0022648058 -389.02549 0 585900 -389.02549 -389.02549 -1.7543978e-05 -4.3127385e-05 -1.7076626e-05 7.5720759e-06 -389.02549 0 586000 -389.02549 -389.02549 0.00010800196 9.4670583e-05 0.00011941104 0.00010992427 -389.02549 0 586100 -389.02549 -389.02549 5.1016196e-10 -2.3290799e-09 1.2630733e-09 2.5964924e-09 -389.02549 0 586200 -389.02549 -389.02549 -3.1908229e-10 -2.9305751e-09 -3.1220641e-09 5.0953923e-09 -389.02549 0 586218 -389.02549 -389.02549 2.1049151e-09 1.6779862e-09 4.512048e-09 1.2471103e-10 -389.02549 0 Loop time of 0.508766 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023548157 -389.025491082 -389.025491082 Force two-norm initial, final = 0.530788 8.17055e-12 Force max component initial, final = 0.483601 5.36578e-12 Final line search alpha, max atom move = 1 5.36578e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41627 | 0.41627 | 0.41627 | 0.0 | 81.82 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 4.97 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.13 Other | | 0.04888 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 586218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586218 -388.91593 -388.91593 351.07068 189.91102 78.169126 785.13189 -388.91593 0 586300 -388.92383 -388.92383 14.486549 12.98439 15.004982 15.470275 -388.92383 0 586400 -388.92425 -388.92425 4.1857909 -3.6581267 11.783386 4.4321139 -388.92425 0 586500 -388.92426 -388.92426 -0.99679531 -0.21661428 -1.3010189 -1.4727527 -388.92426 0 586600 -388.92426 -388.92426 0.30934806 0.031284668 0.5127504 0.3840091 -388.92426 0 586700 -388.92426 -388.92426 0.0030768353 -0.0090451661 0.001083343 0.017192329 -388.92426 0 586800 -388.92426 -388.92426 0.025551183 0.035751933 0.026214555 0.01468706 -388.92426 0 586900 -388.92426 -388.92426 0.00010293328 0.00030792249 0.00016751434 -0.000166637 -388.92426 0 587000 -388.92426 -388.92426 9.783422e-08 -2.3789049e-06 1.4898285e-06 1.1825791e-06 -388.92426 0 587100 -388.92426 -388.92426 -1.2556948e-09 -2.7152616e-09 -3.9842941e-09 2.9324715e-09 -388.92426 0 587128 -388.92426 -388.92426 -8.2566535e-09 -1.594891e-08 -3.0073614e-08 2.1252564e-08 -388.92426 0 Loop time of 0.525166 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915931893 -388.924257789 -388.924257789 Force two-norm initial, final = 1.00887 4.80085e-11 Force max component initial, final = 0.933758 3.57961e-11 Final line search alpha, max atom move = 1 3.57961e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4175 | 0.4175 | 0.4175 | 0.0 | 79.50 Neigh | 0.040204 | 0.040204 | 0.040204 | 0.0 | 7.66 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 3.47 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.04847 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587128 -388.83378 -388.83378 411.55904 306.8755 123.42607 804.37554 -388.83378 0 587200 -388.8433 -388.8433 13.785286 46.894678 53.365532 -58.904353 -388.8433 0 587300 -388.84369 -388.84369 1.2371756 2.9447713 -2.012221 2.7789766 -388.84369 0 587400 -388.84369 -388.84369 1.4343203 2.1340228 -1.0936555 3.2625936 -388.84369 0 587500 -388.84369 -388.84369 -0.57250797 -6.55621 3.0305861 1.8081 -388.84369 0 587600 -388.8437 -388.8437 -0.1950586 -0.30632288 -0.15674885 -0.12210407 -388.8437 0 587700 -388.8437 -388.8437 -0.00090234774 -0.0011398438 -0.00099843685 -0.00056876258 -388.8437 0 587800 -388.8437 -388.8437 -0.00078130188 -0.000565654 -0.0014333452 -0.00034490642 -388.8437 0 587900 -388.8437 -388.8437 -9.5541158e-08 7.9999143e-07 1.2412836e-06 -2.3278985e-06 -388.8437 0 587970 -388.8437 -388.8437 1.8602803e-09 1.7182842e-09 3.34239e-09 5.201668e-10 -388.8437 0 Loop time of 0.494345 on 1 procs for 842 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 = -388.833784653 -388.843695505 -388.843695505 Force two-norm initial, final = 1.07138 3.09635e-11 Force max component initial, final = 0.957326 6.74647e-12 Final line search alpha, max atom move = 1 6.74647e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38665 | 0.38665 | 0.38665 | 0.0 | 78.21 Neigh | 0.044296 | 0.044296 | 0.044296 | 0.0 | 8.96 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 3.54 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.0452 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587970 -388.77492 -388.77492 233.97349 149.48168 51.907179 500.53161 -388.77492 0 588000 -388.77899 -388.77899 11.141771 8.2717893 14.450073 10.70345 -388.77899 0 588100 -388.77942 -388.77942 -0.98193419 -0.58608436 -0.68867364 -1.6710446 -388.77942 0 588200 -388.77944 -388.77944 0.37934614 0.060263179 0.76891761 0.30885763 -388.77944 0 588300 -388.77944 -388.77944 0.48303111 0.72679444 0.45292218 0.2693767 -388.77944 0 588400 -388.77944 -388.77944 -9.3934214e-05 -0.00078363132 -0.0096683442 0.010170173 -388.77944 0 588500 -388.77944 -388.77944 0.0049723126 0.0057954953 0.0037739928 0.0053474498 -388.77944 0 588600 -388.77944 -388.77944 1.7508467e-06 -6.5842056e-06 2.5895682e-05 -1.4058937e-05 -388.77944 0 588700 -388.77944 -388.77944 -5.5027673e-07 -8.1770244e-07 -4.6624155e-07 -3.6688619e-07 -388.77944 0 588800 -388.77944 -388.77944 -2.0479924e-08 -2.2850171e-08 -1.9592374e-08 -1.8997226e-08 -388.77944 0 588877 -388.77944 -388.77944 -3.9860352e-09 1.029189e-08 -5.4773947e-09 -1.6772601e-08 -388.77944 0 Loop time of 0.509435 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774919282 -388.779439136 -388.779439136 Force two-norm initial, final = 0.656783 2.45944e-11 Force max component initial, final = 0.596266 1.99789e-11 Final line search alpha, max atom move = 1 1.99789e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4145 | 0.4145 | 0.4145 | 0.0 | 81.37 Neigh | 0.028514 | 0.028514 | 0.028514 | 0.0 | 5.60 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.13 Other | | 0.04822 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588877 -388.72449 -388.72449 202.65363 154.30296 53.236667 400.42127 -388.72449 0 588900 -388.72723 -388.72723 21.058382 72.675689 -21.120225 11.619682 -388.72723 0 589000 -388.72801 -388.72801 -1.7970168 -1.9987002 -0.7032117 -2.6891386 -388.72801 0 589100 -388.72802 -388.72802 -0.872425 -0.32728908 -1.6938371 -0.59614881 -388.72802 0 589200 -388.72802 -388.72802 -0.10687896 -0.10548296 -0.12714741 -0.08800652 -388.72802 0 589300 -388.72802 -388.72802 -0.0011859226 -0.0023170826 0.0030873944 -0.0043280795 -388.72802 0 589400 -388.72802 -388.72802 -0.0011461909 -0.00067763875 -0.00090399255 -0.0018569413 -388.72802 0 589500 -388.72802 -388.72802 -0.00039603406 -0.00039883721 -3.6793269e-06 -0.00078558566 -388.72802 0 589588 -388.72802 -388.72802 1.7541416e-07 1.3663172e-07 1.5905814e-07 2.3055261e-07 -388.72802 0 Loop time of 0.401302 on 1 procs for 711 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 = -388.724493661 -388.728023639 -388.728023639 Force two-norm initial, final = 0.541116 3.36416e-09 Force max component initial, final = 0.477247 8.72128e-10 Final line search alpha, max atom move = 0.5 4.36064e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32238 | 0.32238 | 0.32238 | 0.0 | 80.33 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 6.61 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 3.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.03789 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 95 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 : 589588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589588 -388.6885 -388.6885 216.32763 254.88117 59.755436 334.34627 -388.6885 0 589600 -388.69065 -388.69065 71.743342 17.262464 74.524199 123.44336 -388.69065 0 589700 -388.6916 -388.6916 -2.5059752 -2.5139032 -3.0378063 -1.9662162 -388.6916 0 589800 -388.69169 -388.69169 -0.54431541 0.52139173 -0.89664356 -1.2576944 -388.69169 0 589900 -388.69169 -388.69169 -0.85961909 -0.94165216 -1.2802133 -0.35699183 -388.69169 0 590000 -388.69169 -388.69169 -0.0040319204 0.25699149 0.21962853 -0.48871577 -388.69169 0 590100 -388.69169 -388.69169 -9.0509e-05 -0.00022892856 -9.128608e-05 4.8687642e-05 -388.69169 0 590200 -388.69169 -388.69169 -1.6446157e-05 -0.00014808059 0.00018990939 -9.1167278e-05 -388.69169 0 590300 -388.69169 -388.69169 3.7895167e-07 5.5006324e-07 3.0323502e-07 2.8355675e-07 -388.69169 0 590400 -388.69169 -388.69169 -1.0776492e-09 -9.0395987e-10 -1.4372029e-09 -8.9178486e-10 -388.69169 0 590419 -388.69169 -388.69169 8.8554305e-09 -1.5891235e-08 1.3796562e-08 2.8660965e-08 -388.69169 0 Loop time of 0.469471 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.688503802 -388.691692222 -388.691692222 Force two-norm initial, final = 0.525054 4.29258e-11 Force max component initial, final = 0.398691 3.41769e-11 Final line search alpha, max atom move = 1 3.41769e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37606 | 0.37606 | 0.37606 | 0.0 | 80.10 Neigh | 0.032275 | 0.032275 | 0.032275 | 0.0 | 6.87 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04408 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590419 -388.66986 -388.66986 218.40157 361.75641 53.508361 239.93995 -388.66986 0 590500 -388.67238 -388.67238 35.522005 33.674946 9.2439498 63.647119 -388.67238 0 590600 -388.67248 -388.67248 0.10722082 -0.35669648 -0.80693994 1.4852989 -388.67248 0 590700 -388.67248 -388.67248 0.32487663 -0.29151879 -0.40309451 1.6692432 -388.67248 0 590800 -388.67248 -388.67248 -0.056379976 -0.070773649 -0.019795334 -0.078570946 -388.67248 0 590900 -388.67248 -388.67248 0.19847323 0.10336657 -0.417455 0.90950813 -388.67248 0 591000 -388.67248 -388.67248 -0.0071932009 -0.011534087 -0.012841576 0.0027960604 -388.67248 0 591100 -388.67248 -388.67248 -0.013484439 -0.010229174 -0.012315127 -0.017909015 -388.67248 0 591137 -388.67248 -388.67248 -0.0025094668 -0.0047572893 -0.0037766555 0.0010055443 -388.67248 0 Loop time of 0.407997 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669861334 -388.6724849 -388.6724849 Force two-norm initial, final = 0.531641 7.50347e-06 Force max component initial, final = 0.431629 5.67804e-06 Final line search alpha, max atom move = 1 5.67804e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33065 | 0.33065 | 0.33065 | 0.0 | 81.04 Neigh | 0.023021 | 0.023021 | 0.023021 | 0.0 | 5.64 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.46 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.13 Other | | 0.03955 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591137 -388.66509 -388.66509 58.614821 65.536552 23.283023 87.024889 -388.66509 0 591200 -388.66549 -388.66549 2.0150213 2.3606764 0.41791524 3.2664724 -388.66549 0 591300 -388.66552 -388.66552 0.071223031 -0.0021540598 0.17389525 0.041927906 -388.66552 0 591400 -388.66552 -388.66552 -0.32520596 -0.25243721 -0.49981508 -0.22336558 -388.66552 0 591500 -388.66552 -388.66552 0.037427329 0.035833669 0.032757665 0.043690654 -388.66552 0 591600 -388.66552 -388.66552 0.014014117 0.027396469 1.7751078e-05 0.014628132 -388.66552 0 591700 -388.66552 -388.66552 -0.013392339 -0.0095234262 -0.024491971 -0.0061616201 -388.66552 0 591800 -388.66552 -388.66552 0.00088251921 0.0010865953 0.0016013472 -4.038484e-05 -388.66552 0 591900 -388.66552 -388.66552 4.9708716e-07 -1.4812055e-05 -4.7840922e-06 2.1087408e-05 -388.66552 0 591945 -388.66552 -388.66552 1.3996275e-07 -1.5286234e-06 -3.8844537e-06 5.8329654e-06 -388.66552 0 Loop time of 0.441721 on 1 procs for 808 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 = -388.665094858 -388.665523342 -388.665523342 Force two-norm initial, final = 0.137829 1.06479e-08 Force max component initial, final = 0.103903 6.96386e-09 Final line search alpha, max atom move = 1 6.96386e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36643 | 0.36643 | 0.36643 | 0.0 | 82.95 Neigh | 0.01608 | 0.01608 | 0.01608 | 0.0 | 3.64 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 3.39 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.04357 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 591945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591945 -388.66489 -388.66489 -18.340803 -8.3551111 -27.886795 -18.780502 -388.66489 0 592000 -388.6649 -388.6649 -0.36686589 -0.17185356 -0.33345524 -0.59528889 -388.6649 0 592100 -388.66491 -388.66491 0.082694088 -0.053517921 0.28769197 0.013908214 -388.66491 0 592200 -388.66491 -388.66491 0.46333708 0.18851895 0.42995514 0.77153716 -388.66491 0 592300 -388.66491 -388.66491 0.022554236 -0.1594862 0.014286619 0.21286228 -388.66491 0 592400 -388.66491 -388.66491 -0.075592914 -0.11150737 -0.012668896 -0.10260248 -388.66491 0 592500 -388.66491 -388.66491 -0.13904153 -0.13978904 -0.097001807 -0.18033375 -388.66491 0 592600 -388.66491 -388.66491 -0.012122799 -0.020486584 0.021167496 -0.037049308 -388.66491 0 592622 -388.66491 -388.66491 -0.011658116 0.0061417467 -0.040061954 -0.0010541399 -388.66491 0 Loop time of 0.357682 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664888493 -388.664906663 -388.664906663 Force two-norm initial, final = 0.0418734 6.44954e-05 Force max component initial, final = 0.0333036 4.78407e-05 Final line search alpha, max atom move = 1 4.78407e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30636 | 0.30636 | 0.30636 | 0.0 | 85.65 Neigh | 0.0028169 | 0.0028169 | 0.0028169 | 0.0 | 0.79 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.27 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03623 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592622 -388.67057 -388.67057 -129.7669 -149.28226 -75.541128 -164.4773 -388.67057 0 592700 -388.67179 -388.67179 -0.46458288 -1.4358232 -1.3911255 1.4332 -388.67179 0 592800 -388.67191 -388.67191 2.9208809 -0.21008684 4.5812737 4.391456 -388.67191 0 592900 -388.67191 -388.67191 -1.1742139 -0.76030203 -1.0884965 -1.6738431 -388.67191 0 593000 -388.67191 -388.67191 0.037411068 0.037107325 0.039244454 0.035881426 -388.67191 0 593100 -388.67191 -388.67191 0.00066927256 0.0006837165 0.00066468244 0.00065941873 -388.67191 0 593140 -388.67191 -388.67191 2.2654723e-05 1.0342039e-05 2.1950187e-05 3.5671943e-05 -388.67191 0 Loop time of 0.302278 on 1 procs for 518 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 = -388.670568061 -388.671913351 -388.671913351 Force two-norm initial, final = 0.28581 7.44184e-07 Force max component initial, final = 0.196412 2.04119e-07 Final line search alpha, max atom move = 1 2.04119e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23576 | 0.23576 | 0.23576 | 0.0 | 77.99 Neigh | 0.027316 | 0.027316 | 0.027316 | 0.0 | 9.04 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 3.58 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.13 Other | | 0.02794 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 593140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593140 -388.69242 -388.69242 -245.74254 -347.24724 -85.931308 -304.04907 -388.69242 0 593200 -388.69567 -388.69567 -36.973909 43.014105 -102.44267 -51.493165 -388.69567 0 593300 -388.69606 -388.69606 -20.700218 -48.754812 19.534866 -32.880707 -388.69606 0 593400 -388.69607 -388.69607 -0.39808428 0.57284301 -1.1843439 -0.58275198 -388.69607 0 593500 -388.69607 -388.69607 -0.6191708 -0.48576799 0.64659084 -2.0183353 -388.69607 0 593600 -388.69607 -388.69607 -0.23592763 -0.44151639 0.065561546 -0.33182804 -388.69607 0 593700 -388.69607 -388.69607 -0.0051598337 0.025639369 -0.021643111 -0.019475759 -388.69607 0 593800 -388.69607 -388.69607 0.00051220937 0.00043598404 0.00045752708 0.000643117 -388.69607 0 593900 -388.69607 -388.69607 2.7110355e-07 -8.8964958e-07 -2.3976701e-06 4.1006303e-06 -388.69607 0 594000 -388.69607 -388.69607 2.0000413e-07 2.2911946e-07 2.4293177e-07 1.2796116e-07 -388.69607 0 594100 -388.69607 -388.69607 3.8438289e-09 1.3905768e-08 -3.4539612e-09 1.07968e-09 -388.69607 0 594200 -388.69607 -388.69607 -3.4533013e-09 -3.8833136e-09 -3.9599746e-09 -2.5166157e-09 -388.69607 0 594300 -388.69607 -388.69607 -4.969392e-09 -3.1717213e-09 -2.6911825e-09 -9.0452723e-09 -388.69607 0 594316 -388.69607 -388.69607 1.0745241e-10 1.43221e-09 -1.2565624e-09 1.4670968e-10 -388.69607 0 Loop time of 0.632399 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692423835 -388.696070986 -388.696070986 Force two-norm initial, final = 0.571155 3.27746e-12 Force max component initial, final = 0.414444 1.70851e-12 Final line search alpha, max atom move = 1 1.70851e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53212 | 0.53212 | 0.53212 | 0.0 | 84.14 Neigh | 0.016292 | 0.016292 | 0.016292 | 0.0 | 2.58 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 3.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.14 Other | | 0.06215 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 594316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594316 -388.73457 -388.73457 -216.27556 -219.00032 -79.48809 -350.33825 -388.73457 0 594400 -388.73803 -388.73803 1.9546301 3.5113029 1.2272358 1.1253517 -388.73803 0 594500 -388.73811 -388.73811 0.77805054 0.80594511 0.75011331 0.7780932 -388.73811 0 594600 -388.73811 -388.73811 0.093227858 -0.091985674 0.47698751 -0.10531826 -388.73811 0 594700 -388.73811 -388.73811 0.85306067 0.70476577 1.0667205 0.78769573 -388.73811 0 594800 -388.73811 -388.73811 0.011073692 0.014278533 0.010257589 0.0086849549 -388.73811 0 594900 -388.73811 -388.73811 0.037618243 0.049787328 0.037675474 0.025391926 -388.73811 0 595000 -388.73811 -388.73811 0.016125659 0.015249425 0.026927072 0.0062004802 -388.73811 0 595100 -388.73811 -388.73811 0.00068726931 0.00071233531 0.00079814247 0.00055133014 -388.73811 0 595200 -388.73811 -388.73811 1.5309573e-07 1.5259177e-06 -7.0693095e-07 -3.5969956e-07 -388.73811 0 595300 -388.73811 -388.73811 5.0672904e-09 6.1841732e-09 7.5944558e-09 1.4232423e-09 -388.73811 0 595400 -388.73811 -388.73811 2.5254204e-09 3.9429558e-09 -5.2104284e-10 4.1543482e-09 -388.73811 0 595418 -388.73811 -388.73811 6.1936731e-09 4.2747127e-09 6.2488815e-09 8.0574251e-09 -388.73811 0 Loop time of 0.611184 on 1 procs for 1102 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 = -388.734570832 -388.738111855 -388.738111855 Force two-norm initial, final = 0.520396 1.67643e-11 Force max component initial, final = 0.417826 9.60989e-12 Final line search alpha, max atom move = 1 9.60989e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50601 | 0.50601 | 0.50601 | 0.0 | 82.79 Neigh | 0.025183 | 0.025183 | 0.025183 | 0.0 | 4.12 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 3.31 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.13 Other | | 0.0588 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 595418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595418 -388.79111 -388.79111 -194.52757 -131.07551 -66.272155 -386.23504 -388.79111 0 595500 -388.79466 -388.79466 7.3451921 3.4694885 -4.1614127 22.727501 -388.79466 0 595600 -388.79474 -388.79474 -0.23526042 3.3989026 -0.8371487 -3.2675352 -388.79474 0 595700 -388.79474 -388.79474 0.53007798 0.42558356 0.6370276 0.52762277 -388.79474 0 595800 -388.79474 -388.79474 -0.096666185 0.024282686 -0.17848777 -0.13579347 -388.79474 0 595900 -388.79474 -388.79474 0.0013532416 0.0027297277 0.0023986952 -0.0010686983 -388.79474 0 596000 -388.79474 -388.79474 9.8764702e-06 9.4900627e-06 1.0195969e-05 9.9433785e-06 -388.79474 0 596100 -388.79474 -388.79474 2.9276082e-08 1.5973517e-08 -2.2080847e-08 9.3935575e-08 -388.79474 0 596110 -388.79474 -388.79474 8.5452702e-08 6.0528184e-08 7.8679182e-08 1.1715074e-07 -388.79474 0 Loop time of 0.39068 on 1 procs for 692 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.791109002 -388.794743149 -388.794743149 Force two-norm initial, final = 0.517831 3.60921e-10 Force max component initial, final = 0.460384 1.39651e-10 Final line search alpha, max atom move = 1 1.39651e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31719 | 0.31719 | 0.31719 | 0.0 | 81.19 Neigh | 0.022866 | 0.022866 | 0.022866 | 0.0 | 5.85 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.41 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.13 Other | | 0.03672 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 596110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596110 -388.85968 -388.85968 -209.47273 -125.32519 -57.789381 -445.3036 -388.85968 0 596200 -388.8639 -388.8639 0.36846179 4.6484072 3.5001098 -7.0431317 -388.8639 0 596300 -388.86403 -388.86403 -0.37138652 -0.26062568 -0.75838118 -0.09515269 -388.86403 0 596400 -388.86404 -388.86404 -1.4373051 -1.7193182 -1.2793857 -1.3132113 -388.86404 0 596500 -388.86404 -388.86404 -0.30143865 -0.2070578 -0.13253719 -0.56472095 -388.86404 0 596600 -388.86404 -388.86404 -0.01253263 -0.010964567 -0.011252691 -0.015380631 -388.86404 0 596700 -388.86404 -388.86404 -0.0018377367 -0.001797456 -0.0011370513 -0.0025787029 -388.86404 0 596722 -388.86404 -388.86404 -0.00039222051 -0.00015826955 -0.00018844646 -0.00082994552 -388.86404 0 Loop time of 0.370811 on 1 procs for 612 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859676236 -388.864035606 -388.864035606 Force two-norm initial, final = 0.586403 1.15417e-06 Force max component initial, final = 0.530548 9.88881e-07 Final line search alpha, max atom move = 1 9.88881e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2876 | 0.2876 | 0.2876 | 0.0 | 77.56 Neigh | 0.035848 | 0.035848 | 0.035848 | 0.0 | 9.67 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 3.56 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.13 Other | | 0.03361 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 125 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596722 -388.94172 -388.94172 -309.3151 -292.4646 -90.679552 -544.80113 -388.94172 0 596800 -388.94752 -388.94752 -45.411797 -85.613095 28.402669 -79.024967 -388.94752 0 596900 -388.94763 -388.94763 -1.7441368 -6.6430862 2.9343803 -1.5237046 -388.94763 0 597000 -388.94763 -388.94763 -0.59942796 -0.90436808 -0.69678854 -0.19712725 -388.94763 0 597100 -388.94763 -388.94763 0.7934712 0.97182252 0.89056739 0.51802369 -388.94763 0 597200 -388.94763 -388.94763 0.00084580899 0.0091922175 0.024159529 -0.03081432 -388.94763 0 597300 -388.94763 -388.94763 0.0028499857 0.0017211929 0.0012972548 0.0055315095 -388.94763 0 597400 -388.94763 -388.94763 -3.8988661e-05 -0.01782984 -0.010600409 0.028313283 -388.94763 0 597500 -388.94763 -388.94763 3.2111031e-05 0.00017040503 0.00015327872 -0.00022735066 -388.94763 0 597600 -388.94763 -388.94763 9.234821e-06 8.3533366e-06 1.0841041e-05 8.5100855e-06 -388.94763 0 597700 -388.94763 -388.94763 -3.5187961e-08 -2.6520324e-08 -4.252371e-08 -3.651985e-08 -388.94763 0 597800 -388.94763 -388.94763 -1.740947e-09 -2.3192388e-09 -1.8268014e-09 -1.0768007e-09 -388.94763 0 597900 -388.94763 -388.94763 -2.0043492e-09 -1.121605e-09 -1.668083e-09 -3.2233595e-09 -388.94763 0 597911 -388.94763 -388.94763 1.3187899e-08 1.6281138e-08 -2.6790678e-09 2.5961627e-08 -388.94763 0 Loop time of 0.663257 on 1 procs for 1189 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941715131 -388.947631344 -388.947631344 Force two-norm initial, final = 0.779156 3.72064e-11 Force max component initial, final = 0.648793 3.09141e-11 Final line search alpha, max atom move = 1 3.09141e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54664 | 0.54664 | 0.54664 | 0.0 | 82.42 Neigh | 0.029176 | 0.029176 | 0.029176 | 0.0 | 4.40 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 3.38 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.14 Other | | 0.064 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 597911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597911 -389.03908 -389.03908 -326.0651 -215.30273 -45.831796 -717.06078 -389.03908 0 598000 -389.04749 -389.04749 4.9021279 4.2684759 5.9964624 4.4414454 -389.04749 0 598100 -389.04768 -389.04768 3.5955148 2.5097877 5.9381528 2.3386038 -389.04768 0 598200 -389.04768 -389.04768 0.25858265 0.28763898 0.16702936 0.32107959 -389.04768 0 598300 -389.04768 -389.04768 0.76802516 0.74711802 0.52761151 1.0293459 -389.04768 0 598400 -389.04768 -389.04768 0.41821413 0.640614 0.31833819 0.2956902 -389.04768 0 598500 -389.04768 -389.04768 0.1799789 0.32835508 0.1392487 0.072332898 -389.04768 0 598600 -389.04768 -389.04768 0.068595188 0.041836608 -0.037410629 0.20135959 -389.04768 0 598700 -389.04768 -389.04768 -0.01301031 0.085883138 -0.040232227 -0.084681842 -389.04768 0 598800 -389.04768 -389.04768 -0.0098534868 -0.0087936479 -0.010337781 -0.010429032 -389.04768 0 598900 -389.04768 -389.04768 0.00080116412 0.0011822112 0.00077769713 0.00044358403 -389.04768 0 599000 -389.04768 -389.04768 4.6560215e-06 -0.00022704904 0.00024477819 -3.7610806e-06 -389.04768 0 599100 -389.04768 -389.04768 1.1528546e-06 -3.6235001e-06 4.3683846e-06 2.7136794e-06 -389.04768 0 599200 -389.04768 -389.04768 5.6370783e-08 6.9555799e-08 6.788528e-08 3.1671268e-08 -389.04768 0 599300 -389.04768 -389.04768 1.6813199e-08 1.2516666e-08 1.795698e-08 1.996595e-08 -389.04768 0 599400 -389.04768 -389.04768 -1.4062473e-09 2.2322113e-09 -7.0319659e-10 -5.7477567e-09 -389.04768 0 599421 -389.04768 -389.04768 3.7150915e-10 -1.5149013e-10 3.2076351e-10 9.4525407e-10 -389.04768 0 Loop time of 0.845008 on 1 procs for 1510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039083214 -389.047678519 -389.047678519 Force two-norm initial, final = 0.927265 2.19756e-12 Force max component initial, final = 0.853436 1.12523e-12 Final line search alpha, max atom move = 1 1.12523e-12 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69804 | 0.69804 | 0.69804 | 0.0 | 82.61 Neigh | 0.035954 | 0.035954 | 0.035954 | 0.0 | 4.25 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 3.36 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.13 Other | | 0.08137 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599421 -389.15207 -389.15207 -330.91782 -142.94441 -65.052629 -784.75641 -389.15207 0 599500 -389.16017 -389.16017 -47.088394 -68.057503 -67.896494 -5.3111854 -389.16017 0 599600 -389.16033 -389.16033 0.14935785 -0.39240997 1.5955709 -0.75508735 -389.16033 0 599700 -389.16033 -389.16033 -0.21131676 -0.39471377 -0.15337664 -0.08585987 -389.16033 0 599800 -389.16033 -389.16033 0.0038394279 0.003806203 0.019237649 -0.011525568 -389.16033 0 599900 -389.16033 -389.16033 -0.0012915508 0.0016341269 -0.011717515 0.0062087357 -389.16033 0 600000 -389.16033 -389.16033 0.0020519934 0.0021813686 0.0020291931 0.0019454185 -389.16033 0 600100 -389.16033 -389.16033 -2.019356e-05 0.00016296521 -1.6843128e-05 -0.00020670277 -389.16033 0 600200 -389.16033 -389.16033 -4.242618e-06 -8.7840377e-06 -7.6044158e-07 -3.1833746e-06 -389.16033 0 600300 -389.16033 -389.16033 4.1404609e-07 3.0201475e-07 4.994655e-07 4.4065802e-07 -389.16033 0 600324 -389.16033 -389.16033 6.8157352e-09 2.2125199e-09 6.9656105e-09 1.1269075e-08 -389.16033 0 Loop time of 0.525765 on 1 procs for 903 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 = -389.152072015 -389.160333957 -389.160333957 Force two-norm initial, final = 0.990377 1.90531e-11 Force max component initial, final = 0.933317 1.34061e-11 Final line search alpha, max atom move = 1 1.34061e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42285 | 0.42285 | 0.42285 | 0.0 | 80.43 Neigh | 0.035269 | 0.035269 | 0.035269 | 0.0 | 6.71 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 3.43 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.13 Other | | 0.0488 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600324 -389.26385 -389.26385 -324.70833 -153.68724 -103.25666 -717.18108 -389.26385 0 600400 -389.27073 -389.27073 -36.933829 -21.703038 -60.590444 -28.508006 -389.27073 0 600500 -389.27097 -389.27097 1.327617 1.5193869 1.1786984 1.2847658 -389.27097 0 600600 -389.27098 -389.27098 0.14556498 0.17326326 0.20412109 0.059310573 -389.27098 0 600700 -389.27098 -389.27098 -0.028969918 -0.030808754 -0.039210853 -0.016890146 -389.27098 0 600772 -389.27098 -389.27098 -0.0029668155 -0.020718551 -0.001437696 0.013255801 -389.27098 0 Loop time of 0.289078 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26385088 -389.270980323 -389.270980323 Force two-norm initial, final = 0.923801 2.99742e-05 Force max component initial, final = 0.852471 2.46125e-05 Final line search alpha, max atom move = 1 2.46125e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20993 | 0.20993 | 0.20993 | 0.0 | 72.62 Neigh | 0.043375 | 0.043375 | 0.043375 | 0.0 | 15.00 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 3.78 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.11 Other | | 0.02449 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600772 -389.36172 -389.36172 -245.5882 -117.53988 -75.384111 -543.84061 -389.36172 0 600800 -389.36619 -389.36619 -5.3899411 36.666363 -15.048101 -37.788085 -389.36619 0 600900 -389.36654 -389.36654 1.8534508 1.8995053 1.9174365 1.7434107 -389.36654 0 601000 -389.36655 -389.36655 0.087318188 0.16896044 0.048386336 0.04460779 -389.36655 0 601100 -389.36655 -389.36655 0.21634029 0.20373996 0.53910364 -0.093822724 -389.36655 0 601200 -389.36655 -389.36655 0.019865479 -0.029781752 0.17202538 -0.082647194 -389.36655 0 601300 -389.36655 -389.36655 0.015574813 0.0022865502 0.018279567 0.026158323 -389.36655 0 601400 -389.36655 -389.36655 -0.0055204439 -0.0068661976 -0.011850342 0.0021552083 -389.36655 0 601500 -389.36655 -389.36655 -0.0032695912 -0.0031711195 -0.0037093679 -0.0029282862 -389.36655 0 601600 -389.36655 -389.36655 1.5657668e-08 -5.7944123e-07 5.8306727e-07 4.3346973e-08 -389.36655 0 601700 -389.36655 -389.36655 -1.3648409e-08 -1.2430221e-08 -2.0673995e-08 -7.8410107e-09 -389.36655 0 601730 -389.36655 -389.36655 7.1620842e-09 9.2775585e-09 3.6180058e-09 8.5906884e-09 -389.36655 0 Loop time of 0.536266 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 = -389.361719157 -389.36654653 -389.36654653 Force two-norm initial, final = 0.70975 1.71472e-11 Force max component initial, final = 0.646136 1.10177e-11 Final line search alpha, max atom move = 1 1.10177e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 83.57 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.50 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 3.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.13 Other | | 0.05101 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 601730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601730 -389.43595 -389.43595 -186.64928 -65.099495 -114.67376 -380.1746 -389.43595 0 601800 -389.4389 -389.4389 4.7925953 7.6481397 0.56894425 6.1607018 -389.4389 0 601900 -389.43894 -389.43894 -1.9788205 -3.0534966 -0.51094077 -2.3720242 -389.43894 0 602000 -389.43894 -389.43894 -0.48187006 -0.59668627 -0.5544592 -0.29446471 -389.43894 0 602100 -389.43894 -389.43894 -0.31100796 1.2444471 -0.71645345 -1.4610175 -389.43894 0 602200 -389.43894 -389.43894 0.0040164803 0.0024832213 0.0083128707 0.0012533489 -389.43894 0 602300 -389.43894 -389.43894 0.0037116529 0.027036523 -0.021285338 0.0053837736 -389.43894 0 602400 -389.43894 -389.43894 0.0053752421 0.0048853045 0.005894903 0.0053455188 -389.43894 0 602500 -389.43894 -389.43894 4.5466559e-05 0.00025985375 -0.000472505 0.00034905092 -389.43894 0 602600 -389.43894 -389.43894 -2.0109242e-07 -4.3283018e-07 -2.4577382e-07 7.532674e-08 -389.43894 0 602700 -389.43894 -389.43894 -1.8530062e-08 -2.0697605e-08 -1.7304435e-08 -1.7588148e-08 -389.43894 0 602706 -389.43894 -389.43894 -1.0503586e-08 2.0856566e-08 -2.1028174e-08 -3.1339149e-08 -389.43894 0 Loop time of 0.544884 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435952442 -389.43894354 -389.43894354 Force two-norm initial, final = 0.514633 5.45662e-11 Force max component initial, final = 0.451533 3.72241e-11 Final line search alpha, max atom move = 1 3.72241e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45477 | 0.45477 | 0.45477 | 0.0 | 83.46 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.62 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 3.26 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05182 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 602706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602706 -389.48153 -389.48153 -100.5882 3.5152086 -118.87373 -186.40609 -389.48153 0 602800 -389.48259 -389.48259 10.016358 10.311689 12.162068 7.5753172 -389.48259 0 602900 -389.4826 -389.4826 0.027335638 -0.013798666 -0.16999693 0.26580251 -389.4826 0 603000 -389.4826 -389.4826 2.9378211e-05 0.0084707324 -0.0041312019 -0.0042513959 -389.4826 0 603100 -389.4826 -389.4826 0.00082989197 0.00099524426 0.00071833213 0.00077609952 -389.4826 0 603200 -389.4826 -389.4826 1.6184686e-06 1.5919372e-06 1.6583525e-06 1.6051162e-06 -389.4826 0 603300 -389.4826 -389.4826 1.0455272e-08 1.2060157e-10 -5.4752513e-09 3.6720466e-08 -389.4826 0 603400 -389.4826 -389.4826 9.8791541e-09 1.6384894e-08 3.3595723e-09 9.8929962e-09 -389.4826 0 603467 -389.4826 -389.4826 -7.7424638e-09 -4.2043999e-09 -7.4250996e-09 -1.1597892e-08 -389.4826 0 Loop time of 0.435012 on 1 procs for 761 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 = -389.481525627 -389.48259651 -389.48259651 Force two-norm initial, final = 0.287852 1.71792e-11 Force max component initial, final = 0.221331 1.37709e-11 Final line search alpha, max atom move = 1 1.37709e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 83.15 Neigh | 0.016828 | 0.016828 | 0.016828 | 0.0 | 3.87 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 3.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.13 Other | | 0.04141 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 603467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603467 -389.49494 -389.49494 -50.480014 28.279919 -91.687902 -88.03206 -389.49494 0 603500 -389.49499 -389.49499 -0.88318911 -1.4721643 -0.66777706 -0.50962594 -389.49499 0 603600 -389.495 -389.495 0.5234931 0.59105612 0.58963591 0.38978726 -389.495 0 603700 -389.495 -389.495 0.2981082 0.17401436 0.21622093 0.50408931 -389.495 0 603800 -389.495 -389.495 0.18655592 -0.07367084 0.40876551 0.22457309 -389.495 0 603900 -389.495 -389.495 0.066207837 0.16174005 0.0076271221 0.029256344 -389.495 0 604000 -389.495 -389.495 5.4254129e-05 -2.8561609e-05 -4.8011206e-05 0.0002393352 -389.495 0 604100 -389.495 -389.495 2.0047688e-06 -5.2276464e-06 4.9617218e-05 -3.8375265e-05 -389.495 0 604200 -389.495 -389.495 -1.2164769e-05 -1.1852205e-05 -1.1851959e-05 -1.2790144e-05 -389.495 0 604300 -389.495 -389.495 -7.3855382e-09 -1.9814504e-08 8.797784e-09 -1.1139895e-08 -389.495 0 604400 -389.495 -389.495 5.5553749e-09 4.7473086e-09 6.4393296e-09 5.4794864e-09 -389.495 0 604500 -389.495 -389.495 -5.4241981e-09 -9.8322886e-09 -3.4860388e-09 -2.9542669e-09 -389.495 0 Loop time of 0.561478 on 1 procs for 1033 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494942711 -389.494998269 -389.494998269 Force two-norm initial, final = 0.155435 1.41262e-11 Force max component initial, final = 0.10885 1.16707e-11 Final line search alpha, max atom move = 1 1.16707e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48032 | 0.48032 | 0.48032 | 0.0 | 85.55 Neigh | 0.0079195 | 0.0079195 | 0.0079195 | 0.0 | 1.41 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 3.17 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.13 Other | | 0.05454 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 604500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604500 -389.474 -389.474 29.950164 79.803233 -44.83284 54.8801 -389.474 0 604600 -389.47453 -389.47453 0.29424594 0.14542074 0.62901711 0.10829997 -389.47453 0 604700 -389.47453 -389.47453 0.19418513 -0.083294191 0.23849254 0.42735706 -389.47453 0 604800 -389.47453 -389.47453 0.26213559 -0.11525726 0.53849262 0.36317141 -389.47453 0 604900 -389.47453 -389.47453 0.0010735848 0.0044480253 0.0061492838 -0.0073765546 -389.47453 0 605000 -389.47453 -389.47453 -3.5304201e-05 -0.0007033863 0.0011444773 -0.00054700357 -389.47453 0 605100 -389.47453 -389.47453 0.00085632293 0.00068452076 0.0010609831 0.00082346495 -389.47453 0 605137 -389.47453 -389.47453 -5.586937e-06 -4.8129613e-05 -5.2184254e-05 8.3553056e-05 -389.47453 0 Loop time of 0.346537 on 1 procs for 637 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 = -389.474001409 -389.474526671 -389.474526671 Force two-norm initial, final = 0.15904 1.34614e-07 Force max component initial, final = 0.0947343 9.91869e-08 Final line search alpha, max atom move = 1 9.91869e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29837 | 0.29837 | 0.29837 | 0.0 | 86.10 Neigh | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.80 Comm | 0.01092 | 0.01092 | 0.01092 | 0.0 | 3.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.14 Other | | 0.03392 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605137 -389.42546 -389.42546 108.07417 60.807977 25.145802 238.26874 -389.42546 0 605200 -389.42696 -389.42696 -3.2903662 5.0366774 1.1443622 -16.052138 -389.42696 0 605300 -389.42697 -389.42697 0.0021547242 0.22950873 -0.092632052 -0.1304125 -389.42697 0 605400 -389.42697 -389.42697 0.088277895 0.083140969 0.10770203 0.073990683 -389.42697 0 605500 -389.42697 -389.42697 -0.001186786 -0.0003960638 -0.0021652189 -0.00099907519 -389.42697 0 605600 -389.42697 -389.42697 -5.5132435e-06 -1.0781727e-05 9.0145617e-06 -1.4772565e-05 -389.42697 0 605700 -389.42697 -389.42697 -4.6541397e-08 3.8528138e-08 -1.0727392e-07 -7.0878411e-08 -389.42697 0 605704 -389.42697 -389.42697 -8.9544222e-08 -1.2746153e-07 -5.5369685e-08 -8.5801456e-08 -389.42697 0 Loop time of 0.323478 on 1 procs for 567 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 = -389.425463498 -389.426974338 -389.426974338 Force two-norm initial, final = 0.331633 1.9426e-10 Force max component initial, final = 0.282861 1.51343e-10 Final line search alpha, max atom move = 1 1.51343e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26574 | 0.26574 | 0.26574 | 0.0 | 82.15 Neigh | 0.015676 | 0.015676 | 0.015676 | 0.0 | 4.85 Comm | 0.010912 | 0.010912 | 0.010912 | 0.0 | 3.37 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.13 Other | | 0.03064 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 605704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605704 -389.35722 -389.35722 163.98205 32.439829 75.104302 384.40201 -389.35722 0 605800 -389.35974 -389.35974 -0.19453114 2.47592 -7.499608 4.4400945 -389.35974 0 605900 -389.35976 -389.35976 -0.55237831 0.42107185 -1.4752824 -0.60292443 -389.35976 0 606000 -389.35976 -389.35976 0.90897186 1.0938549 0.78246602 0.85059466 -389.35976 0 606100 -389.35976 -389.35976 -0.035461789 -0.037025166 -0.033305522 -0.036054679 -389.35976 0 606200 -389.35976 -389.35976 -0.00044353199 -0.0020981702 -0.0045721238 0.0053396981 -389.35976 0 606300 -389.35976 -389.35976 -1.4485731e-05 -3.7028297e-05 -2.9455847e-05 2.3026951e-05 -389.35976 0 606400 -389.35976 -389.35976 -1.4473174e-06 -2.8225884e-06 -5.6153537e-06 4.0959899e-06 -389.35976 0 606500 -389.35976 -389.35976 -7.4663094e-07 -6.7898874e-07 -7.5433685e-07 -8.0656722e-07 -389.35976 0 606600 -389.35976 -389.35976 2.7454981e-09 1.33239e-08 3.2856039e-08 -3.7943444e-08 -389.35976 0 606687 -389.35976 -389.35976 -7.0029785e-09 -2.0284521e-09 -7.5383507e-09 -1.1442133e-08 -389.35976 0 Loop time of 0.547377 on 1 procs for 983 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357222316 -389.35975982 -389.35975982 Force two-norm initial, final = 0.504898 1.67815e-11 Force max component initial, final = 0.456411 1.35844e-11 Final line search alpha, max atom move = 1 1.35844e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45857 | 0.45857 | 0.45857 | 0.0 | 83.78 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.11 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.13 Other | | 0.05288 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 606687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606687 -389.27849 -389.27849 201.25877 22.446014 101.30956 480.02075 -389.27849 0 606700 -389.28131 -389.28131 22.121933 21.695947 18.870099 25.799755 -389.28131 0 606800 -389.28182 -389.28182 -2.8330384 -8.5824536 -3.0292362 3.1125747 -389.28182 0 606900 -389.28183 -389.28183 0.61468096 1.1507272 -1.0160897 1.7094054 -389.28183 0 607000 -389.28183 -389.28183 0.72189762 0.92373561 0.068585102 1.1733721 -389.28183 0 607100 -389.28183 -389.28183 -0.03427525 0.14324151 0.052615958 -0.29868322 -389.28183 0 607200 -389.28183 -389.28183 0.011200565 -0.056839486 0.022959979 0.067481201 -389.28183 0 607205 -389.28183 -389.28183 -0.054993199 -0.052452427 -0.052503031 -0.060024139 -389.28183 0 Loop time of 0.303443 on 1 procs for 518 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 = -389.278490886 -389.281833114 -389.281833114 Force two-norm initial, final = 0.621147 0.000119874 Force max component initial, final = 0.570071 7.12771e-05 Final line search alpha, max atom move = 1 7.12771e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24306 | 0.24306 | 0.24306 | 0.0 | 80.10 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 7.06 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.12 Other | | 0.02806 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 73 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 : 607205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607205 -389.19938 -389.19938 207.27111 21.288529 105.69486 494.82992 -389.19938 0 607300 -389.20267 -389.20267 0.41114212 0.78561247 0.93633321 -0.48851931 -389.20267 0 607400 -389.20268 -389.20268 1.6050297 0.76156974 2.9438908 1.1096285 -389.20268 0 607500 -389.20268 -389.20268 0.26329966 0.11530666 0.16166132 0.51293101 -389.20268 0 607600 -389.20268 -389.20268 0.30492799 0.22111855 0.051638742 0.64202669 -389.20268 0 607700 -389.20268 -389.20268 0.056262587 0.11378633 0.11480209 -0.059800652 -389.20268 0 607800 -389.20268 -389.20268 0.096470049 0.073628202 0.28949844 -0.073716497 -389.20268 0 607900 -389.20268 -389.20268 0.081277817 0.1352068 0.065701125 0.042925529 -389.20268 0 608000 -389.20268 -389.20268 0.086452557 0.089523786 0.12825144 0.041582445 -389.20268 0 608100 -389.20268 -389.20268 0.0011489429 -0.00054572906 0.0019292191 0.0020633386 -389.20268 0 608200 -389.20268 -389.20268 0.00015129989 0.00027541852 8.7335032e-05 9.1146126e-05 -389.20268 0 608300 -389.20268 -389.20268 7.3993916e-05 -0.00013338237 0.00030704355 4.8320577e-05 -389.20268 0 608400 -389.20268 -389.20268 -2.5573444e-08 -3.6871187e-08 -1.9924442e-08 -1.9924704e-08 -389.20268 0 608485 -389.20268 -389.20268 5.51194e-10 1.4158194e-09 4.1536917e-10 -1.7760661e-10 -389.20268 0 Loop time of 0.703691 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199376645 -389.20268473 -389.20268473 Force two-norm initial, final = 0.636572 5.76887e-12 Force max component initial, final = 0.587831 1.68258e-12 Final line search alpha, max atom move = 1 1.68258e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59517 | 0.59517 | 0.59517 | 0.0 | 84.58 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 2.45 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 3.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.13 Other | | 0.06765 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 608485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608485 -389.12701 -389.12701 198.63337 54.194881 87.401138 454.30408 -389.12701 0 608500 -389.12937 -389.12937 -27.406547 -17.983724 -35.502885 -28.733033 -389.12937 0 608600 -389.12974 -389.12974 -0.65225263 0.035263999 0.068549983 -2.0605719 -389.12974 0 608700 -389.12974 -389.12974 0.146656 -0.015974477 0.17854813 0.27739434 -389.12974 0 608800 -389.12974 -389.12974 0.11523956 0.31340627 -0.17280324 0.20511563 -389.12974 0 608900 -389.12974 -389.12974 -0.12136004 -0.044223418 0.028484896 -0.34834161 -389.12974 0 609000 -389.12974 -389.12974 0.01109598 0.0081837313 0.014897967 0.010206242 -389.12974 0 609100 -389.12974 -389.12974 -0.0050225085 -0.01636203 -0.016705501 0.018000006 -389.12974 0 609178 -389.12974 -389.12974 -0.0026026063 -0.0032644058 0.0051000668 -0.0096434799 -389.12974 0 Loop time of 0.396824 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 = -389.127013223 -389.129742904 -389.129742904 Force two-norm initial, final = 0.583608 1.41782e-05 Force max component initial, final = 0.539858 1.14588e-05 Final line search alpha, max atom move = 1 1.14588e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32584 | 0.32584 | 0.32584 | 0.0 | 82.11 Neigh | 0.019954 | 0.019954 | 0.019954 | 0.0 | 5.03 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 3.33 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Other | | 0.03721 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 609178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609178 -389.06642 -389.06642 193.70182 97.615213 72.361594 411.12865 -389.06642 0 609200 -389.06835 -389.06835 10.216468 11.61183 9.0178227 10.019751 -389.06835 0 609300 -389.06864 -389.06864 -12.639066 -5.6211548 -10.099804 -22.196239 -389.06864 0 609400 -389.06865 -389.06865 -1.1193784 1.4853756 -3.5849119 -1.2585989 -389.06865 0 609500 -389.06865 -389.06865 -0.3157985 -0.67608166 0.012891257 -0.28420511 -389.06865 0 609600 -389.06865 -389.06865 -0.2005611 0.071719353 -0.31576773 -0.35763493 -389.06865 0 609700 -389.06865 -389.06865 -0.044007094 -0.069324122 -0.0094878106 -0.05320935 -389.06865 0 609800 -389.06865 -389.06865 -0.0099128118 -0.015673944 -0.033106704 0.019042213 -389.06865 0 609900 -389.06865 -389.06865 5.9052743e-06 -3.1389147e-05 3.5612195e-06 4.554375e-05 -389.06865 0 609947 -389.06865 -389.06865 -0.00010342497 -0.00021382927 -5.4148386e-06 -9.1030799e-05 -389.06865 0 Loop time of 0.434647 on 1 procs for 769 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 = -389.066422555 -389.068648702 -389.068648702 Force two-norm initial, final = 0.533568 2.98183e-07 Force max component initial, final = 0.488705 2.54243e-07 Final line search alpha, max atom move = 1 2.54243e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35765 | 0.35765 | 0.35765 | 0.0 | 82.29 Neigh | 0.021121 | 0.021121 | 0.021121 | 0.0 | 4.86 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.13 Other | | 0.04073 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 609947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609947 -389.0199 -389.0199 75.067604 -78.318273 11.835635 291.68545 -389.0199 0 610000 -389.02094 -389.02094 4.142045 4.3944365 4.1205189 3.9111797 -389.02094 0 610100 -389.02098 -389.02098 -0.15877209 -0.21949218 -0.3749688 0.1181447 -389.02098 0 610200 -389.02098 -389.02098 -0.014320058 0.11213591 -0.25703328 0.1019372 -389.02098 0 610300 -389.02098 -389.02098 6.0307865e-05 -0.0055034062 0.0088428024 -0.0031584726 -389.02098 0 610400 -389.02098 -389.02098 -1.0737989e-05 0.00017000806 0.00053169704 -0.00073391907 -389.02098 0 610500 -389.02098 -389.02098 -4.8156773e-07 -3.9393849e-07 -5.8231092e-07 -4.6845377e-07 -389.02098 0 610600 -389.02098 -389.02098 2.0063982e-08 2.5633384e-08 1.6624873e-08 1.7933688e-08 -389.02098 0 610630 -389.02098 -389.02098 -6.3045638e-09 -3.0302653e-08 -8.1370979e-09 1.9526059e-08 -389.02098 0 Loop time of 0.381718 on 1 procs for 683 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 = -389.019899532 -389.020979282 -389.020979282 Force two-norm initial, final = 0.374654 4.55155e-11 Force max component initial, final = 0.346841 3.60425e-11 Final line search alpha, max atom move = 1 3.60425e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31853 | 0.31853 | 0.31853 | 0.0 | 83.45 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.59 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 3.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.13 Other | | 0.03636 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 610630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610630 -388.98406 -388.98406 99.369634 24.338414 3.7864393 269.98405 -388.98406 0 610700 -388.9849 -388.9849 -0.44863118 -2.035985 2.1901614 -1.5000699 -388.9849 0 610800 -388.98493 -388.98493 -1.1879827 -2.2619325 -0.32408604 -0.97792953 -388.98493 0 610900 -388.98493 -388.98493 0.10991088 0.1348415 0.10041607 0.09447507 -388.98493 0 611000 -388.98493 -388.98493 0.00015282589 0.00257445 -0.00014402336 -0.001971949 -388.98493 0 611100 -388.98493 -388.98493 4.1463745e-05 4.3318546e-05 3.1914062e-05 4.9158625e-05 -388.98493 0 611200 -388.98493 -388.98493 4.3243225e-07 3.9338414e-07 2.8018711e-07 6.2372551e-07 -388.98493 0 611300 -388.98493 -388.98493 -1.3016703e-08 1.2274375e-08 -1.6954439e-08 -3.4370044e-08 -388.98493 0 611400 -388.98493 -388.98493 6.956278e-09 2.974772e-09 8.562567e-09 9.331495e-09 -388.98493 0 611487 -388.98493 -388.98493 -2.7856642e-09 -3.9284114e-09 -2.7517516e-09 -1.6768297e-09 -388.98493 0 Loop time of 0.473505 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 = -388.984063366 -388.984925897 -388.984925897 Force two-norm initial, final = 0.33443 7.2464e-12 Force max component initial, final = 0.321088 4.67288e-12 Final line search alpha, max atom move = 1 4.67288e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39901 | 0.39901 | 0.39901 | 0.0 | 84.27 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 2.76 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 3.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.14 Other | | 0.04529 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 46 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 : 611487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611487 -388.96274 -388.96274 166.82107 200.28967 18.666512 281.50703 -388.96274 0 611500 -388.96334 -388.96334 4.0824418 25.937012 -32.841294 19.151607 -388.96334 0 611600 -388.96363 -388.96363 1.6315853 6.1099592 -1.6218314 0.4066279 -388.96363 0 611700 -388.96364 -388.96364 -0.93043211 -0.68423038 -1.496687 -0.61037898 -388.96364 0 611800 -388.96364 -388.96364 -0.21478609 -0.13908729 -0.4847385 -0.020532482 -388.96364 0 611900 -388.96364 -388.96364 0.2302811 0.24080137 0.19133113 0.25871079 -388.96364 0 612000 -388.96364 -388.96364 0.027286356 0.041921692 0.029534746 0.010402629 -388.96364 0 612100 -388.96364 -388.96364 0.01167798 0.025461109 -0.010419327 0.019992159 -388.96364 0 612200 -388.96364 -388.96364 -0.0020758765 -0.054773558 0.037230135 0.011315793 -388.96364 0 612300 -388.96364 -388.96364 0.0041873654 0.0030568483 0.0046682626 0.0048369853 -388.96364 0 612400 -388.96364 -388.96364 -0.00033522975 -0.0003141621 -0.00047724389 -0.00021428326 -388.96364 0 612500 -388.96364 -388.96364 5.471496e-08 -1.0544542e-07 4.0516805e-07 -1.3557774e-07 -388.96364 0 612600 -388.96364 -388.96364 -2.8482827e-07 -2.1652395e-07 -3.9320492e-07 -2.4475593e-07 -388.96364 0 612700 -388.96364 -388.96364 1.4434612e-09 1.2323958e-09 2.238992e-09 8.5899579e-10 -388.96364 0 612720 -388.96364 -388.96364 -5.2499617e-09 -3.070842e-09 -1.1475725e-08 -1.2033184e-09 -388.96364 0 Loop time of 0.681681 on 1 procs for 1233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962743982 -388.963635833 -388.963635833 Force two-norm initial, final = 0.418999 1.51949e-11 Force max component initial, final = 0.334859 1.36574e-11 Final line search alpha, max atom move = 1 1.36574e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57413 | 0.57413 | 0.57413 | 0.0 | 84.22 Neigh | 0.018091 | 0.018091 | 0.018091 | 0.0 | 2.65 Comm | 0.022241 | 0.022241 | 0.022241 | 0.0 | 3.26 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.13 Other | | 0.06617 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 612720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612720 -388.95745 -388.95745 93.334497 71.339523 15.140344 193.52362 -388.95745 0 612800 -388.95774 -388.95774 -0.69372939 3.9514633 -0.71231753 -5.3203339 -388.95774 0 612900 -388.95776 -388.95776 0.040585652 0.28178742 0.063531918 -0.22356238 -388.95776 0 613000 -388.95776 -388.95776 0.043563829 0.044566366 0.045361198 0.040763922 -388.95776 0 613100 -388.95776 -388.95776 2.8036293e-06 -3.3708814e-05 2.6627002e-05 1.54927e-05 -388.95776 0 613200 -388.95776 -388.95776 1.0764196e-05 -2.1916233e-05 4.2779015e-05 1.1429805e-05 -388.95776 0 613300 -388.95776 -388.95776 -5.2624493e-09 -1.6193776e-08 9.0359352e-09 -8.6295074e-09 -388.95776 0 613371 -388.95776 -388.95776 -8.6743143e-10 -2.7879061e-09 -1.3472965e-09 1.5329083e-09 -388.95776 0 Loop time of 0.360659 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95744798 -388.957759801 -388.957759801 Force two-norm initial, final = 0.248407 4.52272e-12 Force max component initial, final = 0.230272 3.31781e-12 Final line search alpha, max atom move = 1 3.31781e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29786 | 0.29786 | 0.29786 | 0.0 | 82.59 Neigh | 0.015028 | 0.015028 | 0.015028 | 0.0 | 4.17 Comm | 0.012162 | 0.012162 | 0.012162 | 0.0 | 3.37 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.12 Other | | 0.03509 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 Neighbor list builds = 52 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 : 613371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613371 -388.96325 -388.96325 -13.04974 -106.84453 3.1015578 64.593754 -388.96325 0 613400 -388.96332 -388.96332 -14.874448 -17.121862 -12.730505 -14.770978 -388.96332 0 613500 -388.96333 -388.96333 -0.13519368 -0.25946868 -0.082514105 -0.063598268 -388.96333 0 613600 -388.96333 -388.96333 -0.094586754 -0.023278022 -0.15269178 -0.10779046 -388.96333 0 613700 -388.96333 -388.96333 0.021399842 0.050080067 -0.076796691 0.090916149 -388.96333 0 613800 -388.96333 -388.96333 0.012758276 0.011604915 0.012406287 0.014263626 -388.96333 0 613900 -388.96333 -388.96333 0.0052715791 0.0076794126 0.006934475 0.0012008496 -388.96333 0 614000 -388.96333 -388.96333 0.0016207071 0.00040638056 0.00094234637 0.0035133944 -388.96333 0 614100 -388.96333 -388.96333 -3.29881e-05 0.0039975408 -0.0042138923 0.00011738726 -388.96333 0 614200 -388.96333 -388.96333 2.6944188e-05 2.942533e-05 2.553923e-05 2.5868002e-05 -388.96333 0 614300 -388.96333 -388.96333 -9.2259977e-09 1.7877801e-08 -2.8002216e-08 -1.7553578e-08 -388.96333 0 614397 -388.96333 -388.96333 -2.4220625e-09 -3.7929831e-09 -1.7280227e-09 -1.7451818e-09 -388.96333 0 Loop time of 0.551782 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963251987 -388.96332598 -388.96332598 Force two-norm initial, final = 0.151495 9.69364e-12 Force max component initial, final = 0.127157 4.51473e-12 Final line search alpha, max atom move = 1 4.51473e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47387 | 0.47387 | 0.47387 | 0.0 | 85.88 Neigh | 0.0033767 | 0.0033767 | 0.0033767 | 0.0 | 0.61 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 3.24 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.15 Other | | 0.05571 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 614397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614397 -388.98312 -388.98312 -117.3976 -153.83609 -20.67015 -177.68656 -388.98312 0 614400 -388.98317 -388.98317 89.005568 120.8745 12.61041 133.53179 -388.98317 0 614500 -388.9836 -388.9836 0.47894491 -0.20533134 0.90756664 0.73459941 -388.9836 0 614600 -388.9836 -388.9836 -0.64361662 -0.58378274 -0.93087347 -0.41619364 -388.9836 0 614700 -388.9836 -388.9836 -0.22729613 -0.044838831 -0.35304219 -0.28400737 -388.9836 0 614800 -388.9836 -388.9836 0.0060773764 -0.072368058 0.083379653 0.0072205335 -388.9836 0 614900 -388.9836 -388.9836 0.0016024831 0.0011765038 0.0023133009 0.0013176445 -388.9836 0 615000 -388.9836 -388.9836 4.7562742e-06 6.2788267e-06 4.9147428e-06 3.0752532e-06 -388.9836 0 615100 -388.9836 -388.9836 1.0290397e-08 7.1865429e-09 1.5721938e-09 2.2112455e-08 -388.9836 0 615200 -388.9836 -388.9836 -1.0269466e-09 -6.386392e-10 -7.1593417e-09 4.7171411e-09 -388.9836 0 615224 -388.9836 -388.9836 1.443617e-08 1.1903426e-08 1.9113746e-08 1.2291338e-08 -388.9836 0 Loop time of 0.440107 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983124831 -388.983603717 -388.983603717 Force two-norm initial, final = 0.289355 3.2876e-11 Force max component initial, final = 0.211465 2.27411e-11 Final line search alpha, max atom move = 1 2.27411e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37659 | 0.37659 | 0.37659 | 0.0 | 85.57 Neigh | 0.0051279 | 0.0051279 | 0.0051279 | 0.0 | 1.17 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.19 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.14 Other | | 0.04364 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 615224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615224 -389.01526 -389.01526 -63.436842 7.9993689 -10.017446 -188.29245 -389.01526 0 615300 -389.01578 -389.01578 0.18908723 0.13082267 0.39464268 0.041796331 -389.01578 0 615400 -389.01579 -389.01579 0.38553026 0.83065072 0.080652063 0.24528799 -389.01579 0 615500 -389.01579 -389.01579 0.1654356 0.56301373 -0.078803892 0.012096954 -389.01579 0 615600 -389.01579 -389.01579 -0.39926249 -0.40755628 -0.39756153 -0.39266965 -389.01579 0 615700 -389.01579 -389.01579 -0.048709708 0.0074424329 -0.10194841 -0.051623149 -389.01579 0 615800 -389.01579 -389.01579 0.032299244 0.051270747 0.0092620611 0.036364923 -389.01579 0 615835 -389.01579 -389.01579 -0.0072754824 -0.0087262572 0.0062195351 -0.019319725 -389.01579 0 Loop time of 0.335012 on 1 procs for 611 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 = -389.015262092 -389.015790123 -389.015790123 Force two-norm initial, final = 0.236996 2.66138e-05 Force max component initial, final = 0.224048 2.29898e-05 Final line search alpha, max atom move = 1 2.29898e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27862 | 0.27862 | 0.27862 | 0.0 | 83.17 Neigh | 0.012469 | 0.012469 | 0.012469 | 0.0 | 3.72 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.33 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.14 Other | | 0.03222 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 615835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615835 -389.05627 -389.05627 -88.452386 7.2825908 -35.723131 -236.91662 -389.05627 0 615900 -389.05716 -389.05716 -2.4421462 -4.1207956 -0.57876018 -2.6268829 -389.05716 0 616000 -389.05717 -389.05717 -1.8828707 -1.2305757 -0.77601113 -3.6420254 -389.05717 0 616100 -389.05717 -389.05717 -1.4538445 -1.2398064 -0.8331211 -2.2886061 -389.05717 0 616200 -389.05717 -389.05717 -0.4339032 -0.08133213 -1.4002591 0.17988165 -389.05717 0 616300 -389.05717 -389.05717 0.090377462 0.042696136 0.096141471 0.13229478 -389.05717 0 616400 -389.05717 -389.05717 0.21233521 0.24569586 -0.020229124 0.41153889 -389.05717 0 616500 -389.05717 -389.05717 0.024430196 0.0056709467 0.061069418 0.0065502242 -389.05717 0 616600 -389.05717 -389.05717 0.0021170956 0.0022517236 0.0020260951 0.0020734682 -389.05717 0 616681 -389.05717 -389.05717 1.338771e-05 1.4960619e-05 4.9084318e-05 -2.3881808e-05 -389.05717 0 Loop time of 0.461619 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056271631 -389.057173706 -389.057173706 Force two-norm initial, final = 0.302103 1.27839e-07 Force max component initial, final = 0.281875 5.83882e-08 Final line search alpha, max atom move = 1 5.83882e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 83.95 Neigh | 0.013442 | 0.013442 | 0.013442 | 0.0 | 2.91 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 3.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.14 Other | | 0.04479 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14325 ave 14325 max 14325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14325 Ave neighs/atom = 123.491 Neighbor list builds = 48 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 : 616681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616681 -389.10829 -389.10829 -179.87156 -136.40697 -76.873626 -326.33409 -389.10829 0 616700 -389.10984 -389.10984 -25.925918 -14.696382 -37.423093 -25.65828 -389.10984 0 616800 -389.11001 -389.11001 5.7500129 17.331217 4.0007839 -4.0819622 -389.11001 0 616900 -389.11002 -389.11002 -0.0022582449 -0.48983982 1.3618952 -0.87883016 -389.11002 0 617000 -389.11002 -389.11002 -0.11939742 -0.10735657 -0.12654675 -0.12428895 -389.11002 0 617100 -389.11002 -389.11002 -0.0024227463 -0.0027692995 -0.0014804193 -0.0030185202 -389.11002 0 617200 -389.11002 -389.11002 1.1385875e-05 0.00078222675 -0.00087013106 0.00012206194 -389.11002 0 617300 -389.11002 -389.11002 -7.2744966e-06 2.4317259e-05 -2.2024015e-05 -2.4116733e-05 -389.11002 0 617400 -389.11002 -389.11002 -3.4921515e-07 -3.0535414e-07 -3.8899794e-07 -3.5329336e-07 -389.11002 0 617500 -389.11002 -389.11002 -6.7148853e-08 -1.3681983e-07 -1.2345507e-07 5.882834e-08 -389.11002 0 617544 -389.11002 -389.11002 1.0148709e-08 2.4863466e-08 -2.1841288e-08 2.742395e-08 -389.11002 0 Loop time of 0.482897 on 1 procs for 863 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 = -389.108286173 -389.110019761 -389.110019761 Force two-norm initial, final = 0.452403 5.21146e-11 Force max component initial, final = 0.388202 3.26215e-11 Final line search alpha, max atom move = 1 3.26215e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3939 | 0.3939 | 0.3939 | 0.0 | 81.57 Neigh | 0.026081 | 0.026081 | 0.026081 | 0.0 | 5.40 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.36 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.14 Other | | 0.04589 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 93 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 : 617544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617544 -389.16936 -389.16936 -174.38343 -97.057891 -80.859583 -345.23281 -389.16936 0 617600 -389.1714 -389.1714 -65.629903 -81.437123 -48.729982 -66.722604 -389.1714 0 617700 -389.17144 -389.17144 0.26115448 0.24301046 0.43933032 0.10112267 -389.17144 0 617800 -389.17144 -389.17144 -0.024980166 0.14151093 0.49639492 -0.71284636 -389.17144 0 617900 -389.17144 -389.17144 -0.037562608 0.17008017 0.62748461 -0.91025261 -389.17144 0 617962 -389.17144 -389.17144 -0.01509923 -0.0074726663 -0.013790322 -0.024034702 -389.17144 0 Loop time of 0.238522 on 1 procs for 418 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 = -389.16936085 -389.171443471 -389.171443471 Force two-norm initial, final = 0.463759 6.13622e-05 Force max component initial, final = 0.410574 2.85834e-05 Final line search alpha, max atom move = 1 2.85834e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19474 | 0.19474 | 0.19474 | 0.0 | 81.64 Neigh | 0.012437 | 0.012437 | 0.012437 | 0.0 | 5.21 Comm | 0.0080667 | 0.0080667 | 0.0080667 | 0.0 | 3.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.13 Other | | 0.02293 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 617962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617962 -389.23425 -389.23425 -253.94797 -122.61531 -94.566498 -544.66209 -389.23425 0 618000 -389.23802 -389.23802 18.624347 49.137658 10.243892 -3.5085089 -389.23802 0 618100 -389.23828 -389.23828 -2.1979014 -1.087786 -3.5384339 -1.9674843 -389.23828 0 618200 -389.23831 -389.23831 0.46810464 0.20370183 0.89098468 0.30962741 -389.23831 0 618300 -389.23831 -389.23831 0.3277091 0.4004324 0.56042922 0.022265679 -389.23831 0 618400 -389.23831 -389.23831 0.24461718 0.27886471 0.239202 0.21578485 -389.23831 0 618500 -389.23831 -389.23831 -0.006980637 0.015098386 -0.00092362505 -0.035116671 -389.23831 0 618600 -389.23831 -389.23831 0.050295264 0.059553584 0.022443895 0.068888314 -389.23831 0 618700 -389.23831 -389.23831 0.0057366579 0.0090489741 0.011138037 -0.0029770373 -389.23831 0 618800 -389.23831 -389.23831 6.1823506e-05 0.00065458137 0.0001123479 -0.00058145875 -389.23831 0 618900 -389.23831 -389.23831 7.709491e-05 6.6082084e-05 8.7665856e-05 7.753679e-05 -389.23831 0 619000 -389.23831 -389.23831 1.2098077e-07 -7.7806319e-08 -5.7762523e-07 1.0183739e-06 -389.23831 0 619100 -389.23831 -389.23831 -7.4952255e-09 -1.1563958e-08 -7.4319076e-09 -3.4898111e-09 -389.23831 0 619131 -389.23831 -389.23831 1.430083e-08 1.4851215e-08 1.7770429e-08 1.0280846e-08 -389.23831 0 Loop time of 0.649289 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234248748 -389.238306076 -389.238306076 Force two-norm initial, final = 0.697375 3.13141e-11 Force max component initial, final = 0.647581 2.11163e-11 Final line search alpha, max atom move = 1 2.11163e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53547 | 0.53547 | 0.53547 | 0.0 | 82.47 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 4.31 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 3.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.13 Other | | 0.06288 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 97 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 : 619131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619131 -389.30446 -389.30446 -259.24278 -108.59633 -90.146987 -578.98503 -389.30446 0 619200 -389.30839 -389.30839 -47.51074 -43.549174 -54.765313 -44.217734 -389.30839 0 619300 -389.30854 -389.30854 1.4831778 0.82325692 0.047727469 3.5785489 -389.30854 0 619400 -389.30854 -389.30854 0.74002644 0.29360091 2.7320659 -0.8055875 -389.30854 0 619500 -389.30855 -389.30855 -0.19770215 -0.09850302 -0.20592373 -0.2886797 -389.30855 0 619600 -389.30855 -389.30855 -0.048615124 -0.078597491 -0.0079657023 -0.059282178 -389.30855 0 619700 -389.30855 -389.30855 -0.01970181 -0.054503229 -0.002121401 -0.0024808012 -389.30855 0 619800 -389.30855 -389.30855 -0.0090906049 -0.021187651 -0.018660607 0.012576443 -389.30855 0 619900 -389.30855 -389.30855 -2.8779361e-05 -6.1485262e-05 -0.00020061369 0.00017576087 -389.30855 0 620000 -389.30855 -389.30855 -8.3014811e-06 -6.1803079e-06 -1.0206037e-05 -8.5180987e-06 -389.30855 0 620100 -389.30855 -389.30855 5.3831898e-08 5.389987e-08 5.6544346e-08 5.1051477e-08 -389.30855 0 620185 -389.30855 -389.30855 -6.0078058e-10 1.1979722e-09 -2.1559437e-09 -8.4437022e-10 -389.30855 0 Loop time of 0.597996 on 1 procs for 1054 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 = -389.304461671 -389.308548884 -389.308548884 Force two-norm initial, final = 0.733351 4.47422e-12 Force max component initial, final = 0.688072 2.56089e-12 Final line search alpha, max atom move = 1 2.56089e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48279 | 0.48279 | 0.48279 | 0.0 | 80.73 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 5.93 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 3.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.05781 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620185 -389.36844 -389.36844 -183.21675 -68.818557 -55.034979 -425.79673 -389.36844 0 620200 -389.37058 -389.37058 16.39707 10.952693 10.352637 27.885879 -389.37058 0 620300 -389.37099 -389.37099 -6.8733497 -5.4033823 -4.1517546 -11.064912 -389.37099 0 620400 -389.37101 -389.37101 -0.10456551 -1.0261267 0.9214566 -0.20902644 -389.37101 0 620500 -389.37101 -389.37101 -0.0058995049 -0.00025935483 -0.010049446 -0.007389714 -389.37101 0 620600 -389.37101 -389.37101 -0.001736936 -0.0024393968 -0.0019182221 -0.00085318902 -389.37101 0 620700 -389.37101 -389.37101 -5.3712857e-06 6.1335075e-05 -4.400153e-05 -3.3447403e-05 -389.37101 0 620800 -389.37101 -389.37101 -3.0474227e-08 6.2485282e-07 -5.2994425e-07 -1.8633125e-07 -389.37101 0 620875 -389.37101 -389.37101 4.8787888e-08 7.4910662e-08 1.6479453e-08 5.497355e-08 -389.37101 0 Loop time of 0.374028 on 1 procs for 690 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 = -389.368439356 -389.37100683 -389.37100683 Force two-norm initial, final = 0.541378 1.16422e-10 Force max component initial, final = 0.505813 8.89554e-11 Final line search alpha, max atom move = 1 8.89554e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31178 | 0.31178 | 0.31178 | 0.0 | 83.36 Neigh | 0.011872 | 0.011872 | 0.011872 | 0.0 | 3.17 Comm | 0.012654 | 0.012654 | 0.012654 | 0.0 | 3.38 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.14 Other | | 0.0371 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 620875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620875 -389.4145 -389.4145 -101.37263 -59.718062 -5.328725 -239.07111 -389.4145 0 620900 -389.41563 -389.41563 16.779555 -25.749856 41.430583 34.657938 -389.41563 0 621000 -389.41572 -389.41572 2.7087341 1.8957892 2.9845284 3.2458848 -389.41572 0 621100 -389.41572 -389.41572 -0.23793818 -0.30540201 -0.26216491 -0.14624762 -389.41572 0 621200 -389.41572 -389.41572 -0.018153843 -0.018683269 -0.034873254 -0.00090500593 -389.41572 0 621300 -389.41572 -389.41572 0.00063515844 -0.01458698 0.00051431133 0.015978144 -389.41572 0 621328 -389.41572 -389.41572 0.013579752 0.013003195 0.0074378614 0.020298201 -389.41572 0 Loop time of 0.255209 on 1 procs for 453 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414504168 -389.41571701 -389.41571701 Force two-norm initial, final = 0.316022 3.00294e-05 Force max component initial, final = 0.283918 2.41077e-05 Final line search alpha, max atom move = 1 2.41077e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20472 | 0.20472 | 0.20472 | 0.0 | 80.22 Neigh | 0.01704 | 0.01704 | 0.01704 | 0.0 | 6.68 Comm | 0.0089684 | 0.0089684 | 0.0089684 | 0.0 | 3.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.14 Other | | 0.02406 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 621328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621328 -389.43507 -389.43507 -10.839678 -35.776314 55.632842 -52.375562 -389.43507 0 621400 -389.43534 -389.43534 0.08062777 0.42812896 0.51153749 -0.69778313 -389.43534 0 621500 -389.43534 -389.43534 -0.039347538 0.057565645 -0.12381714 -0.05179112 -389.43534 0 621600 -389.43534 -389.43534 0.0086614147 0.0079680857 -0.0016923951 0.019708553 -389.43534 0 621700 -389.43534 -389.43534 -0.00032957892 -0.00023537208 -0.00049630007 -0.00025706461 -389.43534 0 621800 -389.43534 -389.43534 -1.6728562e-06 -2.3664031e-06 -2.114096e-06 -5.3806959e-07 -389.43534 0 621807 -389.43534 -389.43534 1.0481782e-06 4.4314959e-07 9.2038967e-07 1.7809955e-06 -389.43534 0 Loop time of 0.263608 on 1 procs for 479 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 = -389.435067729 -389.435341993 -389.435341993 Force two-norm initial, final = 0.115825 2.67649e-09 Force max component initial, final = 0.0660584 2.11486e-09 Final line search alpha, max atom move = 1 2.11486e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21798 | 0.21798 | 0.21798 | 0.0 | 82.69 Neigh | 0.010645 | 0.010645 | 0.010645 | 0.0 | 4.04 Comm | 0.0088677 | 0.0088677 | 0.0088677 | 0.0 | 3.36 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.14 Other | | 0.0257 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 621807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621807 -389.42913 -389.42913 55.045478 53.103995 107.40825 4.6241847 -389.42913 0 621900 -389.42928 -389.42928 0.043182527 0.073253947 0.03279556 0.023498073 -389.42928 0 622000 -389.42928 -389.42928 0.0034181854 0.0027938811 0.0043155846 0.0031450905 -389.42928 0 622100 -389.42928 -389.42928 -1.1434468e-05 -9.875882e-06 -1.488167e-05 -9.5458536e-06 -389.42928 0 622200 -389.42928 -389.42928 3.6747749e-08 7.4349424e-07 -5.9318438e-07 -4.006661e-08 -389.42928 0 622300 -389.42928 -389.42928 1.4266738e-09 2.6460264e-09 5.4106138e-10 1.0929337e-09 -389.42928 0 622309 -389.42928 -389.42928 -2.1127688e-08 -2.5691964e-08 -1.4307423e-08 -2.3383677e-08 -389.42928 0 Loop time of 0.265249 on 1 procs for 502 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429127766 -389.429276751 -389.429276751 Force two-norm initial, final = 0.150647 4.61294e-11 Force max component initial, final = 0.127528 3.05066e-11 Final line search alpha, max atom move = 1 3.05066e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22601 | 0.22601 | 0.22601 | 0.0 | 85.21 Neigh | 0.0037599 | 0.0037599 | 0.0037599 | 0.0 | 1.42 Comm | 0.0086348 | 0.0086348 | 0.0086348 | 0.0 | 3.26 Output | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.14 Other | | 0.02642 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622309 -389.39168 -389.39168 105.92385 60.487097 85.47695 171.8075 -389.39168 0 622400 -389.39293 -389.39293 -0.56796561 0.11227802 -1.6402307 -0.17594413 -389.39293 0 622500 -389.39293 -389.39293 -0.35543985 -0.76912493 -0.039372027 -0.2578226 -389.39293 0 622600 -389.39293 -389.39293 -0.36291174 -0.31726746 0.27351071 -1.0449785 -389.39293 0 622700 -389.39293 -389.39293 0.048533391 -0.36553408 0.41022023 0.10091402 -389.39293 0 622800 -389.39293 -389.39293 0.0093882823 0.010767781 0.0092675097 0.0081295565 -389.39293 0 622866 -389.39293 -389.39293 1.8254293e-05 0.00013309018 4.112855e-05 -0.00011945585 -389.39293 0 Loop time of 0.30686 on 1 procs for 557 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 = -389.39168029 -389.392927321 -389.392927321 Force two-norm initial, final = 0.279208 2.83028e-07 Force max component initial, final = 0.204005 1.58062e-07 Final line search alpha, max atom move = 1 1.58062e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25116 | 0.25116 | 0.25116 | 0.0 | 81.85 Neigh | 0.015257 | 0.015257 | 0.015257 | 0.0 | 4.97 Comm | 0.010438 | 0.010438 | 0.010438 | 0.0 | 3.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.14 Other | | 0.02952 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 56 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 : 622866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622866 -389.32319 -389.32319 233.21377 154.95848 106.39409 438.28873 -389.32319 0 622900 -389.32651 -389.32651 -13.244404 -11.009664 -7.6944795 -21.029068 -389.32651 0 623000 -389.32658 -389.32658 10.706905 14.09141 8.5974561 9.4318483 -389.32658 0 623100 -389.32658 -389.32658 -0.075589815 -0.69383768 0.59655456 -0.12948632 -389.32658 0 623200 -389.32658 -389.32658 0.0013380771 0.03135632 0.022065039 -0.049407128 -389.32658 0 623228 -389.32658 -389.32658 -6.9214757e-05 -0.00082661918 8.6197712e-05 0.00053277719 -389.32658 0 Loop time of 0.204452 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323186859 -389.326579031 -389.326579031 Force two-norm initial, final = 0.611949 6.79816e-06 Force max component initial, final = 0.520492 1.54889e-06 Final line search alpha, max atom move = 1 1.54889e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16418 | 0.16418 | 0.16418 | 0.0 | 80.30 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 6.65 Comm | 0.0070846 | 0.0070846 | 0.0070846 | 0.0 | 3.47 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.12 Other | | 0.01929 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 623228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623228 -389.23065 -389.23065 283.4774 169.13195 74.431586 606.86867 -389.23065 0 623300 -389.23592 -389.23592 -7.9680649 -7.1140765 2.0448197 -18.834938 -389.23592 0 623400 -389.23595 -389.23595 0.81372739 -3.4660682 6.6040358 -0.69678535 -389.23595 0 623500 -389.23595 -389.23595 -0.0051968612 -0.035852463 0.0052811487 0.014980731 -389.23595 0 623600 -389.23595 -389.23595 -0.00058541287 -0.019315511 0.022679089 -0.005119817 -389.23595 0 623700 -389.23595 -389.23595 -5.0555301e-06 -0.00025502528 0.0019211584 -0.0016812997 -389.23595 0 623800 -389.23595 -389.23595 3.8693454e-07 -1.213798e-06 5.895464e-07 1.7850552e-06 -389.23595 0 623900 -389.23595 -389.23595 3.8822212e-07 3.5031097e-07 1.6546035e-07 6.4889504e-07 -389.23595 0 623923 -389.23595 -389.23595 -1.3885118e-09 -3.4637087e-08 2.4187785e-08 6.2837667e-09 -389.23595 0 Loop time of 0.380376 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230654171 -389.235946464 -389.235946464 Force two-norm initial, final = 0.805065 5.25685e-11 Force max component initial, final = 0.720876 4.11607e-11 Final line search alpha, max atom move = 1 4.11607e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31394 | 0.31394 | 0.31394 | 0.0 | 82.54 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 4.03 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 3.42 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.14 Other | | 0.03749 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 623923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623923 -389.12325 -389.12325 293.62972 105.96244 64.885242 710.04149 -389.12325 0 624000 -389.12987 -389.12987 1.8279168 4.6042039 -23.743898 24.623444 -389.12987 0 624100 -389.13005 -389.13005 -0.65294714 -0.51113517 -0.15010698 -1.2975993 -389.13005 0 624200 -389.13006 -389.13006 -0.49461416 0.38928639 -0.73433385 -1.138795 -389.13006 0 624300 -389.13006 -389.13006 -0.31412249 -0.20475032 -0.59066589 -0.14695124 -389.13006 0 624400 -389.13006 -389.13006 -0.040529766 0.053273592 -0.18346331 0.008600416 -389.13006 0 624500 -389.13006 -389.13006 -0.0017397119 -0.0017605946 -0.0021547236 -0.0013038174 -389.13006 0 624600 -389.13006 -389.13006 -0.0017164579 -0.001997787 -0.0012994651 -0.0018521215 -389.13006 0 624700 -389.13006 -389.13006 -1.524104e-07 -7.5497842e-07 7.0517129e-06 -6.7539657e-06 -389.13006 0 624800 -389.13006 -389.13006 5.2420052e-09 2.8555262e-08 -2.4782103e-08 1.1952856e-08 -389.13006 0 624854 -389.13006 -389.13006 9.1003537e-09 -8.9350088e-09 2.5851654e-08 1.0384416e-08 -389.13006 0 Loop time of 0.51321 on 1 procs for 931 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 = -389.123245088 -389.130056196 -389.130056196 Force two-norm initial, final = 0.909502 3.64269e-11 Force max component initial, final = 0.843711 3.07317e-11 Final line search alpha, max atom move = 1 3.07317e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42077 | 0.42077 | 0.42077 | 0.0 | 81.99 Neigh | 0.023869 | 0.023869 | 0.023869 | 0.0 | 4.65 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 3.44 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.13 Other | | 0.05014 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 84 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 : 624854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624854 -389.0137 -389.0137 274.80719 68.460495 22.726511 733.23456 -389.0137 0 624900 -389.0204 -389.0204 56.656099 -6.0367588 106.86209 69.142968 -389.0204 0 625000 -389.02068 -389.02068 1.9758401 2.8692807 1.5427096 1.5155302 -389.02068 0 625100 -389.02077 -389.02077 -0.1812967 -0.4359044 -0.081734777 -0.026250915 -389.02077 0 625200 -389.02077 -389.02077 0.007484183 0.073646091 -0.002999463 -0.048194079 -389.02077 0 625300 -389.02077 -389.02077 0.0014274413 -0.012445142 -0.01844152 0.035168986 -389.02077 0 625400 -389.02077 -389.02077 0.00013982255 0.00026338146 8.3971016e-05 7.2115179e-05 -389.02077 0 625500 -389.02077 -389.02077 -2.4485629e-05 -4.0269499e-05 -9.0970346e-06 -2.4090352e-05 -389.02077 0 625600 -389.02077 -389.02077 -2.617943e-07 -2.8623057e-06 -3.9931528e-07 2.4762381e-06 -389.02077 0 625700 -389.02077 -389.02077 1.7005e-09 -2.8344271e-08 2.2714966e-08 1.0730805e-08 -389.02077 0 625800 -389.02077 -389.02077 -1.5618046e-08 -1.1245462e-08 -1.5874767e-08 -1.9733908e-08 -389.02077 0 625900 -389.02077 -389.02077 2.8003194e-09 3.6677767e-09 2.8892437e-09 1.8439379e-09 -389.02077 0 625901 -389.02077 -389.02077 -8.417621e-10 6.6183271e-10 -1.9815571e-10 -2.9889633e-09 -389.02077 0 Loop time of 0.583017 on 1 procs for 1047 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 = -389.013700253 -389.02077038 -389.02077038 Force two-norm initial, final = 0.924487 4.47114e-12 Force max component initial, final = 0.871641 3.55241e-12 Final line search alpha, max atom move = 1 3.55241e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 82.48 Neigh | 0.024796 | 0.024796 | 0.024796 | 0.0 | 4.25 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.40 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.13 Other | | 0.05662 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 87 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 : 625901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625901 -388.97357 -388.97357 229.02108 72.981887 183.00074 431.08061 -388.97357 0 626000 -388.9758 -388.9758 -0.0072490032 -0.76590845 -2.93513 3.6792914 -388.9758 0 626100 -388.97582 -388.97582 0.074696954 -2.3064857 0.45963593 2.0709407 -388.97582 0 626200 -388.97582 -388.97582 -0.31661147 -0.31143609 -0.32399776 -0.31440055 -388.97582 0 626300 -388.97582 -388.97582 0.028890663 0.112582 -0.086930804 0.061020792 -388.97582 0 626385 -388.97582 -388.97582 -0.0017295966 0.0003178983 -0.0067719843 0.0012652964 -388.97582 0 Loop time of 0.289584 on 1 procs for 484 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 = -388.973574353 -388.975824393 -388.975824393 Force two-norm initial, final = 0.581147 1.15142e-05 Force max component initial, final = 0.512697 8.05649e-06 Final line search alpha, max atom move = 1 8.05649e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22208 | 0.22208 | 0.22208 | 0.0 | 76.69 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 10.46 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 3.66 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.12 Other | | 0.02621 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626385 -388.86732 -388.86732 376.31738 243.39508 65.671901 819.88516 -388.86732 0 626400 -388.87532 -388.87532 -70.95811 -89.767672 -30.757848 -92.348809 -388.87532 0 626500 -388.87747 -388.87747 -19.329705 -56.76562 9.7097288 -10.933223 -388.87747 0 626600 -388.87772 -388.87772 -0.90063647 0.12519847 -2.1780512 -0.64905667 -388.87772 0 626700 -388.87774 -388.87774 -1.7490098 -2.706693 -1.0705718 -1.4697645 -388.87774 0 626800 -388.87774 -388.87774 0.16571544 0.15689118 0.15903354 0.1812216 -388.87774 0 626900 -388.87774 -388.87774 0.16120171 0.063438227 0.21269363 0.20747327 -388.87774 0 627000 -388.87774 -388.87774 0.029030242 0.0080530699 0.043432811 0.035604844 -388.87774 0 627100 -388.87774 -388.87774 0.00010382482 0.00019125237 -1.9507337e-05 0.00013972943 -388.87774 0 627200 -388.87774 -388.87774 5.0840421e-07 -1.2040786e-06 1.4368824e-06 1.2924088e-06 -388.87774 0 627300 -388.87774 -388.87774 1.7972699e-07 2.3651171e-07 7.309234e-08 2.2957693e-07 -388.87774 0 627400 -388.87774 -388.87774 -7.480407e-09 -4.4226324e-08 3.1235326e-09 1.8661571e-08 -388.87774 0 627500 -388.87774 -388.87774 -6.8838059e-09 -5.3191592e-08 -3.0471283e-08 6.3011457e-08 -388.87774 0 627546 -388.87774 -388.87774 -1.8375668e-08 -1.175362e-08 -3.6614539e-09 -3.971193e-08 -388.87774 0 Loop time of 0.660629 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867318232 -388.877738387 -388.877738387 Force two-norm initial, final = 1.063 4.97899e-11 Force max component initial, final = 0.975526 4.72435e-11 Final line search alpha, max atom move = 1 4.72435e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53084 | 0.53084 | 0.53084 | 0.0 | 80.35 Neigh | 0.044032 | 0.044032 | 0.044032 | 0.0 | 6.67 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 3.47 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.13 Other | | 0.06187 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 155 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627546 -388.79345 -388.79345 283.15166 209.15236 29.602894 610.69972 -388.79345 0 627600 -388.79956 -388.79956 23.460536 50.416705 1.5817843 18.383119 -388.79956 0 627700 -388.79984 -388.79984 -8.8987542 -8.4996057 -10.461984 -7.7346724 -388.79984 0 627800 -388.79985 -388.79985 -0.49426821 -0.99857059 -0.74234065 0.25810662 -388.79985 0 627900 -388.79985 -388.79985 -0.0037023722 0.0070656835 -0.0065224275 -0.011650373 -388.79985 0 628000 -388.79985 -388.79985 -5.9141115e-06 -5.1767498e-05 8.081589e-05 -4.6790726e-05 -388.79985 0 628100 -388.79985 -388.79985 -1.4958049e-06 -8.7581255e-07 -1.8367272e-06 -1.7748751e-06 -388.79985 0 628200 -388.79985 -388.79985 -9.7195951e-09 3.339957e-08 -1.0819607e-08 -5.1738748e-08 -388.79985 0 628256 -388.79985 -388.79985 9.0494412e-09 1.4042848e-08 5.6554009e-09 7.4500749e-09 -388.79985 0 Loop time of 0.395581 on 1 procs for 710 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 = -388.793450151 -388.799846859 -388.799846859 Force two-norm initial, final = 0.80617 2.097e-11 Force max component initial, final = 0.727348 1.67343e-11 Final line search alpha, max atom move = 1 1.67343e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32369 | 0.32369 | 0.32369 | 0.0 | 81.83 Neigh | 0.020327 | 0.020327 | 0.020327 | 0.0 | 5.14 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 3.38 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.13 Other | | 0.0376 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 628256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628256 -388.73106 -388.73106 233.80517 166.91415 31.264589 503.23675 -388.73106 0 628300 -388.73573 -388.73573 37.872504 48.216934 50.25346 15.147118 -388.73573 0 628400 -388.73623 -388.73623 6.4301255 20.461911 3.2408229 -4.412357 -388.73623 0 628500 -388.73625 -388.73625 -0.58889544 -0.25973686 -0.45995447 -1.046995 -388.73625 0 628600 -388.73625 -388.73625 -0.88425715 -0.52149741 -1.4854672 -0.64580688 -388.73625 0 628700 -388.73626 -388.73626 0.060408165 0.3611901 -0.033897004 -0.1460686 -388.73626 0 628800 -388.73626 -388.73626 -0.18723613 -0.14045983 -0.24794471 -0.17330385 -388.73626 0 628900 -388.73626 -388.73626 0.1535281 0.25630155 0.12231119 0.081971555 -388.73626 0 629000 -388.73626 -388.73626 0.0061286136 0.0055232621 0.0059856501 0.0068769285 -388.73626 0 629100 -388.73626 -388.73626 1.1705105e-05 5.7082141e-05 -1.153e-05 -1.0436828e-05 -388.73626 0 629200 -388.73626 -388.73626 2.1759971e-09 -3.8201519e-07 1.675732e-07 2.2096998e-07 -388.73626 0 629233 -388.73626 -388.73626 3.9517283e-07 2.69388e-07 9.1970401e-07 -3.5735048e-09 -388.73626 0 Loop time of 0.546446 on 1 procs for 977 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731059586 -388.736255226 -388.736255226 Force two-norm initial, final = 0.664288 1.14537e-09 Force max component initial, final = 0.599731 1.09686e-09 Final line search alpha, max atom move = 1 1.09686e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44197 | 0.44197 | 0.44197 | 0.0 | 80.88 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 6.03 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.43 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.05194 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629233 -388.68359 -388.68359 205.29179 181.74184 33.487335 400.6462 -388.68359 0 629300 -388.68781 -388.68781 9.1676559 20.873815 3.0408717 3.588281 -388.68781 0 629400 -388.68795 -388.68795 0.93193447 1.2853744 0.63455559 0.87587342 -388.68795 0 629500 -388.68795 -388.68795 0.40158737 0.35480576 0.32624218 0.52371418 -388.68795 0 629600 -388.68795 -388.68795 0.066214055 -0.38712449 0.72167259 -0.13590594 -388.68795 0 629700 -388.68795 -388.68795 -0.14420357 0.013996004 -0.31755915 -0.12904755 -388.68795 0 629800 -388.68795 -388.68795 -0.036327596 -0.13893298 -0.0094517651 0.039401954 -388.68795 0 629900 -388.68795 -388.68795 -0.068910816 -0.18628881 0.099592386 -0.12003602 -388.68795 0 630000 -388.68795 -388.68795 -7.0305611e-05 -0.00041718015 0.00078780762 -0.0005815443 -388.68795 0 630100 -388.68795 -388.68795 0.00057001051 0.00052531966 0.00084335602 0.00034135585 -388.68795 0 630200 -388.68795 -388.68795 -0.0001610898 -0.00055699293 -0.00047924922 0.00055297275 -388.68795 0 630300 -388.68795 -388.68795 2.7247004e-05 0.00080808327 -0.00022240914 -0.00050393312 -388.68795 0 630400 -388.68795 -388.68795 -1.5478741e-07 -1.7796689e-07 -1.4036203e-07 -1.4603331e-07 -388.68795 0 630500 -388.68795 -388.68795 9.2204844e-09 6.8784356e-09 5.7379074e-09 1.504511e-08 -388.68795 0 630600 -388.68795 -388.68795 -8.4217605e-09 -9.0467729e-09 -9.3172053e-09 -6.9013034e-09 -388.68795 0 630663 -388.68795 -388.68795 1.1558417e-09 1.0563512e-09 1.1889432e-09 1.2222308e-09 -388.68795 0 Loop time of 0.761848 on 1 procs for 1430 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 = -388.683589041 -388.687953273 -388.687953273 Force two-norm initial, final = 0.551517 2.80298e-12 Force max component initial, final = 0.477749 1.45728e-12 Final line search alpha, max atom move = 1 1.45728e-12 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64552 | 0.64552 | 0.64552 | 0.0 | 84.73 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 1.90 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 3.28 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.14 Other | | 0.07563 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 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 : 630663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630663 -388.65265 -388.65265 201.94388 279.71416 26.356225 299.76125 -388.65265 0 630700 -388.6556 -388.6556 9.1952573 12.386959 -30.579642 45.778454 -388.6556 0 630800 -388.65623 -388.65623 1.3226645 2.097694 -1.4015878 3.2718874 -388.65623 0 630900 -388.65625 -388.65625 -1.5394738 -3.7221612 -0.4872424 -0.40901768 -388.65625 0 631000 -388.65625 -388.65625 0.58353343 -0.30998242 0.2596725 1.8009102 -388.65625 0 631100 -388.65625 -388.65625 0.78493361 1.0642401 0.7338491 0.55671164 -388.65625 0 631200 -388.65625 -388.65625 0.63607771 0.33054632 0.50884967 1.0688371 -388.65625 0 631300 -388.65625 -388.65625 0.50118718 0.29141097 0.45460897 0.75754159 -388.65625 0 631400 -388.65625 -388.65625 -0.027875276 -0.061878399 -0.048100609 0.026353179 -388.65625 0 631500 -388.65625 -388.65625 0.0023110362 0.0081025101 0.0017739614 -0.0029433631 -388.65625 0 631594 -388.65625 -388.65625 0.00018564268 0.0009209853 0.00011485881 -0.00047891607 -388.65625 0 Loop time of 0.526864 on 1 procs for 931 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652647329 -388.656253293 -388.656253293 Force two-norm initial, final = 0.50676 1.98769e-06 Force max component initial, final = 0.357671 1.0994e-06 Final line search alpha, max atom move = 1 1.0994e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41907 | 0.41907 | 0.41907 | 0.0 | 79.54 Neigh | 0.039001 | 0.039001 | 0.039001 | 0.0 | 7.40 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 3.53 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.13 Other | | 0.04942 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631594 -388.63905 -388.63905 231.20574 391.20348 25.353367 277.06036 -388.63905 0 631600 -388.64025 -388.64025 -196.74289 -54.27977 -414.50893 -121.43997 -388.64025 0 631700 -388.64176 -388.64176 4.2623678 2.7930173 6.2990964 3.6949897 -388.64176 0 631800 -388.64182 -388.64182 0.1325974 0.69742225 -0.31850017 0.018870134 -388.64182 0 631900 -388.64182 -388.64182 -0.058850684 -0.62665636 0.11013225 0.33997206 -388.64182 0 632000 -388.64182 -388.64182 -0.0020428092 -0.033825093 0.023215584 0.0044810822 -388.64182 0 632041 -388.64182 -388.64182 0.00011076071 0.00093871684 0.0002712592 -0.00087769391 -388.64182 0 Loop time of 0.258282 on 1 procs for 447 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 = -388.639048556 -388.641818287 -388.641818287 Force two-norm initial, final = 0.582387 2.82804e-06 Force max component initial, final = 0.467086 1.1211e-06 Final line search alpha, max atom move = 1 1.1211e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20216 | 0.20216 | 0.20216 | 0.0 | 78.27 Neigh | 0.022257 | 0.022257 | 0.022257 | 0.0 | 8.62 Comm | 0.0092494 | 0.0092494 | 0.0092494 | 0.0 | 3.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.13 Other | | 0.02423 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 632041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632041 -388.6366 -388.6366 103.81522 70.533318 16.926152 223.9862 -388.6366 0 632100 -388.63731 -388.63731 -4.2093175 -5.9268802 -3.1269484 -3.5741239 -388.63731 0 632200 -388.63736 -388.63736 0.011925443 -0.12556182 -0.18379451 0.34513266 -388.63736 0 632300 -388.63736 -388.63736 -0.15068614 -0.016263461 -0.3833064 -0.05248856 -388.63736 0 632400 -388.63736 -388.63736 0.21734168 0.22095881 0.22210803 0.20895819 -388.63736 0 632500 -388.63736 -388.63736 -0.043926756 -0.059017467 -0.046807066 -0.025955734 -388.63736 0 632600 -388.63736 -388.63736 -0.060789411 -0.083880385 -0.084290309 -0.014197539 -388.63736 0 632700 -388.63736 -388.63736 -0.033661348 -0.037415051 -0.010014775 -0.053554219 -388.63736 0 632743 -388.63736 -388.63736 0.0072002269 0.014235105 0.010936733 -0.0035711581 -388.63736 0 Loop time of 0.385277 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636596886 -388.63736398 -388.63736398 Force two-norm initial, final = 0.285115 2.56964e-05 Force max component initial, final = 0.26759 1.70111e-05 Final line search alpha, max atom move = 1 1.70111e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31939 | 0.31939 | 0.31939 | 0.0 | 82.90 Neigh | 0.013748 | 0.013748 | 0.013748 | 0.0 | 3.57 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 3.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.13 Other | | 0.03832 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 48 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 : 632743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632743 -388.63739 -388.63739 36.123907 -0.44922056 -5.3702735 114.19121 -388.63739 0 632800 -388.63748 -388.63748 6.1380852 1.0816737 15.110374 2.2222074 -388.63748 0 632900 -388.63749 -388.63749 1.7176529 2.4758429 1.7734308 0.90368482 -388.63749 0 633000 -388.63749 -388.63749 0.47509007 0.39293855 0.48931387 0.54301779 -388.63749 0 633100 -388.6375 -388.6375 0.16935991 0.17451186 0.16859476 0.16497309 -388.6375 0 633200 -388.6375 -388.6375 -0.015593508 -0.017458022 -0.017965083 -0.011357418 -388.6375 0 633271 -388.6375 -388.6375 -0.00023710859 -0.00041339265 -0.00035540241 5.7469283e-05 -388.6375 0 Loop time of 0.286332 on 1 procs for 528 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 = -388.637387168 -388.637495149 -388.637495149 Force two-norm initial, final = 0.137161 2.62641e-06 Force max component initial, final = 0.136461 8.24059e-07 Final line search alpha, max atom move = 1 8.24059e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2382 | 0.2382 | 0.2382 | 0.0 | 83.19 Neigh | 0.0096188 | 0.0096188 | 0.0096188 | 0.0 | 3.36 Comm | 0.0096903 | 0.0096903 | 0.0096903 | 0.0 | 3.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.13 Other | | 0.0284 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633271 -388.64136 -388.64136 -22.392849 -64.89599 -19.291443 17.008886 -388.64136 0 633300 -388.64153 -388.64153 -6.0279523 -13.482936 -3.2340976 -1.3668237 -388.64153 0 633400 -388.64158 -388.64158 -9.7395059 -9.1055116 -4.5720998 -15.540906 -388.64158 0 633500 -388.64159 -388.64159 -0.68727897 -0.31065647 1.5262265 -3.2774069 -388.64159 0 633600 -388.64159 -388.64159 0.90490108 1.8819831 0.52062166 0.31209847 -388.64159 0 633700 -388.64159 -388.64159 -0.031158519 -0.16179206 0.02706897 0.041247533 -388.64159 0 633800 -388.64159 -388.64159 0.00015738351 0.0020174249 0.0016562734 -0.0032015478 -388.64159 0 633847 -388.64159 -388.64159 -0.00031805968 -0.00072591228 -0.0019797615 0.0017514947 -388.64159 0 Loop time of 0.331461 on 1 procs for 576 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 = -388.641359226 -388.641588646 -388.641588646 Force two-norm initial, final = 0.0921073 3.35328e-06 Force max component initial, final = 0.0775606 2.36551e-06 Final line search alpha, max atom move = 1 2.36551e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26094 | 0.26094 | 0.26094 | 0.0 | 78.72 Neigh | 0.027743 | 0.027743 | 0.027743 | 0.0 | 8.37 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 3.53 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.12 Other | | 0.03061 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 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 : 633847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633847 -388.65511 -388.65511 -216.47594 -367.92671 -33.168387 -248.33272 -388.65511 0 633900 -388.65962 -388.65962 -5.9756672 -2.2410832 -3.5031853 -12.182733 -388.65962 0 634000 -388.66101 -388.66101 10.447309 19.186755 5.3100139 6.845158 -388.66101 0 634100 -388.66108 -388.66108 0.0017585884 -1.3393593 0.50903606 0.83559899 -388.66108 0 634200 -388.66108 -388.66108 1.3902522 1.1920064 1.4804393 1.4983109 -388.66108 0 634300 -388.66108 -388.66108 -0.086856946 -0.1051876 -0.078571228 -0.076812013 -388.66108 0 634400 -388.66108 -388.66108 -0.0024302103 -0.0089330105 -0.0015617769 0.0032041563 -388.66108 0 634500 -388.66108 -388.66108 0.0032939915 0.0069397828 -0.022968879 0.02591107 -388.66108 0 634582 -388.66108 -388.66108 0.0014151304 -0.0014978815 0.01341726 -0.0076739876 -388.66108 0 Loop time of 0.423399 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655106064 -388.661082319 -388.661082319 Force two-norm initial, final = 0.541836 2.19733e-05 Force max component initial, final = 0.439633 1.6006e-05 Final line search alpha, max atom move = 1 1.6006e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33332 | 0.33332 | 0.33332 | 0.0 | 78.72 Neigh | 0.035155 | 0.035155 | 0.035155 | 0.0 | 8.30 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 3.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.13 Other | | 0.03935 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634582 -388.69592 -388.69592 -185.51737 -225.35899 -38.0227 -293.17042 -388.69592 0 634600 -388.69879 -388.69879 -29.083028 -16.729381 -51.937846 -18.581858 -388.69879 0 634700 -388.70019 -388.70019 0.82681912 9.5223833 -6.6412369 -0.40068912 -388.70019 0 634800 -388.70026 -388.70026 -0.19634286 -0.75206839 0.14535455 0.01768525 -388.70026 0 634900 -388.70026 -388.70026 -0.27537456 -0.40793383 -0.21233325 -0.20585661 -388.70026 0 635000 -388.70026 -388.70026 -0.05576088 -0.073364137 -0.0034311982 -0.090487306 -388.70026 0 635100 -388.70026 -388.70026 -0.028333434 0.002319462 -0.064599617 -0.022720147 -388.70026 0 635200 -388.70026 -388.70026 -0.030752087 -0.014807775 -0.047858558 -0.02958993 -388.70026 0 635300 -388.70026 -388.70026 0.0011346937 0.025905326 -0.011409508 -0.011091737 -388.70026 0 635400 -388.70026 -388.70026 0.0068055744 0.0085372428 0.011369775 0.00050970568 -388.70026 0 635500 -388.70026 -388.70026 -5.3361218e-06 0.00027111405 -0.0005325667 0.00024544428 -388.70026 0 635600 -388.70026 -388.70026 -4.9460491e-05 -5.2592069e-05 -5.4720701e-05 -4.1068703e-05 -388.70026 0 635700 -388.70026 -388.70026 -3.1233775e-08 1.9344389e-07 -8.8126001e-08 -1.9901921e-07 -388.70026 0 635797 -388.70026 -388.70026 -9.9570262e-09 -2.1325054e-08 -8.1378185e-09 -4.0820586e-10 -388.70026 0 Loop time of 0.66113 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695923529 -388.700258823 -388.700258823 Force two-norm initial, final = 0.46191 4.89225e-11 Force max component initial, final = 0.349881 2.54346e-11 Final line search alpha, max atom move = 1 2.54346e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54885 | 0.54885 | 0.54885 | 0.0 | 83.02 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 3.75 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.35 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.13 Other | | 0.06432 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 635797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635797 -388.75185 -388.75185 -179.57746 -141.97307 -41.691514 -355.0678 -388.75185 0 635800 -388.75208 -388.75208 245.52528 204.08036 86.911626 445.58386 -388.75208 0 635900 -388.75615 -388.75615 -23.674256 -25.489822 -30.652925 -14.88002 -388.75615 0 636000 -388.75619 -388.75619 -1.7349107 -0.56428948 -2.9237547 -1.7166879 -388.75619 0 636100 -388.7562 -388.7562 -0.23221394 -0.11750347 -0.34707571 -0.23206264 -388.7562 0 636200 -388.7562 -388.7562 -0.02877192 -0.061588071 -0.018634097 -0.0060935924 -388.7562 0 636300 -388.7562 -388.7562 0.020879882 0.019743478 0.022034216 0.020861952 -388.7562 0 636400 -388.7562 -388.7562 1.4282636e-05 1.1013363e-05 1.2661337e-05 1.9173207e-05 -388.7562 0 636500 -388.7562 -388.7562 1.0715534e-06 7.4578663e-06 -4.4135307e-06 1.7032472e-07 -388.7562 0 636600 -388.7562 -388.7562 -8.1661416e-08 2.1870998e-07 1.2940867e-07 -5.9310289e-07 -388.7562 0 636699 -388.7562 -388.7562 6.9139558e-09 2.9130856e-08 9.6810058e-10 -9.3570889e-09 -388.7562 0 Loop time of 0.510956 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 = -388.751850143 -388.756195649 -388.756195649 Force two-norm initial, final = 0.484961 4.3657e-11 Force max component initial, final = 0.423453 3.4723e-11 Final line search alpha, max atom move = 1 3.4723e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41381 | 0.41381 | 0.41381 | 0.0 | 80.99 Neigh | 0.030892 | 0.030892 | 0.030892 | 0.0 | 6.05 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.04797 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636699 -388.82207 -388.82207 -197.39879 -132.55189 -35.134492 -424.50999 -388.82207 0 636700 -388.82216 -388.82216 101.79149 143.04381 196.957 -34.62635 -388.82216 0 636800 -388.82685 -388.82685 -2.2884146 -6.8795139 2.0853125 -2.0710424 -388.82685 0 636900 -388.827 -388.827 0.247537 0.31072763 0.18750237 0.24438101 -388.827 0 637000 -388.827 -388.827 0.50805236 0.96079285 0.113966 0.44939823 -388.827 0 637100 -388.827 -388.827 0.00097910094 -0.078166382 0.054547882 0.026555802 -388.827 0 637200 -388.827 -388.827 0.00073834441 0.00064864447 0.0015390741 2.7314697e-05 -388.827 0 637300 -388.827 -388.827 0.00011893597 8.5926174e-06 0.00014103391 0.00020718138 -388.827 0 637400 -388.827 -388.827 4.9936609e-05 6.7637153e-05 3.3616649e-05 4.8556025e-05 -388.827 0 637500 -388.827 -388.827 -1.6201121e-08 -2.5332563e-08 1.53549e-08 -3.86257e-08 -388.827 0 637600 -388.827 -388.827 -1.1343899e-08 -2.3427285e-08 -1.0600948e-08 -3.4656678e-12 -388.827 0 637700 -388.827 -388.827 8.1891229e-09 -1.8712611e-09 1.3444426e-08 1.2994204e-08 -388.827 0 637800 -388.827 -388.827 1.1888498e-09 1.0294358e-09 2.3250612e-09 2.1205227e-10 -388.827 0 637900 -388.827 -388.827 8.6385409e-11 -2.4981931e-09 -1.4071077e-09 4.164457e-09 -388.827 0 637942 -388.827 -388.827 5.7886951e-09 5.5583049e-09 7.6781257e-09 4.1296547e-09 -388.827 0 Loop time of 0.676505 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.822068476 -388.827001131 -388.827001131 Force two-norm initial, final = 0.563756 1.25492e-11 Force max component initial, final = 0.505987 9.146e-12 Final line search alpha, max atom move = 1 9.146e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56879 | 0.56879 | 0.56879 | 0.0 | 84.08 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 2.75 Comm | 0.022232 | 0.022232 | 0.022232 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.13 Other | | 0.06581 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 65 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 : 637942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637942 -388.90595 -388.90595 -261.56458 -226.04757 -50.495879 -508.15029 -388.90595 0 638000 -388.91163 -388.91163 3.2552779 4.2394334 2.413865 3.1125354 -388.91163 0 638100 -388.91197 -388.91197 -1.6399629 -3.3735311 -2.1002493 0.55389166 -388.91197 0 638200 -388.91198 -388.91198 -1.2457026 -1.4915786 -2.2241964 -0.021332898 -388.91198 0 638300 -388.91198 -388.91198 0.12277407 0.16252471 0.080251029 0.12554649 -388.91198 0 638400 -388.91198 -388.91198 -0.075651037 -0.052973642 -0.12490974 -0.049069732 -388.91198 0 638500 -388.91198 -388.91198 -0.21517387 -0.25017636 -0.2948305 -0.10051475 -388.91198 0 638600 -388.91198 -388.91198 -0.069364257 -0.068638954 -0.0067468044 -0.13270701 -388.91198 0 638700 -388.91198 -388.91198 -0.19879023 -0.18126218 -0.22396872 -0.19113979 -388.91198 0 638800 -388.91198 -388.91198 9.1313138e-05 0.00034125901 -0.00029597447 0.00022865488 -388.91198 0 638872 -388.91198 -388.91198 0.0006862961 0.00094643302 -0.00028104173 0.001393497 -388.91198 0 Loop time of 0.513292 on 1 procs for 930 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 = -388.905948525 -388.911978644 -388.911978644 Force two-norm initial, final = 0.701488 2.06461e-06 Force max component initial, final = 0.605358 1.66001e-06 Final line search alpha, max atom move = 1 1.66001e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42619 | 0.42619 | 0.42619 | 0.0 | 83.03 Neigh | 0.019177 | 0.019177 | 0.019177 | 0.0 | 3.74 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.37 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.14 Other | | 0.04983 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638872 -389.00485 -389.00485 -376.38111 -297.65973 -123.50174 -707.98186 -389.00485 0 638900 -389.01318 -389.01318 -18.177946 11.15669 -31.470981 -34.219546 -389.01318 0 639000 -389.01456 -389.01456 -17.328435 -16.387271 -17.84542 -17.752615 -389.01456 0 639100 -389.0146 -389.0146 0.59645888 0.38669976 0.36454934 1.0381275 -389.0146 0 639200 -389.01461 -389.01461 0.95905746 -0.66573948 2.2901259 1.252786 -389.01461 0 639300 -389.01461 -389.01461 -0.020338331 -0.025785055 -0.033041289 -0.0021886506 -389.01461 0 639400 -389.01461 -389.01461 0.00038562252 0.0025799957 -0.0016926752 0.00026954699 -389.01461 0 639500 -389.01461 -389.01461 5.5366832e-06 0.00015324079 0.0001750066 -0.00031163734 -389.01461 0 639600 -389.01461 -389.01461 -5.4602588e-07 -2.1248422e-06 -2.6326375e-06 3.119402e-06 -389.01461 0 639700 -389.01461 -389.01461 -8.1399249e-08 -8.3795801e-08 -9.3873535e-08 -6.652841e-08 -389.01461 0 639800 -389.01461 -389.01461 -1.6556605e-08 -2.8226719e-08 -1.5734302e-08 -5.7087922e-09 -389.01461 0 639846 -389.01461 -389.01461 -4.4331004e-10 -1.6838459e-09 -7.8777966e-10 1.1416954e-09 -389.01461 0 Loop time of 0.55742 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00484963 -389.014605447 -389.014605447 Force two-norm initial, final = 0.963209 3.41152e-12 Force max component initial, final = 0.842914 2.00321e-12 Final line search alpha, max atom move = 1 2.00321e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44972 | 0.44972 | 0.44972 | 0.0 | 80.68 Neigh | 0.034845 | 0.034845 | 0.034845 | 0.0 | 6.25 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 3.44 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.14 Other | | 0.05277 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 119 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 : 639846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639846 -389.12177 -389.12177 -388.99682 -219.98326 -112.82178 -834.18542 -389.12177 0 639900 -389.13092 -389.13092 -7.9327157 -2.5742204 -11.085991 -10.137936 -389.13092 0 640000 -389.13153 -389.13153 -20.652525 -3.0943614 -12.938369 -45.924844 -389.13153 0 640100 -389.13155 -389.13155 -0.21569792 -0.19442325 -0.19163043 -0.26104009 -389.13155 0 640200 -389.13155 -389.13155 -0.29385371 -0.30424145 -0.22570816 -0.35161153 -389.13155 0 640300 -389.13155 -389.13155 -0.039574816 -0.040106274 -0.042021122 -0.036597053 -389.13155 0 640400 -389.13155 -389.13155 -0.051156169 -0.055843208 -0.12309706 0.025471766 -389.13155 0 640500 -389.13155 -389.13155 -0.16876795 -0.00031420842 -0.21181408 -0.29417557 -389.13155 0 640548 -389.13155 -389.13155 -0.028668571 -0.0073873896 -0.027243578 -0.051374745 -389.13155 0 Loop time of 0.410546 on 1 procs for 702 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 = -389.121766332 -389.131546551 -389.131546551 Force two-norm initial, final = 1.0752 0.000109708 Force max component initial, final = 0.992329 6.11277e-05 Final line search alpha, max atom move = 1 6.11277e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32701 | 0.32701 | 0.32701 | 0.0 | 79.65 Neigh | 0.030732 | 0.030732 | 0.030732 | 0.0 | 7.49 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 3.47 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.13 Other | | 0.03795 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640548 -389.2398 -389.2398 -316.81957 -147.32195 -74.056783 -729.07999 -389.2398 0 640600 -389.24712 -389.24712 -3.9638121 33.884616 -39.734313 -6.0417386 -389.24712 0 640700 -389.2474 -389.2474 -0.57431141 -0.91788205 -0.95144801 0.14639582 -389.2474 0 640800 -389.24742 -389.24742 -0.6402468 -0.65194466 -0.2085332 -1.0602625 -389.24742 0 640900 -389.24742 -389.24742 -0.35218771 -1.1091115 -0.98049665 1.033045 -389.24742 0 641000 -389.24742 -389.24742 -0.0063598431 -0.038349559 -0.041393893 0.060663923 -389.24742 0 641100 -389.24742 -389.24742 0.00055401227 0.00049896104 0.00044643757 0.0007166382 -389.24742 0 641200 -389.24742 -389.24742 -6.1136851e-05 -0.00010156224 -6.4854144e-05 -1.6994166e-05 -389.24742 0 641300 -389.24742 -389.24742 1.2659745e-06 1.2750549e-06 1.2941697e-06 1.2286988e-06 -389.24742 0 641400 -389.24742 -389.24742 4.7654195e-08 8.9715024e-09 -8.3095286e-08 2.1708637e-07 -389.24742 0 641500 -389.24742 -389.24742 5.6078098e-10 -8.1465715e-13 6.1529682e-10 1.0678608e-09 -389.24742 0 641561 -389.24742 -389.24742 1.1396061e-09 2.1381071e-09 6.7660342e-10 6.041077e-10 -389.24742 0 Loop time of 0.573821 on 1 procs for 1013 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23980373 -389.247422225 -389.247422225 Force two-norm initial, final = 0.933263 3.29339e-12 Force max component initial, final = 0.86671 2.54013e-12 Final line search alpha, max atom move = 1 2.54013e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47289 | 0.47289 | 0.47289 | 0.0 | 82.41 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 4.75 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 3.31 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.13 Other | | 0.05388 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641561 -389.34493 -389.34493 -270.56059 -100.60665 -128.72813 -582.34697 -389.34493 0 641600 -389.35026 -389.35026 37.023316 33.444387 25.491645 52.133917 -389.35026 0 641700 -389.35055 -389.35055 0.29954652 -3.8573992 3.7328778 1.023161 -389.35055 0 641800 -389.35056 -389.35056 0.54715304 0.5587481 0.62958507 0.45312594 -389.35056 0 641900 -389.35056 -389.35056 -0.033866561 -0.0095766989 -0.0036266239 -0.088396359 -389.35056 0 642000 -389.35056 -389.35056 -0.00013160124 -0.00021239727 -0.00021209157 2.9685117e-05 -389.35056 0 642100 -389.35056 -389.35056 -3.7111908e-07 1.8037225e-05 -2.1606451e-05 2.4558689e-06 -389.35056 0 642200 -389.35056 -389.35056 -5.4179375e-07 -5.91896e-07 -5.1297897e-07 -5.2050629e-07 -389.35056 0 642300 -389.35056 -389.35056 3.2358485e-11 1.4608728e-09 2.754831e-10 -1.6392804e-09 -389.35056 0 642400 -389.35056 -389.35056 1.7115392e-09 -1.8985207e-09 -1.1102517e-09 8.1433899e-09 -389.35056 0 642465 -389.35056 -389.35056 -5.5343335e-09 -2.7454484e-09 -9.2212466e-09 -4.6363056e-09 -389.35056 0 Loop time of 0.509739 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344932579 -389.35055948 -389.35055948 Force two-norm initial, final = 0.763344 1.61248e-11 Force max component initial, final = 0.691945 1.09531e-11 Final line search alpha, max atom move = 1 1.09531e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42018 | 0.42018 | 0.42018 | 0.0 | 82.43 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 4.72 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 3.33 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.04781 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 86 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 : 642465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642465 -389.42913 -389.42913 -181.42255 -41.584135 -89.934743 -412.74877 -389.42913 0 642500 -389.43239 -389.43239 62.891419 53.338562 74.730839 60.604857 -389.43239 0 642600 -389.43255 -389.43255 0.23374171 0.59676925 0.10246239 0.0019934869 -389.43255 0 642700 -389.43255 -389.43255 0.19402034 0.26369588 0.091386481 0.22697864 -389.43255 0 642800 -389.43255 -389.43255 0.090379466 0.15772215 0.29565682 -0.18224057 -389.43255 0 642900 -389.43255 -389.43255 0.023836186 0.038855709 0.023872422 0.0087804263 -389.43255 0 643000 -389.43255 -389.43255 -0.014575236 0.003636144 -0.021083375 -0.026278476 -389.43255 0 643100 -389.43255 -389.43255 0.00014084397 0.00021358332 -3.0844583e-05 0.00023979317 -389.43255 0 643200 -389.43255 -389.43255 2.3209352e-06 1.6709691e-06 2.6941296e-06 2.5977069e-06 -389.43255 0 643300 -389.43255 -389.43255 -1.1557428e-09 -1.2277412e-09 1.1871584e-09 -3.4266455e-09 -389.43255 0 643317 -389.43255 -389.43255 4.2064649e-11 -2.0992211e-09 -1.7625223e-09 3.9879373e-09 -389.43255 0 Loop time of 0.471725 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 = -389.429125588 -389.432547957 -389.432547957 Force two-norm initial, final = 0.543777 1.82775e-11 Force max component initial, final = 0.49023 4.82474e-12 Final line search alpha, max atom move = 1 4.82474e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39799 | 0.39799 | 0.39799 | 0.0 | 84.37 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.61 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.13 Other | | 0.0455 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 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 : 643317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643317 -389.48679 -389.48679 -144.83049 -41.08785 -144.19493 -249.2087 -389.48679 0 643400 -389.48841 -389.48841 -0.48247782 -0.20659627 0.037832912 -1.2786701 -389.48841 0 643500 -389.48842 -389.48842 -1.1468546 0.12056754 -1.6988771 -1.8622542 -389.48842 0 643600 -389.48842 -389.48842 -0.36714412 -0.19933856 -0.45608202 -0.44601178 -389.48842 0 643700 -389.48842 -389.48842 -0.010231178 -0.047779096 0.076756914 -0.059671353 -389.48842 0 643800 -389.48842 -389.48842 0.0094881681 0.027502842 -0.037230788 0.038192449 -389.48842 0 643900 -389.48842 -389.48842 0.00054027586 0.00039039874 0.00018104618 0.0010493827 -389.48842 0 644000 -389.48842 -389.48842 7.6136272e-05 8.4046757e-05 8.0488289e-05 6.3873772e-05 -389.48842 0 644100 -389.48842 -389.48842 9.135314e-08 1.3974162e-07 4.5430862e-08 8.888694e-08 -389.48842 0 644120 -389.48842 -389.48842 2.5591992e-07 2.1868272e-07 4.9495182e-07 5.4125227e-08 -389.48842 0 Loop time of 0.43724 on 1 procs for 803 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 = -389.486791896 -389.488416916 -389.488416916 Force two-norm initial, final = 0.374293 6.46755e-10 Force max component initial, final = 0.295906 5.87653e-10 Final line search alpha, max atom move = 1 5.87653e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37304 | 0.37304 | 0.37304 | 0.0 | 85.32 Neigh | 0.0073152 | 0.0073152 | 0.0073152 | 0.0 | 1.67 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.19 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.04228 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 644120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644120 -389.51338 -389.51338 -67.729719 42.375801 -70.898998 -174.66596 -389.51338 0 644200 -389.5137 -389.5137 -1.9418559 -2.3099153 -4.522402 1.0067496 -389.5137 0 644300 -389.5137 -389.5137 -0.65274224 -1.1073417 -0.87035199 0.019466959 -389.5137 0 644400 -389.5137 -389.5137 -1.5608025 -0.63248383 -1.000353 -3.0495708 -389.5137 0 644500 -389.5137 -389.5137 -4.5304727 -5.3059956 -3.9695575 -4.3158648 -389.5137 0 644600 -389.5137 -389.5137 0.031023821 0.023850615 0.028873456 0.040347393 -389.5137 0 644700 -389.5137 -389.5137 0.0099705088 0.022136097 0.0028008488 0.004974581 -389.5137 0 644800 -389.5137 -389.5137 0.00047959335 -0.0019559633 0.0006365646 0.0027581787 -389.5137 0 644900 -389.5137 -389.5137 -8.1396242e-06 -0.00010668611 7.1691788e-05 1.0575448e-05 -389.5137 0 644953 -389.5137 -389.5137 -3.6950611e-07 -3.5481237e-06 -5.4438974e-06 7.8835028e-06 -389.5137 0 Loop time of 0.451981 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513381825 -389.513702633 -389.513702633 Force two-norm initial, final = 0.235368 1.23313e-08 Force max component initial, final = 0.207351 9.35945e-09 Final line search alpha, max atom move = 1 9.35945e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38759 | 0.38759 | 0.38759 | 0.0 | 85.75 Neigh | 0.0050173 | 0.0050173 | 0.0050173 | 0.0 | 1.11 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 3.17 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04429 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 644953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644953 -389.50431 -389.50431 51.932947 86.062803 -4.5184933 74.254532 -389.50431 0 645000 -389.50463 -389.50463 -0.40092336 -0.44602059 1.9094387 -2.6661882 -389.50463 0 645100 -389.50464 -389.50464 -0.074284377 1.0372898 -0.22606491 -1.034078 -389.50464 0 645200 -389.50464 -389.50464 -0.44253873 -0.47887186 -1.5531144 0.70437005 -389.50464 0 645300 -389.50464 -389.50464 -0.65265437 -0.16232618 -0.82968302 -0.96595391 -389.50464 0 645400 -389.50464 -389.50464 -0.0001531434 0.0006263913 -0.00034144041 -0.00074438111 -389.50464 0 645500 -389.50464 -389.50464 1.5727447e-05 1.9217247e-05 1.0297659e-05 1.7667434e-05 -389.50464 0 645600 -389.50464 -389.50464 3.625541e-08 1.8282225e-07 -3.3931525e-09 -7.066287e-08 -389.50464 0 645700 -389.50464 -389.50464 -1.369522e-08 -1.4076171e-08 -1.0735171e-08 -1.6274318e-08 -389.50464 0 645800 -389.50464 -389.50464 9.7478536e-09 8.4538381e-09 1.0668127e-08 1.0121596e-08 -389.50464 0 645835 -389.50464 -389.50464 -2.662715e-09 -1.9848432e-09 -3.221877e-09 -2.7814248e-09 -389.50464 0 Loop time of 0.475638 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504306173 -389.504636594 -389.504636594 Force two-norm initial, final = 0.152778 5.86148e-12 Force max component initial, final = 0.102158 3.82486e-12 Final line search alpha, max atom move = 1 3.82486e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40999 | 0.40999 | 0.40999 | 0.0 | 86.20 Neigh | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.71 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.15 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.14 Other | | 0.04655 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645835 -389.46632 -389.46632 78.075492 51.252854 31.806981 151.16664 -389.46632 0 645900 -389.46727 -389.46727 1.1433308 0.42751039 1.7296336 1.2728485 -389.46727 0 646000 -389.46728 -389.46728 0.040538175 -0.0039153277 0.083206873 0.042322979 -389.46728 0 646100 -389.46728 -389.46728 -0.0029389297 -0.0047478743 -0.016871664 0.01280275 -389.46728 0 646200 -389.46728 -389.46728 0.0014425025 -0.0018430838 0.0036011944 0.002569397 -389.46728 0 646300 -389.46728 -389.46728 3.1588491e-06 -2.5463708e-05 2.46606e-05 1.0279654e-05 -389.46728 0 646400 -389.46728 -389.46728 3.3090236e-10 2.2372861e-08 -2.2100699e-09 -1.9170084e-08 -389.46728 0 646500 -389.46728 -389.46728 -8.439002e-09 -1.0227815e-08 -2.1737168e-08 6.6479771e-09 -389.46728 0 646600 -389.46728 -389.46728 2.5739448e-10 5.0071576e-10 -1.7464685e-10 4.4611451e-10 -389.46728 0 646673 -389.46728 -389.46728 5.4734845e-10 1.127253e-10 4.7664644e-10 1.0526736e-09 -389.46728 0 Loop time of 0.463809 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46632003 -389.467276285 -389.467276285 Force two-norm initial, final = 0.230251 1.92505e-12 Force max component initial, final = 0.179452 1.24964e-12 Final line search alpha, max atom move = 1 1.24964e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 84.52 Neigh | 0.010759 | 0.010759 | 0.010759 | 0.0 | 2.32 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.25 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.14 Other | | 0.04524 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 37 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 : 646673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646673 -389.4072 -389.4072 137.22125 21.158381 76.191073 314.31431 -389.4072 0 646700 -389.409 -389.409 16.071942 17.051098 16.419395 14.745333 -389.409 0 646800 -389.40909 -389.40909 0.88145293 0.99053001 11.41193 -9.7581013 -389.40909 0 646900 -389.40909 -389.40909 0.3388337 0.19816546 0.5599171 0.25841855 -389.40909 0 647000 -389.40909 -389.40909 0.1511918 -0.20461209 0.31595113 0.34223635 -389.40909 0 647100 -389.40909 -389.40909 0.00028475847 -0.00080455538 0.00094457606 0.00071425473 -389.40909 0 647200 -389.40909 -389.40909 -1.1534201e-05 -6.373295e-05 4.7132881e-05 -1.8002534e-05 -389.40909 0 647300 -389.40909 -389.40909 1.539122e-05 4.2894402e-05 -1.6038582e-05 1.931784e-05 -389.40909 0 647400 -389.40909 -389.40909 1.8523159e-07 -8.3011283e-07 5.6499089e-07 8.2081672e-07 -389.40909 0 647500 -389.40909 -389.40909 6.6483865e-09 6.6863484e-09 8.4097072e-09 4.8491039e-09 -389.40909 0 647600 -389.40909 -389.40909 3.7732897e-09 2.3467203e-09 1.3286719e-08 -4.3135707e-09 -389.40909 0 647700 -389.40909 -389.40909 -4.2817702e-09 4.6423472e-09 -8.887256e-09 -8.6004018e-09 -389.40909 0 647716 -389.40909 -389.40909 -9.6178743e-10 -1.3084122e-09 -2.4789134e-09 9.0196332e-10 -389.40909 0 Loop time of 0.575186 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407195129 -389.409094824 -389.409094824 Force two-norm initial, final = 0.419456 4.62739e-12 Force max component initial, final = 0.373167 2.94357e-12 Final line search alpha, max atom move = 1 2.94357e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48682 | 0.48682 | 0.48682 | 0.0 | 84.64 Neigh | 0.012832 | 0.012832 | 0.012832 | 0.0 | 2.23 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05589 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 647716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647716 -389.33631 -389.33631 171.49657 0.12220264 100.11703 414.25048 -389.33631 0 647800 -389.33893 -389.33893 -3.5345095 -1.8216494 -7.1410462 -1.640833 -389.33893 0 647900 -389.33894 -389.33894 -0.62162702 -0.31431367 -0.5596541 -0.99091329 -389.33894 0 648000 -389.33894 -389.33894 -0.35073968 -0.44668782 -0.30639743 -0.29913378 -389.33894 0 648100 -389.33894 -389.33894 -0.65329457 -0.51046372 -0.69940342 -0.75001657 -389.33894 0 648200 -389.33894 -389.33894 -0.0058263916 0.0062203094 -0.003717498 -0.019981986 -389.33894 0 648300 -389.33894 -389.33894 -0.00022959216 -0.00023080433 -0.00029303796 -0.00016493418 -389.33894 0 648400 -389.33894 -389.33894 -4.1690699e-05 -0.00013889634 -4.2071536e-05 5.5895778e-05 -389.33894 0 648500 -389.33894 -389.33894 6.8058595e-07 2.0720715e-06 -1.6882554e-06 1.6579417e-06 -389.33894 0 648544 -389.33894 -389.33894 2.9972979e-08 -4.0962451e-08 6.9800211e-08 6.1081177e-08 -389.33894 0 Loop time of 0.473809 on 1 procs for 828 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336312894 -389.338941931 -389.338941931 Force two-norm initial, final = 0.540306 4.84147e-10 Force max component initial, final = 0.491909 1.09769e-10 Final line search alpha, max atom move = 1 1.09769e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38824 | 0.38824 | 0.38824 | 0.0 | 81.94 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 5.06 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 3.38 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04487 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 82 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 : 648544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648544 -389.26353 -389.26353 166.83611 -20.078653 92.107733 428.47925 -389.26353 0 648600 -389.26601 -389.26601 -8.5557871 3.2732028 -3.1916893 -25.748875 -389.26601 0 648700 -389.26609 -389.26609 0.046572069 -0.67606703 0.76897564 0.046807591 -389.26609 0 648800 -389.26609 -389.26609 0.35502759 0.25301686 0.16359603 0.64846987 -389.26609 0 648900 -389.2661 -389.2661 7.2462561 8.1104772 6.6686266 6.9596646 -389.2661 0 649000 -389.2661 -389.2661 0.00066590156 0.0029399096 0.012946706 -0.013888911 -389.2661 0 649100 -389.2661 -389.2661 5.9442112e-05 2.8667793e-05 9.9905033e-05 4.975351e-05 -389.2661 0 649200 -389.2661 -389.2661 9.2667262e-06 -1.6254382e-05 4.050339e-05 3.5511702e-06 -389.2661 0 649300 -389.2661 -389.2661 -7.9530139e-09 -4.6250219e-08 4.3264747e-08 -2.087357e-08 -389.2661 0 649400 -389.2661 -389.2661 2.2317815e-09 -2.6887424e-09 -7.2531096e-09 1.6637196e-08 -389.2661 0 649454 -389.2661 -389.2661 -3.3183787e-12 2.2158253e-09 -6.6336425e-11 -2.159444e-09 -389.2661 0 Loop time of 0.516884 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263532867 -389.266096029 -389.266096029 Force two-norm initial, final = 0.552458 5.1302e-12 Force max component initial, final = 0.508933 2.63283e-12 Final line search alpha, max atom move = 1 2.63283e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42297 | 0.42297 | 0.42297 | 0.0 | 81.83 Neigh | 0.027634 | 0.027634 | 0.027634 | 0.0 | 5.35 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.35 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.04824 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 97 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 : 649454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649454 -389.19563 -389.19563 152.68764 -10.165459 75.976289 392.2521 -389.19563 0 649500 -389.19763 -389.19763 -54.860715 -70.451687 -51.152262 -42.978195 -389.19763 0 649600 -389.19769 -389.19769 1.8098322 3.7453409 -1.793058 3.4772136 -389.19769 0 649700 -389.19769 -389.19769 -0.56134621 -0.6673293 -0.69428315 -0.32242617 -389.19769 0 649800 -389.19769 -389.19769 0.053452501 0.30849397 0.46429106 -0.61242753 -389.19769 0 649900 -389.19769 -389.19769 -0.00080417393 0.016184548 -0.023390299 0.0047932294 -389.19769 0 650000 -389.19769 -389.19769 -2.7740082e-06 2.819813e-06 4.4814279e-06 -1.5623265e-05 -389.19769 0 650100 -389.19769 -389.19769 -7.8278466e-08 2.4697844e-06 -2.1416862e-06 -5.629336e-07 -389.19769 0 650200 -389.19769 -389.19769 -1.9061018e-07 -1.6573078e-07 -2.5138232e-07 -1.5471744e-07 -389.19769 0 650300 -389.19769 -389.19769 -2.0146742e-08 -3.3178089e-08 -4.1406251e-10 -2.6848076e-08 -389.19769 0 650325 -389.19769 -389.19769 -5.0834973e-09 -3.0830496e-09 -8.7649733e-09 -3.402469e-09 -389.19769 0 Loop time of 0.492599 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195629995 -389.197693862 -389.197693862 Force two-norm initial, final = 0.501691 1.26267e-11 Force max component initial, final = 0.466021 1.04163e-11 Final line search alpha, max atom move = 1 1.04163e-11 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40723 | 0.40723 | 0.40723 | 0.0 | 82.67 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 4.38 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.33 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04665 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 76 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 : 650325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650325 -389.13785 -389.13785 141.97394 26.673217 57.383196 341.8654 -389.13785 0 650400 -389.13936 -389.13936 -1.0904256 -2.478641 0.31781068 -1.1104463 -389.13936 0 650500 -389.13938 -389.13938 -1.4765233 -0.93692426 -3.3174248 -0.17522087 -389.13938 0 650600 -389.13938 -389.13938 0.107403 0.12062425 0.24058983 -0.039005085 -389.13938 0 650700 -389.13938 -389.13938 0.14068546 -0.060507045 0.4009483 0.081615132 -389.13938 0 650800 -389.13938 -389.13938 0.0025457143 0.0021761971 -0.0061506053 0.011611551 -389.13938 0 650900 -389.13938 -389.13938 0.018829641 0.010609611 0.029068788 0.016810523 -389.13938 0 651000 -389.13938 -389.13938 0.005153979 0.0097148089 0.0020949354 0.0036521926 -389.13938 0 651090 -389.13938 -389.13938 -9.2714586e-05 -9.1819324e-05 -0.00010241201 -8.3912425e-05 -389.13938 0 Loop time of 0.420649 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137848182 -389.139382695 -389.139382695 Force two-norm initial, final = 0.435001 1.96586e-07 Force max component initial, final = 0.406255 1.21739e-07 Final line search alpha, max atom move = 1 1.21739e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35545 | 0.35545 | 0.35545 | 0.0 | 84.50 Neigh | 0.010631 | 0.010631 | 0.010631 | 0.0 | 2.53 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 3.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.13 Other | | 0.04043 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 37 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 : 651090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651090 -389.09365 -389.09365 93.674249 -21.632362 25.31591 277.3392 -389.09365 0 651100 -389.0944 -389.0944 -32.221768 7.6214864 0.80246999 -105.08926 -389.0944 0 651200 -389.09458 -389.09458 -0.094190243 0.81888493 -1.2964301 0.19497449 -389.09458 0 651300 -389.09458 -389.09458 -0.26988525 0.35050731 -0.57009168 -0.59007137 -389.09458 0 651400 -389.09458 -389.09458 0.011731379 -0.18224428 -0.47178066 0.68921908 -389.09458 0 651500 -389.09458 -389.09458 0.13336336 0.14432564 0.11579878 0.13996565 -389.09458 0 651600 -389.09458 -389.09458 7.4370907e-05 0.00016147155 0.00014317491 -8.1533736e-05 -389.09458 0 651700 -389.09458 -389.09458 -5.5864329e-06 -0.00016278939 6.9920006e-05 7.6110088e-05 -389.09458 0 651800 -389.09458 -389.09458 -5.3477377e-08 1.1247582e-07 4.5125201e-08 -3.1803315e-07 -389.09458 0 651900 -389.09458 -389.09458 6.6833827e-09 2.8654269e-10 5.4516728e-09 1.4311933e-08 -389.09458 0 652000 -389.09458 -389.09458 1.5020426e-08 1.1814109e-08 7.7330645e-09 2.5514106e-08 -389.09458 0 652024 -389.09458 -389.09458 8.1919301e-11 6.4936826e-10 -8.165713e-11 -3.2195323e-10 -389.09458 0 Loop time of 0.520863 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093649283 -389.094583333 -389.094583333 Force two-norm initial, final = 0.347655 1.84942e-12 Force max component initial, final = 0.329652 7.72011e-13 Final line search alpha, max atom move = 1 7.72011e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43545 | 0.43545 | 0.43545 | 0.0 | 83.60 Neigh | 0.018002 | 0.018002 | 0.018002 | 0.0 | 3.46 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 3.25 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.04963 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 63 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 : 652024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652024 -389.05979 -389.05979 83.672804 5.0793181 5.4615201 240.47757 -389.05979 0 652100 -389.06042 -389.06042 -16.0757 -12.398727 -12.949605 -22.878769 -389.06042 0 652200 -389.06043 -389.06043 0.36360869 1.8021938 0.35849455 -1.0698623 -389.06043 0 652300 -389.06043 -389.06043 -0.10252828 -0.020867578 -0.17211915 -0.11459813 -389.06043 0 652400 -389.06043 -389.06043 0.0091731596 -0.028484943 0.018283343 0.037721079 -389.06043 0 652500 -389.06043 -389.06043 -0.0013632493 -0.0015293244 -0.0046679008 0.0021074773 -389.06043 0 652600 -389.06043 -389.06043 3.3341387e-07 1.3520694e-05 0.00010125173 -0.00011377218 -389.06043 0 652700 -389.06043 -389.06043 -8.9983408e-08 -9.8117841e-08 -1.1069151e-06 9.3508269e-07 -389.06043 0 652800 -389.06043 -389.06043 -4.7422088e-08 -4.7458541e-08 -7.3180857e-08 -2.1626865e-08 -389.06043 0 652900 -389.06043 -389.06043 -4.1232041e-09 -1.2922465e-08 6.8515472e-09 -6.2986949e-09 -389.06043 0 652963 -389.06043 -389.06043 4.6268962e-11 -5.908965e-09 1.5340642e-09 4.5137077e-09 -389.06043 0 Loop time of 0.530469 on 1 procs for 939 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 = -389.059785984 -389.060427731 -389.060427731 Force two-norm initial, final = 0.297212 1.11205e-11 Force max component initial, final = 0.285883 7.0257e-12 Final line search alpha, max atom move = 1 7.0257e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43657 | 0.43657 | 0.43657 | 0.0 | 82.30 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 4.86 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 3.31 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.13 Other | | 0.04979 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 90 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 : 652963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652963 -389.03855 -389.03855 147.92573 176.86035 17.502875 249.41396 -389.03855 0 653000 -389.0391 -389.0391 10.595159 -17.758855 29.604651 19.939682 -389.0391 0 653100 -389.03918 -389.03918 -0.25960119 -0.089006649 -0.42015419 -0.26964272 -389.03918 0 653200 -389.03918 -389.03918 -0.036536705 -0.0182046 -0.021544631 -0.069860885 -389.03918 0 653234 -389.03918 -389.03918 0.011615075 0.018185938 -0.005733119 0.022392406 -389.03918 0 Loop time of 0.158033 on 1 procs for 271 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 = -389.038551506 -389.039176555 -389.039176555 Force two-norm initial, final = 0.370889 7.70853e-05 Force max component initial, final = 0.29655 2.6625e-05 Final line search alpha, max atom move = 1 2.6625e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12642 | 0.12642 | 0.12642 | 0.0 | 80.00 Neigh | 0.011215 | 0.011215 | 0.011215 | 0.0 | 7.10 Comm | 0.0054379 | 0.0054379 | 0.0054379 | 0.0 | 3.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.12 Other | | 0.01473 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 653234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653234 -389.03126 -389.03126 80.366498 61.273079 8.6712422 171.15517 -389.03126 0 653300 -389.03146 -389.03146 -1.6448112 -2.0788893 -1.2814324 -1.5741119 -389.03146 0 653400 -389.03146 -389.03146 -0.18394882 0.13339744 -0.21598258 -0.46926132 -389.03146 0 653500 -389.03146 -389.03146 -0.046034696 -0.088834838 0.05921689 -0.10848614 -389.03146 0 653600 -389.03146 -389.03146 -0.00058714243 -0.0014485457 -0.0012566489 0.00094376729 -389.03146 0 653700 -389.03146 -389.03146 -1.5971746e-05 -0.0018051852 0.00073444562 0.0010228243 -389.03146 0 653800 -389.03146 -389.03146 -2.1586487e-05 -5.4756481e-05 -6.719009e-06 -3.2839712e-06 -389.03146 0 653900 -389.03146 -389.03146 1.3001347e-07 1.2500795e-07 1.7886217e-07 8.6170276e-08 -389.03146 0 653955 -389.03146 -389.03146 -2.4520602e-10 -2.6852234e-09 1.8176863e-09 1.3191906e-10 -389.03146 0 Loop time of 0.398603 on 1 procs for 721 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 = -389.031256363 -389.031463335 -389.031463335 Force two-norm initial, final = 0.218448 1.24868e-11 Force max component initial, final = 0.20355 3.19378e-12 Final line search alpha, max atom move = 1 3.19378e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33532 | 0.33532 | 0.33532 | 0.0 | 84.12 Neigh | 0.009871 | 0.009871 | 0.009871 | 0.0 | 2.48 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 3.32 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.14 Other | | 0.03954 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653955 -389.0343 -389.0343 -23.012974 -127.58892 -6.8909865 65.440982 -389.0343 0 654000 -389.03437 -389.03437 9.1846673 10.296326 14.366537 2.8911388 -389.03437 0 654100 -389.03438 -389.03438 0.99267044 1.1817309 0.62210912 1.1741713 -389.03438 0 654200 -389.03438 -389.03438 0.28611989 0.38754117 0.19759954 0.27321897 -389.03438 0 654300 -389.03438 -389.03438 0.15765306 0.13402745 0.21948204 0.11944968 -389.03438 0 654400 -389.03438 -389.03438 0.0094463833 0.0052729004 0.014570281 0.0084959689 -389.03438 0 654500 -389.03438 -389.03438 -6.3469557e-05 -0.00035684503 -0.00039815385 0.00056459022 -389.03438 0 654600 -389.03438 -389.03438 -3.7550129e-05 -3.2882603e-05 -5.1122197e-05 -2.8645588e-05 -389.03438 0 654700 -389.03438 -389.03438 1.5784411e-08 -5.3738974e-06 4.0317582e-06 1.3894925e-06 -389.03438 0 654800 -389.03438 -389.03438 -1.5037668e-07 -1.3528962e-07 -1.6764505e-07 -1.4819538e-07 -389.03438 0 654863 -389.03438 -389.03438 5.1759177e-08 5.3261792e-08 5.288289e-08 4.913285e-08 -389.03438 0 Loop time of 0.486443 on 1 procs for 908 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 = -389.034297381 -389.034375489 -389.034375489 Force two-norm initial, final = 0.173223 1.06847e-10 Force max component initial, final = 0.151759 6.33612e-11 Final line search alpha, max atom move = 1 6.33612e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41482 | 0.41482 | 0.41482 | 0.0 | 85.28 Neigh | 0.0063591 | 0.0063591 | 0.0063591 | 0.0 | 1.31 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 3.28 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.04856 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 654863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654863 -389.05108 -389.05108 -12.67734 -90.379526 4.9650843 47.382422 -389.05108 0 654900 -389.05124 -389.05124 -0.97126697 -3.2139904 4.0539526 -3.753763 -389.05124 0 655000 -389.05124 -389.05124 0.37014675 0.37977884 0.76598338 -0.035321963 -389.05124 0 655100 -389.05124 -389.05124 -0.053752154 -1.2898428 0.026253142 1.1023332 -389.05124 0 655200 -389.05124 -389.05124 0.00044859279 0.0014462298 -0.0036717869 0.0035713355 -389.05124 0 655300 -389.05124 -389.05124 2.013392e-06 0.00027495949 1.0918912e-05 -0.00027983823 -389.05124 0 655400 -389.05124 -389.05124 -5.9747074e-07 -4.7598294e-07 -7.1721656e-07 -5.9921273e-07 -389.05124 0 655491 -389.05124 -389.05124 -9.3267418e-09 -1.0255887e-08 -2.7980532e-09 -1.4926285e-08 -389.05124 0 Loop time of 0.336471 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 = -389.051080498 -389.051238386 -389.051238386 Force two-norm initial, final = 0.131561 2.58175e-11 Force max component initial, final = 0.107499 1.77515e-11 Final line search alpha, max atom move = 1 1.77515e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2874 | 0.2874 | 0.2874 | 0.0 | 85.42 Neigh | 0.0044997 | 0.0044997 | 0.0044997 | 0.0 | 1.34 Comm | 0.010796 | 0.010796 | 0.010796 | 0.0 | 3.21 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.14 Other | | 0.03322 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 655491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655491 -389.07973 -389.07973 15.967206 60.963166 7.6635022 -20.725052 -389.07973 0 655500 -389.07993 -389.07993 -34.552949 -68.764615 -9.746627 -25.147605 -389.07993 0 655600 -389.07994 -389.07994 0.069521501 -0.026197101 0.23521958 -0.00045797301 -389.07994 0 655700 -389.07994 -389.07994 0.022249173 0.036219036 0.021960521 0.0085679631 -389.07994 0 655800 -389.07994 -389.07994 0.020857244 0.025994621 0.023369252 0.013207858 -389.07994 0 655900 -389.07994 -389.07994 -0.00012072521 0.0019871875 0.0015136614 -0.0038630245 -389.07994 0 655962 -389.07994 -389.07994 -1.6201011e-07 -3.7051746e-06 -4.5320884e-06 7.7512327e-06 -389.07994 0 Loop time of 0.251295 on 1 procs for 471 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 = -389.079734876 -389.079940232 -389.079940232 Force two-norm initial, final = 0.0969707 3.96783e-08 Force max component initial, final = 0.0725093 9.21956e-09 Final line search alpha, max atom move = 1 9.21956e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21618 | 0.21618 | 0.21618 | 0.0 | 86.03 Neigh | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.67 Comm | 0.0080578 | 0.0080578 | 0.0080578 | 0.0 | 3.21 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.13 Other | | 0.02498 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14333 ave 14333 max 14333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14333 Ave neighs/atom = 123.56 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655962 -389.11771 -389.11771 -103.65647 -43.89767 -45.556924 -221.51482 -389.11771 0 656000 -389.11847 -389.11847 -6.0735963 -35.621047 15.259921 2.1403374 -389.11847 0 656100 -389.1185 -389.1185 -1.2391979 -2.1515379 -0.35883758 -1.2072182 -389.1185 0 656200 -389.1185 -389.1185 -0.71814596 -1.171908 -0.6238188 -0.35871111 -389.1185 0 656300 -389.1185 -389.1185 -0.12211247 -0.10512993 -0.057356798 -0.20385068 -389.1185 0 656400 -389.1185 -389.1185 -0.042943887 -0.028983985 -0.03133227 -0.068515405 -389.1185 0 656500 -389.1185 -389.1185 0.00045574426 -0.0018883459 -0.0019453844 0.0052009631 -389.1185 0 656588 -389.1185 -389.1185 -4.7597558e-05 -1.0641712e-05 -3.5348832e-05 -9.6802129e-05 -389.1185 0 Loop time of 0.34502 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117706267 -389.118497565 -389.118497565 Force two-norm initial, final = 0.290076 4.53776e-07 Force max component initial, final = 0.263472 1.34872e-07 Final line search alpha, max atom move = 1 1.34872e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28623 | 0.28623 | 0.28623 | 0.0 | 82.96 Neigh | 0.01361 | 0.01361 | 0.01361 | 0.0 | 3.94 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 3.34 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.14 Other | | 0.03311 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 656588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656588 -389.16702 -389.16702 -132.72109 -65.730899 -64.085244 -268.34712 -389.16702 0 656600 -389.16812 -389.16812 56.012815 -29.842079 122.81872 75.061802 -389.16812 0 656700 -389.16825 -389.16825 0.0078967818 -2.6308854 0.21949628 2.4350795 -389.16825 0 656800 -389.16825 -389.16825 -0.36638973 -0.67856199 -0.42988959 0.0092824067 -389.16825 0 656900 -389.16825 -389.16825 -0.29162215 -0.6630292 -0.10997501 -0.10186223 -389.16825 0 657000 -389.16825 -389.16825 -0.010406191 0.064528683 -0.21293816 0.1171909 -389.16825 0 657100 -389.16825 -389.16825 -0.00065070842 0.0030504053 -0.0016250315 -0.003377499 -389.16825 0 657200 -389.16825 -389.16825 -0.00014517853 -0.00036089926 -4.6769547e-05 -2.7866779e-05 -389.16825 0 657300 -389.16825 -389.16825 -6.0418429e-07 8.0123244e-07 2.8147437e-07 -2.8952597e-06 -389.16825 0 657307 -389.16825 -389.16825 9.346745e-06 8.8707277e-06 1.0490866e-05 8.6786417e-06 -389.16825 0 Loop time of 0.393428 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167015673 -389.168247491 -389.168247491 Force two-norm initial, final = 0.357958 1.96754e-08 Force max component initial, final = 0.319124 1.24731e-08 Final line search alpha, max atom move = 1 1.24731e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3288 | 0.3288 | 0.3288 | 0.0 | 83.57 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 3.30 Comm | 0.013046 | 0.013046 | 0.013046 | 0.0 | 3.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.03799 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 657307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657307 -389.22299 -389.22299 -134.05861 -41.452959 -74.310074 -286.4128 -389.22299 0 657400 -389.22451 -389.22451 -2.5614309 -0.202357 -2.9061212 -4.5758145 -389.22451 0 657500 -389.22452 -389.22452 -0.45766081 0.1674123 -0.40211745 -1.1382773 -389.22452 0 657600 -389.22453 -389.22453 -0.27793498 -0.79418446 -0.50318386 0.46356339 -389.22453 0 657700 -389.22453 -389.22453 -0.85163153 -1.0310673 -1.1547928 -0.36903442 -389.22453 0 657800 -389.22453 -389.22453 -0.18170402 -0.13260681 -0.21313034 -0.1993749 -389.22453 0 657900 -389.22453 -389.22453 0.094187509 0.10392554 0.086649002 0.091987984 -389.22453 0 658000 -389.22453 -389.22453 -0.061646707 -0.11525518 -0.049322216 -0.020362728 -389.22453 0 658100 -389.22453 -389.22453 0.012052165 0.013137611 0.012125702 0.010893181 -389.22453 0 658200 -389.22453 -389.22453 4.1589384e-06 -6.6300773e-05 6.3008657e-05 1.5768931e-05 -389.22453 0 658300 -389.22453 -389.22453 -3.2477009e-08 3.860808e-07 -3.0025229e-07 -1.8325954e-07 -389.22453 0 658334 -389.22453 -389.22453 6.2741546e-08 7.9775484e-08 1.9033214e-07 -8.1882983e-08 -389.22453 0 Loop time of 0.559965 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222991187 -389.224525458 -389.224525458 Force two-norm initial, final = 0.37998 6.31689e-10 Force max component initial, final = 0.340542 2.26258e-10 Final line search alpha, max atom move = 1 2.26258e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47002 | 0.47002 | 0.47002 | 0.0 | 83.94 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.88 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 3.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.13 Other | | 0.05451 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658334 -389.2809 -389.2809 -233.10688 -101.06536 -88.355717 -509.89957 -389.2809 0 658400 -389.28415 -389.28415 6.5326965 1.471711 12.085757 6.0406219 -389.28415 0 658500 -389.28428 -389.28428 -4.6934803 -2.1458952 -4.7294134 -7.2051322 -389.28428 0 658600 -389.28429 -389.28429 0.52762053 0.65576648 -0.1397341 1.0668292 -389.28429 0 658700 -389.28429 -389.28429 0.34080241 0.42906324 0.27350017 0.31984382 -389.28429 0 658800 -389.28429 -389.28429 -3.1862515e-05 -0.00036455259 0.00043309813 -0.00016413309 -389.28429 0 658900 -389.28429 -389.28429 -4.0231713e-06 -5.2818599e-05 7.2437615e-05 -3.168853e-05 -389.28429 0 659000 -389.28429 -389.28429 2.3293105e-06 2.0880793e-06 2.7264987e-06 2.1733534e-06 -389.28429 0 659100 -389.28429 -389.28429 -3.9313295e-10 8.6182629e-09 -1.0521658e-09 -8.745496e-09 -389.28429 0 659149 -389.28429 -389.28429 1.0322264e-08 1.0047912e-08 8.9175284e-09 1.2001353e-08 -389.28429 0 Loop time of 0.456254 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280900451 -389.284290741 -389.284290741 Force two-norm initial, final = 0.647612 2.5508e-11 Force max component initial, final = 0.606147 1.42688e-11 Final line search alpha, max atom move = 1 1.42688e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37349 | 0.37349 | 0.37349 | 0.0 | 81.86 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 4.95 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 3.42 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.13 Other | | 0.04389 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 659149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659149 -389.34183 -389.34183 -226.60714 -91.161231 -88.473342 -500.18684 -389.34183 0 659200 -389.34481 -389.34481 -12.837096 19.967804 -53.122797 -5.3562961 -389.34481 0 659300 -389.34494 -389.34494 -0.81471603 0.30881015 -1.8329075 -0.92005073 -389.34494 0 659400 -389.34494 -389.34494 -0.34796186 -0.20012647 -0.76098107 -0.082778031 -389.34494 0 659500 -389.34494 -389.34494 -0.68471541 -0.13860467 -0.74098969 -1.1745519 -389.34494 0 659600 -389.34494 -389.34494 -0.017401667 -0.039103581 0.00666779 -0.019769209 -389.34494 0 659700 -389.34494 -389.34494 -0.043353509 -0.024904426 -0.069153565 -0.036002535 -389.34494 0 659800 -389.34494 -389.34494 -0.011859277 0.011647193 -0.035963732 -0.011261293 -389.34494 0 659900 -389.34494 -389.34494 0.0027263839 -0.0056852322 0.0098512862 0.0040130977 -389.34494 0 660000 -389.34494 -389.34494 0.0014088333 0.0013610026 0.0016165996 0.0012488976 -389.34494 0 660100 -389.34494 -389.34494 3.090107e-08 -9.8549503e-07 1.0907494e-06 -1.2551129e-08 -389.34494 0 660200 -389.34494 -389.34494 -2.6106354e-09 -2.6200414e-09 -6.2959633e-09 1.0840985e-09 -389.34494 0 660300 -389.34494 -389.34494 -7.8336894e-09 -2.005597e-08 -1.0680714e-08 7.2356162e-09 -389.34494 0 660307 -389.34494 -389.34494 3.3603828e-09 9.1140282e-09 -3.6534858e-09 4.6206059e-09 -389.34494 0 Loop time of 0.624192 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34182633 -389.344944347 -389.344944347 Force two-norm initial, final = 0.635033 1.79834e-11 Force max component initial, final = 0.594354 1.08252e-11 Final line search alpha, max atom move = 1 1.08252e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 83.80 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.70 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 3.36 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.13 Other | | 0.06234 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 660307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660307 -389.39387 -389.39387 -157.96393 -67.692342 -63.325777 -342.87366 -389.39387 0 660400 -389.39564 -389.39564 -1.0232784 -0.42926186 -2.7476677 0.10709441 -389.39564 0 660500 -389.39565 -389.39565 -0.85652316 -0.77834811 -0.34521426 -1.4460071 -389.39565 0 660600 -389.39565 -389.39565 -0.76696715 -0.91401824 -1.4454226 0.058539414 -389.39565 0 660700 -389.39565 -389.39565 0.79722353 1.1755307 0.36362169 0.8525182 -389.39565 0 660800 -389.39565 -389.39565 0.079405085 0.01069339 0.097227979 0.13029389 -389.39565 0 660900 -389.39565 -389.39565 0.011556157 0.012408848 0.0083715016 0.013888122 -389.39565 0 661000 -389.39565 -389.39565 0.0027752795 0.009516593 0.0017263328 -0.0029170872 -389.39565 0 661100 -389.39565 -389.39565 7.1316985e-09 -0.00014881844 0.00010745659 4.138325e-05 -389.39565 0 661200 -389.39565 -389.39565 1.1483286e-07 1.7805402e-07 8.1927407e-08 8.4517152e-08 -389.39565 0 661274 -389.39565 -389.39565 4.5865487e-09 1.1816108e-08 1.4151179e-08 -1.2207641e-08 -389.39565 0 Loop time of 0.529958 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393871171 -389.395649799 -389.395649799 Force two-norm initial, final = 0.442696 2.74861e-11 Force max component initial, final = 0.407279 1.68048e-11 Final line search alpha, max atom move = 1 1.68048e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 82.51 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 4.08 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.13 Other | | 0.05205 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 77 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 : 661274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661274 -389.42636 -389.42636 -68.955881 -50.951912 -13.314654 -142.60108 -389.42636 0 661300 -389.42692 -389.42692 4.2389143 3.0384064 8.7465049 0.93183144 -389.42692 0 661400 -389.42696 -389.42696 0.59605014 0.5216655 1.7392424 -0.4727575 -389.42696 0 661500 -389.42696 -389.42696 0.060161885 0.14307094 -0.071307797 0.10872251 -389.42696 0 661600 -389.42696 -389.42696 0.1686298 0.20576725 0.10779563 0.19232652 -389.42696 0 661700 -389.42696 -389.42696 -0.01892291 -0.019099899 -0.017124216 -0.020544615 -389.42696 0 661800 -389.42696 -389.42696 -0.00157969 -0.0011256228 -0.00096360837 -0.0026498387 -389.42696 0 661900 -389.42696 -389.42696 -8.8693593e-05 -0.00020279815 -0.00010474768 4.1465053e-05 -389.42696 0 662000 -389.42696 -389.42696 9.6241267e-06 2.1756826e-05 1.0400606e-05 -3.2850527e-06 -389.42696 0 662100 -389.42696 -389.42696 -1.1883293e-06 -8.8001508e-07 -1.2139044e-06 -1.4710686e-06 -389.42696 0 662183 -389.42696 -389.42696 1.2302511e-08 5.7883669e-09 6.5988825e-09 2.4520282e-08 -389.42696 0 Loop time of 0.484636 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426360032 -389.426961963 -389.426961963 Force two-norm initial, final = 0.1997 3.24788e-11 Force max component initial, final = 0.169347 2.91201e-11 Final line search alpha, max atom move = 1 2.91201e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41007 | 0.41007 | 0.41007 | 0.0 | 84.61 Neigh | 0.0098929 | 0.0098929 | 0.0098929 | 0.0 | 2.04 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.14 Other | | 0.04787 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 662183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662183 -389.43343 -389.43343 -27.260385 -50.491308 27.882551 -59.172399 -389.43343 0 662200 -389.4335 -389.4335 3.6358316 3.1303509 4.1963236 3.5808205 -389.4335 0 662300 -389.43351 -389.43351 0.71428595 0.84619435 0.90114985 0.39551366 -389.43351 0 662400 -389.43351 -389.43351 0.1788389 0.22109471 0.078691994 0.23673 -389.43351 0 662500 -389.43351 -389.43351 0.0038033533 0.0071102423 0.00015743629 0.0041423813 -389.43351 0 662600 -389.43351 -389.43351 -0.00073171133 -0.00079585766 -0.00075225215 -0.00064702418 -389.43351 0 662622 -389.43351 -389.43351 8.0036469e-06 4.8050013e-05 -7.6595507e-05 5.2556435e-05 -389.43351 0 Loop time of 0.235501 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433426993 -389.433513719 -389.433513719 Force two-norm initial, final = 0.101596 1.32085e-07 Force max component initial, final = 0.0702626 9.09392e-08 Final line search alpha, max atom move = 1 9.09392e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19877 | 0.19877 | 0.19877 | 0.0 | 84.40 Neigh | 0.0054417 | 0.0054417 | 0.0054417 | 0.0 | 2.31 Comm | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 3.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.14 Other | | 0.02321 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 662622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662622 -389.41341 -389.41341 48.906019 24.651613 88.185855 33.88059 -389.41341 0 662700 -389.4138 -389.4138 -0.71334019 -1.1232854 -0.76417447 -0.25256075 -389.4138 0 662800 -389.4138 -389.4138 -0.7226486 -0.7578987 -1.033238 -0.37680908 -389.4138 0 662900 -389.4138 -389.4138 -0.24801739 -0.16495119 -0.54973707 -0.029363919 -389.4138 0 663000 -389.4138 -389.4138 0.027414839 -0.019977826 -0.0068657336 0.10908808 -389.4138 0 663100 -389.4138 -389.4138 0.00017434771 0.0016292205 -0.0015321566 0.00042597922 -389.4138 0 663200 -389.4138 -389.4138 3.7526499e-06 -1.6555845e-05 6.6830776e-06 2.1130717e-05 -389.4138 0 663300 -389.4138 -389.4138 3.8099073e-08 -4.5931601e-08 -3.8416374e-07 5.4439257e-07 -389.4138 0 663380 -389.4138 -389.4138 -8.3077111e-09 -7.3924327e-09 -1.7966425e-08 4.357239e-10 -389.4138 0 Loop time of 0.400645 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413411175 -389.413797231 -389.413797231 Force two-norm initial, final = 0.141412 3.47972e-11 Force max component initial, final = 0.104706 2.1331e-11 Final line search alpha, max atom move = 1 2.1331e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34263 | 0.34263 | 0.34263 | 0.0 | 85.52 Neigh | 0.0043156 | 0.0043156 | 0.0043156 | 0.0 | 1.08 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 3.24 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.14 Other | | 0.04006 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 663380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663380 -389.3629 -389.3629 166.14055 118.14566 106.77164 273.50435 -389.3629 0 663400 -389.36482 -389.36482 -30.986571 -52.562023 27.009865 -67.407554 -389.36482 0 663500 -389.36489 -389.36489 -0.1997243 -0.27818466 -0.097237483 -0.22375075 -389.36489 0 663600 -389.36489 -389.36489 0.076241526 0.084982822 0.08346384 0.060277915 -389.36489 0 663700 -389.36489 -389.36489 -0.0022661312 -0.0096505963 0.0076419068 -0.0047897041 -389.36489 0 663751 -389.36489 -389.36489 2.8900745e-05 7.2508404e-06 0.00020515359 -0.00012570219 -389.36489 0 Loop time of 0.210111 on 1 procs for 371 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 = -389.362902513 -389.364887889 -389.364887889 Force two-norm initial, final = 0.415866 8.0347e-07 Force max component initial, final = 0.324763 2.43625e-07 Final line search alpha, max atom move = 1 2.43625e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16765 | 0.16765 | 0.16765 | 0.0 | 79.79 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 7.18 Comm | 0.0073352 | 0.0073352 | 0.0073352 | 0.0 | 3.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.12 Other | | 0.01975 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 663751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663751 -389.28435 -389.28435 240.69958 137.07118 89.49697 495.53059 -389.28435 0 663800 -389.28834 -389.28834 6.6010958 6.9540836 6.3548125 6.4943912 -389.28834 0 663900 -389.28842 -389.28842 1.1750645 1.8879713 -0.64735992 2.2845822 -389.28842 0 664000 -389.28842 -389.28842 0.049501638 0.70685013 -0.58251452 0.024169308 -389.28842 0 664100 -389.28842 -389.28842 0.14350559 0.16512204 0.15981823 0.1055765 -389.28842 0 664200 -389.28842 -389.28842 -0.090800706 -0.10676462 -0.085750431 -0.079887072 -389.28842 0 664289 -389.28842 -389.28842 0.00089731091 0.0023374248 0.0011623976 -0.00080788962 -389.28842 0 Loop time of 0.302101 on 1 procs for 538 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 = -389.284354643 -389.288422992 -389.288422992 Force two-norm initial, final = 0.66812 3.29736e-06 Force max component initial, final = 0.588517 2.77716e-06 Final line search alpha, max atom move = 1 2.77716e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24323 | 0.24323 | 0.24323 | 0.0 | 80.51 Neigh | 0.019477 | 0.019477 | 0.019477 | 0.0 | 6.45 Comm | 0.010414 | 0.010414 | 0.010414 | 0.0 | 3.45 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.14 Other | | 0.0285 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 664289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664289 -389.18477 -389.18477 328.73867 168.6281 134.34161 683.24629 -389.18477 0 664300 -389.19025 -389.19025 -4.9410635 -85.376373 -47.237135 117.79032 -389.19025 0 664400 -389.19114 -389.19114 -2.6072567 0.014547244 -3.9623102 -3.8740073 -389.19114 0 664500 -389.19115 -389.19115 0.67087459 2.6744478 -1.1480758 0.48625176 -389.19115 0 664600 -389.19116 -389.19116 0.34636639 0.26967394 -0.14235636 0.91178159 -389.19116 0 664700 -389.19116 -389.19116 -0.41049237 -0.48570711 -0.37563746 -0.37013254 -389.19116 0 664800 -389.19116 -389.19116 -4.7702245e-06 0.00011390961 -3.4702974e-07 -0.00012787325 -389.19116 0 664900 -389.19116 -389.19116 -6.1406885e-05 -6.7148703e-05 -6.0429886e-05 -5.6642065e-05 -389.19116 0 665000 -389.19116 -389.19116 -7.1455431e-07 -4.0559483e-06 2.7038227e-06 -7.9153739e-07 -389.19116 0 665100 -389.19116 -389.19116 -4.9790322e-09 1.3034039e-07 1.099733e-07 -2.5525079e-07 -389.19116 0 665151 -389.19116 -389.19116 4.821278e-08 3.0886737e-08 4.6743064e-08 6.700854e-08 -389.19116 0 Loop time of 0.478012 on 1 procs for 862 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 = -389.184767814 -389.191156202 -389.191156202 Force two-norm initial, final = 0.904112 1.0461e-10 Force max component initial, final = 0.811696 7.95999e-11 Final line search alpha, max atom move = 1 7.95999e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38977 | 0.38977 | 0.38977 | 0.0 | 81.54 Neigh | 0.024316 | 0.024316 | 0.024316 | 0.0 | 5.09 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.04655 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 665151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665151 -389.07377 -389.07377 332.57815 147.29788 80.627677 769.8089 -389.07377 0 665200 -389.08134 -389.08134 -2.5410483 -8.9922675 3.0888437 -1.719721 -389.08134 0 665300 -389.08151 -389.08151 -0.13378391 0.98039364 -0.32378244 -1.0579629 -389.08151 0 665400 -389.08151 -389.08151 0.53726752 0.46295662 0.67813336 0.47071257 -389.08151 0 665500 -389.08151 -389.08151 0.12229495 0.087397822 0.17653261 0.10295441 -389.08151 0 665600 -389.08151 -389.08151 0.23507352 0.20882234 0.18424703 0.31215119 -389.08151 0 665700 -389.08151 -389.08151 0.031058196 0.0092169949 0.023738937 0.060218656 -389.08151 0 665800 -389.08151 -389.08151 0.0076917518 0.0062821538 0.0037936612 0.01299944 -389.08151 0 665900 -389.08151 -389.08151 2.4035475e-06 0.00025137064 -0.00034980768 0.00010564769 -389.08151 0 666000 -389.08151 -389.08151 -2.3963148e-07 -6.834821e-07 2.4607017e-08 -6.0019339e-08 -389.08151 0 666100 -389.08151 -389.08151 -7.4162916e-07 -6.5685331e-07 -8.0753e-07 -7.6050416e-07 -389.08151 0 666162 -389.08151 -389.08151 1.6836708e-08 1.7792687e-08 1.6578214e-08 1.6139224e-08 -389.08151 0 Loop time of 0.543273 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073772109 -389.081514893 -389.081514893 Force two-norm initial, final = 0.989702 3.71746e-11 Force max component initial, final = 0.914904 2.11597e-11 Final line search alpha, max atom move = 1 2.11597e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45499 | 0.45499 | 0.45499 | 0.0 | 83.75 Neigh | 0.014875 | 0.014875 | 0.014875 | 0.0 | 2.74 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 3.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.14 Other | | 0.05421 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 666162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666162 -388.96186 -388.96186 357.99186 169.88365 88.697345 815.39458 -388.96186 0 666200 -388.97024 -388.97024 11.409639 -0.39783445 12.156517 22.470234 -388.97024 0 666300 -388.97081 -388.97081 -15.425977 -27.951313 18.179012 -36.50563 -388.97081 0 666400 -388.97086 -388.97086 -0.47924155 -2.1514862 3.1293693 -2.4156078 -388.97086 0 666500 -388.97087 -388.97087 0.16814846 0.17569329 -0.25854859 0.58730069 -388.97087 0 666600 -388.97087 -388.97087 -0.039736321 -0.042084135 0.081162265 -0.15828709 -388.97087 0 666700 -388.97087 -388.97087 -0.00077093318 -0.0053667083 0.0071144066 -0.0040604979 -388.97087 0 666800 -388.97087 -388.97087 0.00074684742 0.0074242562 -0.011149787 0.0059660728 -388.97087 0 666900 -388.97087 -388.97087 1.9311779e-06 4.0972274e-06 5.1345937e-05 -4.9649631e-05 -388.97087 0 667000 -388.97087 -388.97087 1.5349579e-05 9.0478164e-06 1.9464239e-05 1.7536682e-05 -388.97087 0 667091 -388.97087 -388.97087 -6.0447121e-09 -2.7028401e-09 -6.3371213e-09 -9.0941749e-09 -388.97087 0 Loop time of 0.529958 on 1 procs for 929 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961856553 -388.970868248 -388.970868248 Force two-norm initial, final = 1.04535 2.84158e-11 Force max component initial, final = 0.969554 1.08122e-11 Final line search alpha, max atom move = 1 1.08122e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42554 | 0.42554 | 0.42554 | 0.0 | 80.30 Neigh | 0.034703 | 0.034703 | 0.034703 | 0.0 | 6.55 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.51 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.12 Other | | 0.05034 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667091 -388.93014 -388.93014 191.67337 30.772033 139.10175 405.14632 -388.93014 0 667100 -388.93123 -388.93123 22.374654 62.082398 30.844551 -25.802987 -388.93123 0 667200 -388.93219 -388.93219 -7.6987497 -7.5266458 -6.7829734 -8.7866299 -388.93219 0 667300 -388.93222 -388.93222 0.11522985 -10.399974 4.9773553 5.7683086 -388.93222 0 667400 -388.93222 -388.93222 -0.10181551 -0.36484429 0.048820833 0.010576936 -388.93222 0 667500 -388.93222 -388.93222 0.042224881 0.048680197 0.037947436 0.04004701 -388.93222 0 667600 -388.93222 -388.93222 0.12172296 0.27558911 0.003462044 0.086117733 -388.93222 0 667700 -388.93222 -388.93222 0.082102608 0.22338198 0.025720917 -0.0027950717 -388.93222 0 667800 -388.93222 -388.93222 -0.0016757372 0.00072664685 -0.0077140479 0.0019601894 -388.93222 0 667894 -388.93222 -388.93222 -0.02438214 -0.041020988 -0.02140905 -0.010716384 -388.93222 0 Loop time of 0.465382 on 1 procs for 803 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 = -388.930137217 -388.932223952 -388.932223952 Force two-norm initial, final = 0.525585 5.6578e-05 Force max component initial, final = 0.482075 4.88398e-05 Final line search alpha, max atom move = 1 4.88398e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36801 | 0.36801 | 0.36801 | 0.0 | 79.08 Neigh | 0.03509 | 0.03509 | 0.03509 | 0.0 | 7.54 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.12 Other | | 0.04481 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667894 -388.82829 -388.82829 490.62342 384.36258 179.8911 907.61658 -388.82829 0 667900 -388.83482 -388.83482 -102.20488 -113.41206 -136.9169 -56.285677 -388.83482 0 668000 -388.83931 -388.83931 34.5252 55.495461 42.3418 5.7383395 -388.83931 0 668100 -388.83945 -388.83945 -0.12731318 -0.52029871 0.23684011 -0.098480942 -388.83945 0 668200 -388.83946 -388.83946 0.020060539 -0.11646027 0.17113667 0.0055052132 -388.83946 0 668300 -388.83946 -388.83946 0.10710934 0.12653168 0.0723832 0.12241315 -388.83946 0 668400 -388.83946 -388.83946 -0.00017958445 0.0027473901 -0.0062811045 0.0029949611 -388.83946 0 668470 -388.83946 -388.83946 0.00058391198 -0.0002694442 0.00084992069 0.0011712594 -388.83946 0 Loop time of 0.334069 on 1 procs for 576 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 = -388.828288882 -388.839460109 -388.839460109 Force two-norm initial, final = 1.23416 1.76896e-06 Force max component initial, final = 1.08041 1.39429e-06 Final line search alpha, max atom move = 1 1.39429e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26665 | 0.26665 | 0.26665 | 0.0 | 79.82 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 6.84 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 3.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03224 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 81 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 : 668470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668470 -388.75453 -388.75453 283.32687 197.08579 37.943172 614.95164 -388.75453 0 668500 -388.76079 -388.76079 -14.744828 -15.032639 -13.062037 -16.139807 -388.76079 0 668600 -388.76162 -388.76162 2.0208961 1.3118714 2.804382 1.9464349 -388.76162 0 668700 -388.76163 -388.76163 0.18413136 -1.0187617 0.026389442 1.5447664 -388.76163 0 668800 -388.76163 -388.76163 0.037813385 0.051154191 0.057200951 0.0050850138 -388.76163 0 668900 -388.76163 -388.76163 -0.0076799141 0.0081825564 -0.0005442717 -0.030678027 -388.76163 0 669000 -388.76163 -388.76163 -0.00051445574 -0.00049357526 -0.00051300469 -0.00053678728 -388.76163 0 669034 -388.76163 -388.76163 -0.00021066326 -0.00044013671 -0.00060622029 0.00041436721 -388.76163 0 Loop time of 0.319333 on 1 procs for 564 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754530593 -388.761629088 -388.761629088 Force two-norm initial, final = 0.807484 1.6076e-06 Force max component initial, final = 0.732688 7.22874e-07 Final line search alpha, max atom move = 1 7.22874e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25809 | 0.25809 | 0.25809 | 0.0 | 80.82 Neigh | 0.018681 | 0.018681 | 0.018681 | 0.0 | 5.85 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 3.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.14 Other | | 0.03092 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 669034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669034 -388.69412 -388.69412 225.96191 180.19177 4.0472413 493.6467 -388.69412 0 669100 -388.69992 -388.69992 22.432059 43.75744 1.9959695 21.542767 -388.69992 0 669200 -388.7002 -388.7002 0.21264683 0.75022376 1.5898092 -1.7020924 -388.7002 0 669300 -388.7002 -388.7002 -0.035002933 0.22409993 -0.70350635 0.37439762 -388.7002 0 669400 -388.7002 -388.7002 -0.38101088 0.31464376 -1.105521 -0.35215535 -388.7002 0 669500 -388.7002 -388.7002 -0.011104852 -0.015668727 -0.013644613 -0.0040012147 -388.7002 0 669600 -388.7002 -388.7002 -0.00044560294 -0.0019711782 -0.0012866362 0.0019210056 -388.7002 0 669700 -388.7002 -388.7002 0.00060268507 -0.0024049267 -0.0010594571 0.005272439 -388.7002 0 669800 -388.7002 -388.7002 -1.738011e-05 -9.589592e-06 -4.1251603e-05 -1.2991347e-06 -388.7002 0 669900 -388.7002 -388.7002 8.3262337e-08 -1.8560344e-08 2.3117397e-07 3.7173381e-08 -388.7002 0 670000 -388.7002 -388.7002 3.4763355e-09 4.5412327e-11 6.4928272e-09 3.8907671e-09 -388.7002 0 670007 -388.7002 -388.7002 -1.3452919e-09 -1.4836375e-09 9.745731e-11 -2.6496955e-09 -388.7002 0 Loop time of 0.527112 on 1 procs for 973 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 = -388.694123725 -388.700204513 -388.700204513 Force two-norm initial, final = 0.657465 6.84482e-12 Force max component initial, final = 0.588574 3.15875e-12 Final line search alpha, max atom move = 1 3.15875e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43888 | 0.43888 | 0.43888 | 0.0 | 83.26 Neigh | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.10 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 3.40 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.14 Other | | 0.05312 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 670007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670007 -388.65141 -388.65141 181.50777 194.52955 -7.8900903 357.88384 -388.65141 0 670100 -388.65626 -388.65626 9.0908417 31.991387 10.717641 -15.436504 -388.65626 0 670200 -388.65637 -388.65637 -1.4042201 -2.560927 -2.0821385 0.43040523 -388.65637 0 670300 -388.65638 -388.65638 -0.14787795 -0.12760671 -0.16309025 -0.1529369 -388.65638 0 670400 -388.65638 -388.65638 -0.10893647 -0.12415184 -0.086709804 -0.11594777 -388.65638 0 670500 -388.65638 -388.65638 6.0842132e-05 -6.8338322e-05 9.451998e-05 0.00015634474 -388.65638 0 670600 -388.65638 -388.65638 6.3319637e-05 4.2588477e-05 7.0902409e-05 7.6468024e-05 -388.65638 0 670700 -388.65638 -388.65638 3.1998785e-06 3.8658026e-06 3.1189774e-06 2.6148555e-06 -388.65638 0 670791 -388.65638 -388.65638 1.823101e-08 1.1981535e-08 1.3672931e-08 2.9038563e-08 -388.65638 0 Loop time of 0.448587 on 1 procs for 784 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 = -388.651405566 -388.656377188 -388.656377188 Force two-norm initial, final = 0.509983 4.96095e-11 Force max component initial, final = 0.427012 3.46417e-11 Final line search alpha, max atom move = 1 3.46417e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35479 | 0.35479 | 0.35479 | 0.0 | 79.09 Neigh | 0.033875 | 0.033875 | 0.033875 | 0.0 | 7.55 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 3.60 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04317 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670791 -388.62549 -388.62549 191.67637 297.91957 -13.007046 290.1166 -388.62549 0 670800 -388.62732 -388.62732 -96.781448 -239.78139 108.49234 -159.05529 -388.62732 0 670900 -388.62908 -388.62908 -33.95338 -29.701701 -39.766847 -32.391591 -388.62908 0 671000 -388.62913 -388.62913 0.9898199 1.4127514 0.62578719 0.93092116 -388.62913 0 671100 -388.62913 -388.62913 -0.32017798 -0.39793359 -0.07753091 -0.48506944 -388.62913 0 671200 -388.62913 -388.62913 -0.0013683321 -0.0024079925 0.00070593965 -0.0024029436 -388.62913 0 671300 -388.62913 -388.62913 1.5761365e-05 -1.0649199e-06 6.1029782e-05 -1.2680767e-05 -388.62913 0 671400 -388.62913 -388.62913 5.0027522e-07 2.1639018e-06 -2.8652898e-06 2.2022137e-06 -388.62913 0 671486 -388.62913 -388.62913 1.2280871e-09 1.5718225e-08 -3.654182e-08 2.4507857e-08 -388.62913 0 Loop time of 0.396965 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625493023 -388.629131152 -388.629131152 Force two-norm initial, final = 0.512037 2.64707e-10 Force max component initial, final = 0.355717 5.09759e-11 Final line search alpha, max atom move = 1 5.09759e-11 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31313 | 0.31313 | 0.31313 | 0.0 | 78.88 Neigh | 0.030926 | 0.030926 | 0.030926 | 0.0 | 7.79 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 3.60 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.13 Other | | 0.03803 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671486 -388.61622 -388.61622 235.57455 330.5111 2.7235198 373.48902 -388.61622 0 671500 -388.61805 -388.61805 -14.639928 -26.47206 31.883202 -49.330925 -388.61805 0 671600 -388.61931 -388.61931 -0.26563539 -3.4134689 0.58205778 2.034505 -388.61931 0 671700 -388.61935 -388.61935 1.9671551 1.9997545 2.0104885 1.8912223 -388.61935 0 671800 -388.61935 -388.61935 0.79532828 -0.25671496 1.0823039 1.5603959 -388.61935 0 671900 -388.61935 -388.61935 0.15762724 0.10235259 0.20763789 0.16289125 -388.61935 0 672000 -388.61935 -388.61935 -0.0010114165 0.0084131821 -0.0097223052 -0.0017251264 -388.61935 0 672100 -388.61935 -388.61935 -0.0069381966 -0.01191961 -0.0056006932 -0.0032942864 -388.61935 0 672157 -388.61935 -388.61935 0.0012749409 4.6203285e-05 0.0035646628 0.00021395656 -388.61935 0 Loop time of 0.38376 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 = -388.616220135 -388.619349356 -388.619349356 Force two-norm initial, final = 0.604729 7.20834e-06 Force max component initial, final = 0.446227 4.26296e-06 Final line search alpha, max atom move = 1 4.26296e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30482 | 0.30482 | 0.30482 | 0.0 | 79.43 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 7.00 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 3.63 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.0376 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 93 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 : 672157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672157 -388.61654 -388.61654 86.916626 60.411045 -7.7388235 208.07766 -388.61654 0 672200 -388.61728 -388.61728 -11.934622 17.001098 -4.9239187 -47.881047 -388.61728 0 672300 -388.61749 -388.61749 -0.76661555 0.24072793 -0.49419149 -2.0463831 -388.61749 0 672400 -388.61749 -388.61749 0.023823472 0.064998062 0.048768093 -0.04229574 -388.61749 0 672500 -388.61749 -388.61749 0.036515961 0.038371791 0.037680825 0.033495268 -388.61749 0 672600 -388.61749 -388.61749 -0.0082708132 -0.0088996712 -0.0082048748 -0.0077078936 -388.61749 0 672700 -388.61749 -388.61749 -0.00048200837 -0.00065252949 -0.00018649343 -0.0006070022 -388.61749 0 672795 -388.61749 -388.61749 7.1485607e-07 -1.105598e-05 1.8258978e-05 -5.0584296e-06 -388.61749 0 Loop time of 0.372504 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 = -388.616537521 -388.617491754 -388.617491754 Force two-norm initial, final = 0.262377 2.6369e-08 Force max component initial, final = 0.248769 2.18424e-08 Final line search alpha, max atom move = 1 2.18424e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28994 | 0.28994 | 0.28994 | 0.0 | 77.84 Neigh | 0.032642 | 0.032642 | 0.032642 | 0.0 | 8.76 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 3.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.12 Other | | 0.0357 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672795 -388.61911 -388.61911 49.240826 9.5926225 1.6037921 136.52606 -388.61911 0 672800 -388.61914 -388.61914 64.069799 40.669835 32.088695 119.45087 -388.61914 0 672900 -388.61941 -388.61941 -19.108352 -29.297702 -15.417297 -12.610055 -388.61941 0 673000 -388.61944 -388.61944 1.4413587 1.1375645 1.1885252 1.9979865 -388.61944 0 673100 -388.61944 -388.61944 0.55675995 0.199077 0.17840153 1.2928013 -388.61944 0 673200 -388.61944 -388.61944 0.28877211 0.24181032 0.5454387 0.07906731 -388.61944 0 673300 -388.61944 -388.61944 0.0044308076 -0.0027567382 0.0062656191 0.0097835421 -388.61944 0 673359 -388.61944 -388.61944 -0.005134578 -0.0036367573 -0.0052354717 -0.0065315049 -388.61944 0 Loop time of 0.320664 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 = -388.619114178 -388.61944115 -388.61944115 Force two-norm initial, final = 0.164326 1.23675e-05 Force max component initial, final = 0.163296 7.81091e-06 Final line search alpha, max atom move = 1 7.81091e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25857 | 0.25857 | 0.25857 | 0.0 | 80.64 Neigh | 0.018722 | 0.018722 | 0.018722 | 0.0 | 5.84 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 3.55 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.14 Other | | 0.03148 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 673359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673359 -388.62295 -388.62295 -65.152078 -58.066311 19.340353 -156.73028 -388.62295 0 673400 -388.62351 -388.62351 3.0409293 2.7138743 3.6396786 2.7692348 -388.62351 0 673500 -388.62357 -388.62357 -2.2016548 -4.262943 -0.37991624 -1.9621051 -388.62357 0 673600 -388.62357 -388.62357 -0.51138749 -0.58356162 -0.89941606 -0.051184773 -388.62357 0 673700 -388.62357 -388.62357 -0.16446819 -0.24373829 -0.20765666 -0.042009622 -388.62357 0 673800 -388.62357 -388.62357 -0.099793513 -0.15093524 -0.097926998 -0.050518303 -388.62357 0 673900 -388.62357 -388.62357 3.3971727e-05 -1.891197e-05 0.000145132 -2.4304851e-05 -388.62357 0 674000 -388.62357 -388.62357 -1.0645205e-06 -6.4583403e-07 -3.3892045e-07 -2.2088071e-06 -388.62357 0 674100 -388.62357 -388.62357 -1.0405853e-07 -9.4132211e-08 -4.152699e-07 1.9722652e-07 -388.62357 0 674166 -388.62357 -388.62357 1.1044305e-07 1.1700242e-07 9.0768101e-08 1.2355864e-07 -388.62357 0 Loop time of 0.443441 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 = -388.622948604 -388.623569156 -388.623569156 Force two-norm initial, final = 0.206036 2.37048e-10 Force max component initial, final = 0.187531 1.47847e-10 Final line search alpha, max atom move = 1 1.47847e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36838 | 0.36838 | 0.36838 | 0.0 | 83.07 Neigh | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.43 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 3.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.13 Other | | 0.0442 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674166 -388.6318 -388.6318 -214.3359 -323.37208 38.702226 -358.33784 -388.6318 0 674200 -388.63457 -388.63457 -38.887636 -46.390616 4.7969539 -75.069246 -388.63457 0 674300 -388.63519 -388.63519 -1.9308789 -43.411905 -22.475087 60.094355 -388.63519 0 674400 -388.63542 -388.63542 4.5675502 4.9567336 4.7459402 3.9999767 -388.63542 0 674500 -388.63558 -388.63558 -7.6463531 -11.412102 -4.2520049 -7.2749522 -388.63558 0 674600 -388.63561 -388.63561 5.4021658 4.7385771 7.5303455 3.9375748 -388.63561 0 674700 -388.63561 -388.63561 -0.38437825 -0.8211374 -0.40136761 0.069370258 -388.63561 0 674800 -388.63561 -388.63561 -0.13805028 -0.13186501 -0.01935966 -0.26292618 -388.63561 0 674898 -388.63561 -388.63561 0.070905298 0.073545453 0.076120271 0.063050169 -388.63561 0 Loop time of 0.464663 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631801849 -388.635607519 -388.635607519 Force two-norm initial, final = 0.587794 0.000150882 Force max component initial, final = 0.428646 9.0901e-05 Final line search alpha, max atom move = 1 9.0901e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33281 | 0.33281 | 0.33281 | 0.0 | 71.63 Neigh | 0.07243 | 0.07243 | 0.07243 | 0.0 | 15.59 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 3.94 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.11 Other | | 0.04048 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674898 -388.66502 -388.66502 -138.86819 -224.90336 20.174334 -211.87556 -388.66502 0 674900 -388.66509 -388.66509 -36.611354 -7.3380192 -98.152548 -4.3434957 -388.66509 0 675000 -388.67023 -388.67023 5.6080669 11.065479 10.03014 -4.2714186 -388.67023 0 675100 -388.67062 -388.67062 0.58881122 -0.45780147 0.57615027 1.6480849 -388.67062 0 675200 -388.67063 -388.67063 0.41192262 0.5456616 0.44703057 0.24307569 -388.67063 0 675300 -388.67063 -388.67063 0.038775677 0.032121192 0.038213646 0.045992195 -388.67063 0 675400 -388.67063 -388.67063 -0.048706164 -0.14966387 -0.060645581 0.064190955 -388.67063 0 675500 -388.67063 -388.67063 -0.036934725 -0.085200357 -0.047566675 0.021962858 -388.67063 0 675600 -388.67063 -388.67063 -0.077571437 -0.055411571 -0.075906609 -0.10139613 -388.67063 0 675700 -388.67063 -388.67063 -0.027321711 -0.03961724 -0.030976082 -0.01137181 -388.67063 0 675800 -388.67063 -388.67063 -0.0046119869 -0.0029233669 -0.0041188802 -0.0067937137 -388.67063 0 675900 -388.67063 -388.67063 -1.1599423e-05 0.0001578643 3.2324057e-05 -0.00022498663 -388.67063 0 676000 -388.67063 -388.67063 -3.4057835e-06 -3.6084943e-06 -3.4930743e-06 -3.115782e-06 -388.67063 0 676100 -388.67063 -388.67063 3.8036941e-08 2.6984401e-08 4.5296394e-08 4.1830028e-08 -388.67063 0 676200 -388.67063 -388.67063 -3.6372148e-10 6.0033544e-10 -1.6358273e-09 -5.5672619e-11 -388.67063 0 676250 -388.67063 -388.67063 5.2538965e-08 4.5867779e-08 5.4668524e-08 5.7080593e-08 -388.67063 0 Loop time of 0.753802 on 1 procs for 1352 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 = -388.665016608 -388.670626636 -388.670626636 Force two-norm initial, final = 0.388112 1.09627e-10 Force max component initial, final = 0.268681 6.82117e-11 Final line search alpha, max atom move = 1 6.82117e-11 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61099 | 0.61099 | 0.61099 | 0.0 | 81.05 Neigh | 0.04109 | 0.04109 | 0.04109 | 0.0 | 5.45 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.07402 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 145 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676250 -388.71915 -388.71915 -140.26361 -135.5853 8.328083 -293.53362 -388.71915 0 676300 -388.72399 -388.72399 8.3927178 0.57124144 19.028106 5.5788062 -388.72399 0 676400 -388.72456 -388.72456 -15.694594 -6.888957 -10.803694 -29.391129 -388.72456 0 676500 -388.72461 -388.72461 0.1864465 1.7304945 -0.81760892 -0.35354613 -388.72461 0 676600 -388.72461 -388.72461 0.002224381 -0.0037657372 0.009389503 0.0010493773 -388.72461 0 676700 -388.72461 -388.72461 0.021603413 -0.062763955 0.09784126 0.029732935 -388.72461 0 676744 -388.72461 -388.72461 0.016882386 0.041475146 -0.012225937 0.021397949 -388.72461 0 Loop time of 0.301068 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71915399 -388.724607754 -388.724607754 Force two-norm initial, final = 0.41365 6.17077e-05 Force max component initial, final = 0.350304 4.94601e-05 Final line search alpha, max atom move = 1 4.94601e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22677 | 0.22677 | 0.22677 | 0.0 | 75.32 Neigh | 0.035458 | 0.035458 | 0.035458 | 0.0 | 11.78 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.72 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.12 Other | | 0.02722 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676744 -388.79017 -388.79017 -212.68437 -170.13689 -57.913509 -410.00271 -388.79017 0 676800 -388.79562 -388.79562 -0.244847 -1.3594769 2.0241199 -1.399184 -388.79562 0 676900 -388.79599 -388.79599 3.5204266 5.3282019 3.5009206 1.7321573 -388.79599 0 677000 -388.796 -388.796 4.6780868 4.8640962 4.2263087 4.9438555 -388.796 0 677100 -388.796 -388.796 -0.68500786 -0.87565994 -0.96503526 -0.21432837 -388.796 0 677200 -388.796 -388.796 0.040746975 0.064567502 0.019510285 0.038163139 -388.796 0 677300 -388.796 -388.796 0.13691059 0.12017078 0.12630052 0.16426046 -388.796 0 677400 -388.796 -388.796 0.065269565 0.02973998 0.0097209817 0.15634773 -388.796 0 677500 -388.796 -388.796 -0.0076461472 -0.0035943494 -0.013387954 -0.0059561379 -388.796 0 677588 -388.796 -388.796 0.0040798796 -0.0060440709 0.013526877 0.0047568325 -388.796 0 Loop time of 0.476934 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.790171289 -388.796003418 -388.796003418 Force two-norm initial, final = 0.566565 1.86012e-05 Force max component initial, final = 0.488937 1.61191e-05 Final line search alpha, max atom move = 1 1.61191e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 81.18 Neigh | 0.026187 | 0.026187 | 0.026187 | 0.0 | 5.49 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 3.47 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04635 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 677588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677588 -388.87447 -388.87447 -293.92325 -233.49658 -132.91532 -515.35785 -388.87447 0 677600 -388.87977 -388.87977 -67.712586 -94.445406 -171.44727 62.754917 -388.87977 0 677700 -388.88152 -388.88152 -2.8506719 -4.6199535 -5.1727886 1.2407262 -388.88152 0 677800 -388.88155 -388.88155 2.4768983 3.807224 1.9877627 1.6357082 -388.88155 0 677900 -388.88155 -388.88155 2.6992878 1.1774497 4.2865399 2.6338739 -388.88155 0 678000 -388.88155 -388.88155 -0.046594532 0.053835007 -0.3392333 0.14561469 -388.88155 0 678100 -388.88155 -388.88155 0.01064856 0.009727824 0.012312537 0.0099053195 -388.88155 0 678200 -388.88155 -388.88155 0.00029917182 -0.00070088558 0.0001477839 0.0014506171 -388.88155 0 678300 -388.88155 -388.88155 -6.7894032e-07 2.1571786e-06 1.7650594e-05 -2.1844593e-05 -388.88155 0 678400 -388.88155 -388.88155 6.1717494e-09 4.2902096e-10 -3.7891486e-09 2.1875376e-08 -388.88155 0 678500 -388.88155 -388.88155 1.6424575e-08 2.0174289e-09 1.8720368e-08 2.8535928e-08 -388.88155 0 678522 -388.88155 -388.88155 2.1349946e-09 1.9915992e-09 2.2390694e-09 2.1743152e-09 -388.88155 0 Loop time of 0.52684 on 1 procs for 934 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 = -388.874473863 -388.88154905 -388.88154905 Force two-norm initial, final = 0.72958 6.5316e-12 Force max component initial, final = 0.614192 2.6665e-12 Final line search alpha, max atom move = 1 2.6665e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42917 | 0.42917 | 0.42917 | 0.0 | 81.46 Neigh | 0.026674 | 0.026674 | 0.026674 | 0.0 | 5.06 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.48 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.13 Other | | 0.05186 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 678522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678522 -388.97323 -388.97323 -394.28075 -349.18517 -164.25477 -669.40231 -388.97323 0 678600 -388.9836 -388.9836 -5.6569919 -32.383124 29.294782 -13.882634 -388.9836 0 678700 -388.98408 -388.98408 -1.5440931 0.91224053 -5.4948228 -0.049697028 -388.98408 0 678800 -388.9841 -388.9841 0.42581064 0.46440767 0.35220248 0.46082178 -388.9841 0 678900 -388.98411 -388.98411 0.086067175 0.2834273 -0.092254898 0.067029127 -388.98411 0 679000 -388.98411 -388.98411 0.14951509 0.25404171 0.075355249 0.11914832 -388.98411 0 679100 -388.98411 -388.98411 0.025252019 0.018699704 0.063736823 -0.0066804718 -388.98411 0 679200 -388.98411 -388.98411 0.010480796 0.0029404 0.015412682 0.013089305 -388.98411 0 679300 -388.98411 -388.98411 0.0012083203 0.0010637524 0.0010071913 0.0015540173 -388.98411 0 679329 -388.98411 -388.98411 -5.4280583e-05 -4.0224712e-05 -5.9571442e-05 -6.3045596e-05 -388.98411 0 Loop time of 0.464929 on 1 procs for 807 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 = -388.973230006 -388.984105586 -388.984105586 Force two-norm initial, final = 0.959406 1.17801e-07 Force max component initial, final = 0.797224 7.50883e-08 Final line search alpha, max atom move = 1 7.50883e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 80.58 Neigh | 0.02805 | 0.02805 | 0.02805 | 0.0 | 6.03 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 3.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.0453 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 679329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679329 -389.09292 -389.09292 -408.37036 -253.17901 -110.13687 -861.79521 -389.09292 0 679400 -389.1035 -389.1035 -51.268556 -123.60804 16.795451 -46.993078 -389.1035 0 679500 -389.10377 -389.10377 -1.9489168 -3.2303163 -4.5086908 1.8922568 -389.10377 0 679600 -389.1038 -389.1038 4.6272007 7.9347441 4.7962648 1.1505931 -389.1038 0 679700 -389.1038 -389.1038 0.42288701 3.2821797 -0.032221209 -1.9812974 -389.1038 0 679800 -389.10381 -389.10381 -0.045227997 -0.030872008 -0.024359075 -0.080452908 -389.10381 0 679900 -389.10381 -389.10381 -0.00048600169 -0.064119373 0.019468631 0.043192737 -389.10381 0 679958 -389.10381 -389.10381 0.0028758977 -0.00077472688 -0.01662301 0.02602543 -389.10381 0 Loop time of 0.387165 on 1 procs for 629 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 = -389.0929227 -389.103806078 -389.103806078 Force two-norm initial, final = 1.11807 3.71309e-05 Force max component initial, final = 1.02536 3.09714e-05 Final line search alpha, max atom move = 1 3.09714e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29482 | 0.29482 | 0.29482 | 0.0 | 76.15 Neigh | 0.042499 | 0.042499 | 0.042499 | 0.0 | 10.98 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 3.66 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.0351 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679958 -389.21649 -389.21649 -350.20007 -143.6253 -144.93393 -762.04098 -389.21649 0 680000 -389.22475 -389.22475 -3.8010582 7.0414083 15.208666 -33.653249 -389.22475 0 680100 -389.22503 -389.22503 -8.4252405 -1.5395308 -11.769094 -11.967097 -389.22503 0 680200 -389.22505 -389.22505 -3.6992333 -7.7558335 -2.6148482 -0.72701814 -389.22505 0 680300 -389.22507 -389.22507 2.4933003 0.52573684 5.0253027 1.9288613 -389.22507 0 680400 -389.22508 -389.22508 -0.26666717 -0.22318678 -0.17305258 -0.40376216 -389.22508 0 680500 -389.22508 -389.22508 -0.61337234 -0.2798745 -0.50308037 -1.0571621 -389.22508 0 680600 -389.22508 -389.22508 -0.52906017 -0.3763827 -0.29682566 -0.91397214 -389.22508 0 680700 -389.22508 -389.22508 -0.046291861 -0.01444406 -0.12388902 -0.00054250423 -389.22508 0 680797 -389.22508 -389.22508 2.2393594e-05 0.00025248149 -0.0024425017 0.002257201 -389.22508 0 Loop time of 0.508457 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 = -389.216489604 -389.225078101 -389.225078101 Force two-norm initial, final = 0.984118 4.78115e-06 Force max component initial, final = 0.905991 2.90243e-06 Final line search alpha, max atom move = 1 2.90243e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39305 | 0.39305 | 0.39305 | 0.0 | 77.30 Neigh | 0.050014 | 0.050014 | 0.050014 | 0.0 | 9.84 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 3.61 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.0463 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680797 -389.32952 -389.32952 -257.34613 -76.584439 -92.974157 -602.47981 -389.32952 0 680800 -389.33013 -389.33013 329.26377 129.34566 144.78246 713.66318 -389.33013 0 680900 -389.33554 -389.33554 -3.7943198 -4.408948 3.8659796 -10.839991 -389.33554 0 681000 -389.33556 -389.33556 -0.12840659 0.043753517 -0.20410709 -0.22486621 -389.33556 0 681100 -389.33556 -389.33556 -0.0074306304 -0.066940596 0.082784077 -0.038135372 -389.33556 0 681200 -389.33556 -389.33556 -0.0073254114 -0.041128165 0.01813616 0.0010157703 -389.33556 0 681300 -389.33556 -389.33556 -0.027863128 -0.032188675 -0.026231779 -0.025168931 -389.33556 0 681400 -389.33556 -389.33556 -0.0080068471 -0.0030962479 -0.016808213 -0.0041160804 -389.33556 0 681500 -389.33556 -389.33556 -0.00012716313 0.00033488892 -0.00086461806 0.00014823975 -389.33556 0 681600 -389.33556 -389.33556 0.00030169576 0.00033917342 0.00029178453 0.00027412933 -389.33556 0 681700 -389.33556 -389.33556 -2.1283851e-06 -2.1103797e-06 -2.3485318e-06 -1.9262437e-06 -389.33556 0 681722 -389.33556 -389.33556 -5.4624375e-09 -6.3724211e-08 3.7103512e-08 1.0233386e-08 -389.33556 0 Loop time of 0.525091 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329521959 -389.335560275 -389.335560275 Force two-norm initial, final = 0.776931 1.04342e-10 Force max component initial, final = 0.715884 7.56729e-11 Final line search alpha, max atom move = 1 7.56729e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 82.15 Neigh | 0.024562 | 0.024562 | 0.024562 | 0.0 | 4.68 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.39 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Other | | 0.05061 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 681722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681722 -389.42247 -389.42247 -205.98958 -65.382143 -93.077033 -459.50956 -389.42247 0 681800 -389.42655 -389.42655 0.33986416 15.780974 -3.6071462 -11.154235 -389.42655 0 681900 -389.42661 -389.42661 0.27252995 0.025462115 0.31990674 0.47222099 -389.42661 0 682000 -389.42661 -389.42661 0.62630561 -0.082693821 0.65434849 1.3072622 -389.42661 0 682100 -389.42661 -389.42661 0.49140928 0.57929333 0.31205518 0.58287933 -389.42661 0 682200 -389.42661 -389.42661 0.077881281 0.25714035 -0.16312509 0.13962858 -389.42661 0 682300 -389.42661 -389.42661 0.073857202 -0.065631558 0.048806501 0.23839666 -389.42661 0 682400 -389.42661 -389.42661 0.15206842 0.12640686 0.28353199 0.046266404 -389.42661 0 682500 -389.42661 -389.42661 0.0024347773 0.0045228842 -0.018480975 0.021262422 -389.42661 0 682593 -389.42661 -389.42661 -0.00091657668 0.0006639532 -0.0012419141 -0.0021717691 -389.42661 0 Loop time of 0.488261 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422474678 -389.426613169 -389.426613169 Force two-norm initial, final = 0.604246 3.13051e-06 Force max component initial, final = 0.545785 2.57981e-06 Final line search alpha, max atom move = 1 2.57981e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4068 | 0.4068 | 0.4068 | 0.0 | 83.32 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 3.42 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.13 Other | | 0.04769 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 682593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682593 -389.49209 -389.49209 -125.54322 -6.8847771 -97.109556 -272.63532 -389.49209 0 682600 -389.4936 -389.4936 -15.477249 -17.170985 -13.418144 -15.842619 -389.4936 0 682700 -389.494 -389.494 5.93024 6.7388964 5.6093936 5.4424299 -389.494 0 682800 -389.494 -389.494 0.12652174 0.08210523 0.27426498 0.023195012 -389.494 0 682900 -389.494 -389.494 0.14160204 -0.18676148 0.61525145 -0.0036838545 -389.494 0 683000 -389.494 -389.494 -0.067015275 0.051552409 -0.10717993 -0.1454183 -389.494 0 683100 -389.494 -389.494 0.0028985401 -0.043418637 0.01175212 0.040362138 -389.494 0 683200 -389.494 -389.494 -1.6824509e-05 -6.9294388e-05 0.00024944056 -0.0002306197 -389.494 0 683300 -389.494 -389.494 -1.412057e-06 -1.4842173e-06 -1.4047416e-06 -1.3472121e-06 -389.494 0 683301 -389.494 -389.494 -3.5160804e-05 -1.5909608e-05 -6.4115804e-05 -2.5456999e-05 -389.494 0 Loop time of 0.392333 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492089952 -389.494004459 -389.494004459 Force two-norm initial, final = 0.377713 8.44758e-08 Force max component initial, final = 0.323713 7.61197e-08 Final line search alpha, max atom move = 1 7.61197e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32987 | 0.32987 | 0.32987 | 0.0 | 84.08 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 2.61 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 3.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.14 Other | | 0.03868 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 683301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683301 -389.53014 -389.53014 -63.295182 61.152433 -31.400869 -219.63711 -389.53014 0 683400 -389.53075 -389.53075 2.0571869 -6.2064103 5.7981194 6.5798517 -389.53075 0 683500 -389.53075 -389.53075 0.55033328 0.46075251 0.58441715 0.60583018 -389.53075 0 683600 -389.53075 -389.53075 0.20154427 0.5104085 -0.0016914615 0.095915783 -389.53075 0 683700 -389.53075 -389.53075 -0.0037823979 -0.018203948 -0.0072771294 0.014133884 -389.53075 0 683800 -389.53075 -389.53075 0.0021374891 -0.0062339643 0.011076791 0.0015696404 -389.53075 0 683900 -389.53075 -389.53075 0.00019977772 0.00028173361 -2.7848796e-05 0.00034544834 -389.53075 0 683935 -389.53075 -389.53075 -6.934507e-05 -8.0505502e-05 -6.1984208e-05 -6.5545499e-05 -389.53075 0 Loop time of 0.35894 on 1 procs for 634 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 = -389.530136636 -389.530747942 -389.530747942 Force two-norm initial, final = 0.283472 1.44251e-07 Force max component initial, final = 0.260733 9.55429e-08 Final line search alpha, max atom move = 1 9.55429e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.295 | 0.295 | 0.295 | 0.0 | 82.19 Neigh | 0.016513 | 0.016513 | 0.016513 | 0.0 | 4.60 Comm | 0.01216 | 0.01216 | 0.01216 | 0.0 | 3.39 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.12 Other | | 0.03477 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 683935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683935 -389.53281 -389.53281 61.489866 85.746882 36.705278 62.017438 -389.53281 0 684000 -389.53294 -389.53294 1.0007795 1.7060174 0.43615828 0.86016286 -389.53294 0 684100 -389.53294 -389.53294 -0.0005314756 0.016920189 -0.03256851 0.014053894 -389.53294 0 684200 -389.53294 -389.53294 0.00032453568 -0.0078345941 0.019691242 -0.010883041 -389.53294 0 684223 -389.53294 -389.53294 0.0024953129 0.0024540103 0.0026354276 0.0023965009 -389.53294 0 Loop time of 0.157761 on 1 procs for 288 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 = -389.532814737 -389.532937994 -389.532937994 Force two-norm initial, final = 0.139618 5.83235e-06 Force max component initial, final = 0.101782 3.12847e-06 Final line search alpha, max atom move = 1 3.12847e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13554 | 0.13554 | 0.13554 | 0.0 | 85.91 Neigh | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.37 Comm | 0.0051453 | 0.0051453 | 0.0051453 | 0.0 | 3.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.15 Other | | 0.01621 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684223 -389.50494 -389.50494 76.028725 41.33308 50.849535 135.90356 -389.50494 0 684300 -389.50559 -389.50559 -1.1363416 -2.7787963 0.12905712 -0.7592857 -389.50559 0 684400 -389.5056 -389.5056 0.012654308 0.00033180639 0.010569391 0.027061727 -389.5056 0 684500 -389.5056 -389.5056 6.0767463e-05 0.0019104427 -0.0022163158 0.00048817556 -389.5056 0 684543 -389.5056 -389.5056 0.0017392128 0.0020666372 0.0011877507 0.0019632506 -389.5056 0 Loop time of 0.1872 on 1 procs for 320 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 = -389.504937504 -389.505597723 -389.505597723 Force two-norm initial, final = 0.205296 6.34679e-06 Force max component initial, final = 0.161329 2.45362e-06 Final line search alpha, max atom move = 1 2.45362e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15052 | 0.15052 | 0.15052 | 0.0 | 80.40 Neigh | 0.011998 | 0.011998 | 0.011998 | 0.0 | 6.41 Comm | 0.0065241 | 0.0065241 | 0.0065241 | 0.0 | 3.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.13 Other | | 0.01788 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 684543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684543 -389.45542 -389.45542 106.63923 8.2303181 74.070829 237.61654 -389.45542 0 684600 -389.45671 -389.45671 3.6731688 11.749846 18.198848 -18.929187 -389.45671 0 684700 -389.45674 -389.45674 -0.6284499 0.34541253 -1.2984464 -0.93231585 -389.45674 0 684800 -389.45674 -389.45674 -0.40133179 -0.48246762 -0.34043371 -0.38109404 -389.45674 0 684900 -389.45674 -389.45674 0.0063892494 -0.036767493 0.023004798 0.032930444 -389.45674 0 685000 -389.45674 -389.45674 -0.00081683978 -0.001139251 -0.00088858222 -0.00042268616 -389.45674 0 685100 -389.45674 -389.45674 3.0250752e-05 -1.995686e-06 9.0328053e-05 2.4198899e-06 -389.45674 0 685149 -389.45674 -389.45674 8.6790291e-08 5.2242436e-08 8.2801422e-07 -6.1988578e-07 -389.45674 0 Loop time of 0.344516 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455422596 -389.456739013 -389.456739013 Force two-norm initial, final = 0.326822 5.63175e-09 Force max component initial, final = 0.282103 1.41369e-09 Final line search alpha, max atom move = 1 1.41369e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28428 | 0.28428 | 0.28428 | 0.0 | 82.52 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 4.13 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 3.42 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.13 Other | | 0.03374 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 685149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685149 -389.39302 -389.39302 132.97062 -26.323028 90.24124 334.99366 -389.39302 0 685200 -389.39487 -389.39487 1.1194252 10.707507 -7.9945629 0.64533148 -389.39487 0 685300 -389.39491 -389.39491 -0.92731787 -0.87871944 -1.9284886 0.025254472 -389.39491 0 685400 -389.39491 -389.39491 -0.47071286 0.059713928 -1.1162947 -0.35555786 -389.39491 0 685500 -389.39491 -389.39491 -0.41745621 -0.74636927 -0.64587556 0.13987622 -389.39491 0 685600 -389.39491 -389.39491 -0.0010501396 3.8022306e-05 -0.00089849651 -0.0022899447 -389.39491 0 685603 -389.39491 -389.39491 -0.0022595272 -0.0044035133 0.0014640812 -0.0038391495 -389.39491 0 Loop time of 0.258106 on 1 procs for 454 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 = -389.393021852 -389.394906334 -389.394906334 Force two-norm initial, final = 0.443235 7.77526e-06 Force max component initial, final = 0.397771 5.23038e-06 Final line search alpha, max atom move = 1 5.23038e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21291 | 0.21291 | 0.21291 | 0.0 | 82.49 Neigh | 0.010762 | 0.010762 | 0.010762 | 0.0 | 4.17 Comm | 0.0087883 | 0.0087883 | 0.0087883 | 0.0 | 3.40 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.12 Other | | 0.02528 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 685603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685603 -389.32697 -389.32697 125.44536 -56.392344 75.141608 357.58681 -389.32697 0 685700 -389.32884 -389.32884 -2.0713472 -2.3940498 -1.8473447 -1.972647 -389.32884 0 685800 -389.32885 -389.32885 0.069567576 0.02706937 0.049866051 0.13176731 -389.32885 0 685900 -389.32885 -389.32885 0.0037995889 -0.032861911 0.012362939 0.031897739 -389.32885 0 686000 -389.32885 -389.32885 -0.015876783 -0.018791027 -0.010288699 -0.018550624 -389.32885 0 686100 -389.32885 -389.32885 -1.4274929e-05 -4.7698111e-05 0.00011335743 -0.00010848411 -389.32885 0 686200 -389.32885 -389.32885 -1.2506493e-07 1.0638247e-07 -2.8232516e-07 -1.992521e-07 -389.32885 0 686300 -389.32885 -389.32885 -2.5923536e-09 -3.6819607e-09 -2.1481412e-09 -1.9469589e-09 -389.32885 0 686334 -389.32885 -389.32885 3.7160441e-09 3.9567055e-09 3.8399187e-09 3.3515083e-09 -389.32885 0 Loop time of 0.416383 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326969106 -389.32885231 -389.32885231 Force two-norm initial, final = 0.466396 9.12209e-12 Force max component initial, final = 0.42468 4.7006e-12 Final line search alpha, max atom move = 1 4.7006e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3448 | 0.3448 | 0.3448 | 0.0 | 82.81 Neigh | 0.016573 | 0.016573 | 0.016573 | 0.0 | 3.98 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 3.35 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04042 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 686334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686334 -389.2641 -389.2641 102.70148 -73.404938 57.300498 324.20889 -389.2641 0 686400 -389.2655 -389.2655 8.4093017 8.8268148 7.8136272 8.587463 -389.2655 0 686500 -389.26556 -389.26556 -5.0229042 -5.2822749 -4.7613089 -5.0251288 -389.26556 0 686600 -389.26556 -389.26556 -0.93732107 1.1267192 -1.6944267 -2.2442557 -389.26556 0 686700 -389.26556 -389.26556 0.0015154775 -0.0087243801 0.0157787 -0.0025078875 -389.26556 0 686800 -389.26556 -389.26556 -4.440285e-05 -0.0022406952 0.0017030413 0.0004044454 -389.26556 0 686900 -389.26556 -389.26556 1.4071183e-05 1.988121e-05 2.4302196e-05 -1.9698589e-06 -389.26556 0 686977 -389.26556 -389.26556 -3.2190612e-08 -5.2095735e-07 2.3918639e-07 1.8519912e-07 -389.26556 0 Loop time of 0.366619 on 1 procs for 643 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 = -389.264096667 -389.265558411 -389.265558411 Force two-norm initial, final = 0.423293 7.69224e-10 Force max component initial, final = 0.385113 6.18995e-10 Final line search alpha, max atom move = 1 6.18995e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30008 | 0.30008 | 0.30008 | 0.0 | 81.85 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 4.99 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 3.42 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03516 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 686977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686977 -389.2097 -389.2097 104.32749 -30.676033 53.048131 290.61036 -389.2097 0 687000 -389.21067 -389.21067 -0.92258775 3.4719668 -6.315647 0.075916936 -389.21067 0 687100 -389.2108 -389.2108 -0.42374084 -0.68237746 -0.4573013 -0.13154376 -389.2108 0 687200 -389.2108 -389.2108 0.013539373 0.027857748 0.014838676 -0.0020783065 -389.2108 0 687300 -389.2108 -389.2108 0.036758893 -0.01709857 0.05708169 0.070293557 -389.2108 0 687400 -389.2108 -389.2108 0.01955923 -0.020751201 0.085676643 -0.0062477521 -389.2108 0 687458 -389.2108 -389.2108 -0.00311014 -0.0010995703 -0.0043024316 -0.0039284182 -389.2108 0 Loop time of 0.276622 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209695475 -389.210799684 -389.210799684 Force two-norm initial, final = 0.371627 7.20146e-06 Force max component initial, final = 0.34526 5.11264e-06 Final line search alpha, max atom move = 1 5.11264e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.225 | 0.225 | 0.225 | 0.0 | 81.34 Neigh | 0.01537 | 0.01537 | 0.01537 | 0.0 | 5.56 Comm | 0.0094991 | 0.0094991 | 0.0094991 | 0.0 | 3.43 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.13 Other | | 0.02633 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 687458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687458 -389.16778 -389.16778 112.18856 32.047903 38.035389 266.48237 -389.16778 0 687500 -389.16857 -389.16857 -2.6243866 2.9355627 -4.5816184 -6.2271042 -389.16857 0 687600 -389.16862 -389.16862 4.707053 4.4393159 2.1457636 7.5360795 -389.16862 0 687700 -389.16862 -389.16862 -0.19910573 -0.16088031 -0.096329456 -0.34010744 -389.16862 0 687800 -389.16862 -389.16862 -0.09784406 0.10021582 -0.28075787 -0.11299012 -389.16862 0 687900 -389.16862 -389.16862 0.11675203 0.13486314 0.11152667 0.10386628 -389.16862 0 688000 -389.16862 -389.16862 0.0092160798 -0.054087084 -0.0017034068 0.08343873 -389.16862 0 688100 -389.16862 -389.16862 -0.0017332173 0.0057622318 -0.019732334 0.0087704508 -389.16862 0 688200 -389.16862 -389.16862 -0.0006086418 0.0025632546 -0.0024318713 -0.0019573087 -389.16862 0 688300 -389.16862 -389.16862 0.00094673488 0.00090859538 0.00098949634 0.00094211294 -389.16862 0 688400 -389.16862 -389.16862 -5.8274287e-05 -7.7000558e-05 -4.9750175e-05 -4.8072127e-05 -389.16862 0 688500 -389.16862 -389.16862 4.3416746e-06 4.6999589e-06 4.7946283e-06 3.5304365e-06 -389.16862 0 688600 -389.16862 -389.16862 1.7799951e-07 1.7633685e-07 1.7946525e-07 1.7819641e-07 -389.16862 0 688700 -389.16862 -389.16862 -3.1617287e-09 -2.2100431e-09 -6.402743e-09 -8.7240015e-10 -389.16862 0 688773 -389.16862 -389.16862 3.4530698e-09 5.2736933e-09 6.5810543e-10 4.4274107e-09 -389.16862 0 Loop time of 0.722864 on 1 procs for 1315 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167781357 -389.168617178 -389.168617178 Force two-norm initial, final = 0.337167 9.06557e-12 Force max component initial, final = 0.316648 6.2674e-12 Final line search alpha, max atom move = 1 6.2674e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61423 | 0.61423 | 0.61423 | 0.0 | 84.97 Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 1.66 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 3.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.13 Other | | 0.0719 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 688773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688773 -389.13635 -389.13635 69.30661 -8.5838878 7.2523823 209.25134 -389.13635 0 688800 -389.13677 -389.13677 1.8527713 4.8624114 1.8644028 -1.1685003 -389.13677 0 688900 -389.13683 -389.13683 -1.0014761 -2.872692 1.5211197 -1.6528562 -389.13683 0 689000 -389.13683 -389.13683 0.21322908 0.2819447 0.30761419 0.050128357 -389.13683 0 689100 -389.13683 -389.13683 0.084694554 0.18554064 -0.098379003 0.16692203 -389.13683 0 689200 -389.13683 -389.13683 0.062578991 0.069586971 0.045052231 0.073097769 -389.13683 0 689300 -389.13683 -389.13683 0.020269808 0.017309301 0.023125234 0.02037489 -389.13683 0 689332 -389.13683 -389.13683 0.00028890779 -0.0039211197 0.0018336177 0.0029542254 -389.13683 0 Loop time of 0.318794 on 1 procs for 559 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 = -389.136353644 -389.13682634 -389.13682634 Force two-norm initial, final = 0.259131 7.17744e-06 Force max component initial, final = 0.248684 4.66062e-06 Final line search alpha, max atom move = 1 4.66062e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26062 | 0.26062 | 0.26062 | 0.0 | 81.75 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 5.09 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 3.44 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.13 Other | | 0.03053 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689332 -389.11595 -389.11595 131.59032 159.47616 17.714884 217.57993 -389.11595 0 689400 -389.11638 -389.11638 -0.060164394 -0.3535339 -0.4359537 0.60899442 -389.11638 0 689500 -389.11639 -389.11639 0.0082725249 0.027439937 -0.096641134 0.094018772 -389.11639 0 689600 -389.11639 -389.11639 0.062514796 0.040079202 0.13044289 0.017022293 -389.11639 0 689700 -389.11639 -389.11639 0.0067058036 0.0095994311 0.0033033364 0.0072146432 -389.11639 0 689800 -389.11639 -389.11639 -0.002540481 -0.002382468 -0.0034276808 -0.0018112941 -389.11639 0 689900 -389.11639 -389.11639 -1.8200328e-06 -1.1700329e-06 -3.1801288e-06 -1.1099366e-06 -389.11639 0 689955 -389.11639 -389.11639 3.7335677e-08 -9.8811886e-08 6.2688098e-08 1.4813082e-07 -389.11639 0 Loop time of 0.351289 on 1 procs for 623 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 = -389.115946087 -389.11639199 -389.11639199 Force two-norm initial, final = 0.327189 1.61662e-09 Force max component initial, final = 0.258611 5.0414e-10 Final line search alpha, max atom move = 1 5.0414e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29156 | 0.29156 | 0.29156 | 0.0 | 83.00 Neigh | 0.012573 | 0.012573 | 0.012573 | 0.0 | 3.58 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 3.38 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.14 Other | | 0.0347 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 689955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689955 -389.10736 -389.10736 65.463649 44.400126 4.677978 147.31284 -389.10736 0 690000 -389.10749 -389.10749 0.69096024 1.2956978 0.37430427 0.40287859 -389.10749 0 690100 -389.1075 -389.1075 -0.12860775 -0.11940158 -0.096382721 -0.17003895 -389.1075 0 690200 -389.1075 -389.1075 0.014375295 0.00116561 0.028013462 0.013946814 -389.1075 0 690300 -389.1075 -389.1075 0.01151907 0.0062573615 0.018611283 0.0096885642 -389.1075 0 690400 -389.1075 -389.1075 -0.000463616 -0.001363618 0.00040649041 -0.00043372042 -389.1075 0 690436 -389.1075 -389.1075 -0.00047208475 -0.00035884327 -0.00050433415 -0.00055307682 -389.1075 0 Loop time of 0.265602 on 1 procs for 481 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 = -389.107364233 -389.107499533 -389.107499533 Force two-norm initial, final = 0.184583 1.03576e-06 Force max component initial, final = 0.175127 6.57471e-07 Final line search alpha, max atom move = 1 6.57471e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22063 | 0.22063 | 0.22063 | 0.0 | 83.07 Neigh | 0.0086784 | 0.0086784 | 0.0086784 | 0.0 | 3.27 Comm | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 3.44 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.14 Other | | 0.02671 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 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 : 690436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690436 -389.10762 -389.10762 -30.322081 -135.66383 -18.285891 62.983475 -389.10762 0 690500 -389.10769 -389.10769 -0.15291737 -0.93101001 -2.1273415 2.5995994 -389.10769 0 690600 -389.10769 -389.10769 -0.021503388 0.022485341 -0.10552678 0.018531275 -389.10769 0 690700 -389.10769 -389.10769 -0.0035797855 -0.012347273 -0.0013342602 0.0029421764 -389.10769 0 690722 -389.10769 -389.10769 0.006558556 0.0054617837 0.0077391991 0.0064746851 -389.10769 0 Loop time of 0.159749 on 1 procs for 286 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 = -389.107616053 -389.107686455 -389.107686455 Force two-norm initial, final = 0.181168 1.45597e-05 Force max component initial, final = 0.161295 9.201e-06 Final line search alpha, max atom move = 1 9.201e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13165 | 0.13165 | 0.13165 | 0.0 | 82.41 Neigh | 0.0063956 | 0.0063956 | 0.0063956 | 0.0 | 4.00 Comm | 0.0054963 | 0.0054963 | 0.0054963 | 0.0 | 3.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.14 Other | | 0.01595 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 690722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690722 -389.12019 -389.12019 -4.8256081 -65.241144 -5.4131074 56.177427 -389.12019 0 690800 -389.12031 -389.12031 0.82954165 0.82144729 0.91743813 0.74973953 -389.12031 0 690900 -389.12032 -389.12032 -0.099357133 -0.041097621 -0.096026426 -0.16094735 -389.12032 0 691000 -389.12032 -389.12032 -0.0053950883 -0.0063977006 -0.0049774495 -0.0048101148 -389.12032 0 691062 -389.12032 -389.12032 0.0024491467 0.0022877705 0.0026104728 0.0024491969 -389.12032 0 Loop time of 0.187566 on 1 procs for 340 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 = -389.120192477 -389.120315269 -389.120315269 Force two-norm initial, final = 0.111761 5.32553e-06 Force max component initial, final = 0.0775649 3.10357e-06 Final line search alpha, max atom move = 1 3.10357e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15613 | 0.15613 | 0.15613 | 0.0 | 83.24 Neigh | 0.0062406 | 0.0062406 | 0.0062406 | 0.0 | 3.33 Comm | 0.0063596 | 0.0063596 | 0.0063596 | 0.0 | 3.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.12 Other | | 0.01858 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 691062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691062 -389.1433 -389.1433 46.266154 65.199823 2.678065 70.920573 -389.1433 0 691100 -389.14346 -389.14346 -3.3797797 -19.144769 13.304825 -4.2993952 -389.14346 0 691200 -389.14346 -389.14346 0.43970223 0.4809504 1.2767453 -0.43858896 -389.14346 0 691300 -389.14347 -389.14347 0.035735088 0.10057946 -0.32885259 0.3354784 -389.14347 0 691400 -389.14347 -389.14347 0.26193646 0.30104783 0.32059532 0.16416624 -389.14347 0 691500 -389.14347 -389.14347 -0.019535654 -0.030905648 -0.034985189 0.007283876 -389.14347 0 691580 -389.14347 -389.14347 -0.0020617572 -0.001929246 -0.0020624342 -0.0021935915 -389.14347 0 Loop time of 0.280722 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143301823 -389.143465438 -389.143465438 Force two-norm initial, final = 0.125725 4.25916e-06 Force max component initial, final = 0.0843171 2.6079e-06 Final line search alpha, max atom move = 1 2.6079e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23805 | 0.23805 | 0.23805 | 0.0 | 84.80 Neigh | 0.0045176 | 0.0045176 | 0.0045176 | 0.0 | 1.61 Comm | 0.0092282 | 0.0092282 | 0.0092282 | 0.0 | 3.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.14 Other | | 0.02846 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691580 -389.17869 -389.17869 -22.744318 -28.18582 -29.667726 -10.379408 -389.17869 0 691600 -389.17903 -389.17903 -2.3378592 -5.1313817 0.56228853 -2.4444845 -389.17903 0 691700 -389.17903 -389.17903 -0.034505619 -0.072291335 -0.018110007 -0.013115515 -389.17903 0 691800 -389.17903 -389.17903 -0.016732201 -0.042537758 -0.0065219406 -0.0011369027 -389.17903 0 691900 -389.17903 -389.17903 -0.00076492836 -0.0014985849 -0.00015840598 -0.00063779422 -389.17903 0 692000 -389.17903 -389.17903 -9.3723283e-06 -3.9767997e-05 1.7831867e-05 -6.1808551e-06 -389.17903 0 692100 -389.17903 -389.17903 -6.4350715e-08 -3.0561753e-07 -1.8941783e-08 1.3150716e-07 -389.17903 0 692200 -389.17903 -389.17903 -2.6055862e-08 -4.6461217e-08 -4.1252246e-08 9.5458763e-09 -389.17903 0 692224 -389.17903 -389.17903 -3.5861685e-09 -5.1286172e-09 -1.8453859e-09 -3.7845024e-09 -389.17903 0 Loop time of 0.344234 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178690292 -389.179034925 -389.179034925 Force two-norm initial, final = 0.0913294 1.57135e-11 Force max component initial, final = 0.0352739 6.09792e-12 Final line search alpha, max atom move = 1 6.09792e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29445 | 0.29445 | 0.29445 | 0.0 | 85.54 Neigh | 0.0028653 | 0.0028653 | 0.0028653 | 0.0 | 0.83 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 3.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.0351 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 692224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692224 -389.22405 -389.22405 -88.520855 -1.2168788 -55.394642 -208.95104 -389.22405 0 692300 -389.22487 -389.22487 -2.3401765 -5.3184896 0.69291666 -2.3949564 -389.22487 0 692400 -389.22488 -389.22488 4.158295e-05 0.015266199 0.052696577 -0.067838028 -389.22488 0 692500 -389.22488 -389.22488 0.0052487958 0.010325962 0.033481594 -0.028061169 -389.22488 0 692600 -389.22488 -389.22488 2.6856746e-05 -0.00014599872 -0.0001851897 0.00041175866 -389.22488 0 692700 -389.22488 -389.22488 -9.9790791e-10 -1.3830985e-06 3.7870568e-07 1.0013991e-06 -389.22488 0 692800 -389.22488 -389.22488 1.8094117e-07 2.8742843e-07 1.1211592e-07 1.4327915e-07 -389.22488 0 692900 -389.22488 -389.22488 -1.1573723e-07 -1.0177857e-07 -7.3162714e-08 -1.722704e-07 -389.22488 0 693000 -389.22488 -389.22488 1.7484212e-08 5.0739951e-09 2.5447036e-08 2.1931605e-08 -389.22488 0 693012 -389.22488 -389.22488 9.8572567e-09 1.354491e-08 3.6125298e-09 1.241433e-08 -389.22488 0 Loop time of 0.429653 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2240545 -389.224879241 -389.224879241 Force two-norm initial, final = 0.275817 2.30696e-11 Force max component initial, final = 0.248427 1.61014e-11 Final line search alpha, max atom move = 1 1.61014e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36024 | 0.36024 | 0.36024 | 0.0 | 83.84 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 2.65 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 3.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.13 Other | | 0.04291 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 693012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693012 -389.27419 -389.27419 -90.914662 10.599643 -62.649136 -220.69449 -389.27419 0 693100 -389.27523 -389.27523 -0.353451 -0.3821907 -0.35191908 -0.32624323 -389.27523 0 693200 -389.27523 -389.27523 0.12449484 0.22651105 0.12504207 0.021931399 -389.27523 0 693300 -389.27523 -389.27523 0.01517195 -0.015547307 -0.00016279648 0.061225953 -389.27523 0 693400 -389.27523 -389.27523 -0.00020324876 -0.00020657726 -0.00071454529 0.00031137626 -389.27523 0 693500 -389.27523 -389.27523 3.6727261e-05 0.00011334233 -7.223117e-05 6.9070627e-05 -389.27523 0 693600 -389.27523 -389.27523 1.8650515e-08 1.435757e-07 1.1497477e-07 -2.0259893e-07 -389.27523 0 693700 -389.27523 -389.27523 -3.3092102e-08 -1.2892599e-08 7.1456053e-08 -1.5783976e-07 -389.27523 0 693783 -389.27523 -389.27523 3.3952123e-10 5.580013e-10 4.0629995e-09 -3.6024371e-09 -389.27523 0 Loop time of 0.42116 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27419484 -389.275231975 -389.275231975 Force two-norm initial, final = 0.295268 8.76881e-12 Force max component initial, final = 0.262355 4.82936e-12 Final line search alpha, max atom move = 1 4.82936e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3543 | 0.3543 | 0.3543 | 0.0 | 84.13 Neigh | 0.0099299 | 0.0099299 | 0.0099299 | 0.0 | 2.36 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 3.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.13 Other | | 0.04221 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 693783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693783 -389.32447 -389.32447 -204.9867 -81.979266 -78.669482 -454.31135 -389.32447 0 693800 -389.3266 -389.3266 -78.669112 79.830679 -216.37159 -99.466431 -389.3266 0 693900 -389.3271 -389.3271 3.0516412 10.575106 3.5638369 -4.9840196 -389.3271 0 694000 -389.32711 -389.32711 -0.21954179 -0.56463743 0.54875278 -0.64274073 -389.32711 0 694100 -389.32711 -389.32711 -0.54078336 -0.51950119 -0.32430775 -0.77854113 -389.32711 0 694200 -389.32711 -389.32711 -0.31271674 -0.3212765 -0.26579298 -0.35108075 -389.32711 0 694300 -389.32711 -389.32711 -0.031105024 -0.072711211 0.012655602 -0.033259463 -389.32711 0 694400 -389.32711 -389.32711 -0.016224278 -0.055646127 0.021652714 -0.01467942 -389.32711 0 694500 -389.32711 -389.32711 -0.08693397 -0.099429601 -0.089417393 -0.071954916 -389.32711 0 694600 -389.32711 -389.32711 -0.0041831627 -0.0054535877 0.0013494256 -0.0084453259 -389.32711 0 694604 -389.32711 -389.32711 -0.00028811797 -0.0016998999 0.00084286834 -7.3223272e-06 -389.32711 0 Loop time of 0.459776 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 = -389.324473423 -389.327110832 -389.327110832 Force two-norm initial, final = 0.574058 5.98007e-06 Force max component initial, final = 0.54 2.0197e-06 Final line search alpha, max atom move = 1 2.0197e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37792 | 0.37792 | 0.37792 | 0.0 | 82.20 Neigh | 0.019505 | 0.019505 | 0.019505 | 0.0 | 4.24 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 3.46 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.14 Other | | 0.04572 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 694604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694604 -389.37515 -389.37515 -187.45742 -72.407312 -80.83854 -409.1264 -389.37515 0 694700 -389.37729 -389.37729 -26.472818 -28.958439 -28.933637 -21.526376 -389.37729 0 694800 -389.37733 -389.37733 -1.5585596 0.22522904 -2.1315092 -2.7693987 -389.37733 0 694900 -389.37733 -389.37733 -0.41581427 -0.49387494 -0.95274773 0.19917986 -389.37733 0 695000 -389.37734 -389.37734 0.30576187 0.34018404 0.32990675 0.24719483 -389.37734 0 695100 -389.37734 -389.37734 0.024989295 -0.0040801039 0.041890438 0.037157549 -389.37734 0 695200 -389.37734 -389.37734 4.3475087e-05 0.00048216403 -0.00058967773 0.00023793896 -389.37734 0 695300 -389.37734 -389.37734 2.0010338e-07 -1.6139503e-06 1.1226988e-06 1.0915617e-06 -389.37734 0 695400 -389.37734 -389.37734 2.1731691e-08 2.17647e-08 2.1733281e-08 2.1697092e-08 -389.37734 0 695412 -389.37734 -389.37734 1.8734855e-09 -1.162922e-08 2.8281737e-07 -2.6556769e-07 -389.37734 0 Loop time of 0.460682 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375147331 -389.377335047 -389.377335047 Force two-norm initial, final = 0.520756 4.63361e-10 Force max component initial, final = 0.486116 3.35914e-10 Final line search alpha, max atom move = 1 3.35914e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36779 | 0.36779 | 0.36779 | 0.0 | 79.84 Neigh | 0.030295 | 0.030295 | 0.030295 | 0.0 | 6.58 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 3.60 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.13 Other | | 0.04529 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695412 -389.41497 -389.41497 -121.83703 -56.192003 -61.775234 -247.54385 -389.41497 0 695500 -389.41602 -389.41602 -14.118925 -12.520611 -14.718193 -15.117972 -389.41602 0 695600 -389.41602 -389.41602 -0.05704325 -0.096566624 -0.052185158 -0.022377967 -389.41602 0 695700 -389.41602 -389.41602 -0.028729073 0.041014412 -0.18610081 0.058899176 -389.41602 0 695800 -389.41602 -389.41602 -2.5132528e-05 -0.00026947281 -0.00012411581 0.00031819104 -389.41602 0 695900 -389.41602 -389.41602 9.3279549e-07 -1.654335e-05 3.0434459e-05 -1.1092723e-05 -389.41602 0 696000 -389.41602 -389.41602 -7.2934843e-07 -7.9251788e-07 -5.3424742e-07 -8.6127998e-07 -389.41602 0 696100 -389.41602 -389.41602 -4.983632e-09 -2.43722e-09 -1.0460646e-08 -2.0530302e-09 -389.41602 0 696181 -389.41602 -389.41602 5.0344689e-09 6.9293283e-09 -8.5538554e-09 1.6727934e-08 -389.41602 0 Loop time of 0.425565 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 = -389.414972098 -389.41602451 -389.41602451 Force two-norm initial, final = 0.326645 2.41666e-11 Force max component initial, final = 0.294037 1.9871e-11 Final line search alpha, max atom move = 1 1.9871e-11 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34862 | 0.34862 | 0.34862 | 0.0 | 81.92 Neigh | 0.018722 | 0.018722 | 0.018722 | 0.0 | 4.40 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 3.50 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.14 Other | | 0.04265 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 696181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696181 -389.43431 -389.43431 -40.442273 -43.942402 -18.818556 -58.565862 -389.43431 0 696200 -389.4345 -389.4345 -21.321138 -17.419498 -29.364561 -17.179354 -389.4345 0 696300 -389.43452 -389.43452 -0.025426745 0.21598788 0.26917663 -0.56144475 -389.43452 0 696400 -389.43452 -389.43452 0.033254559 0.10437595 0.050905846 -0.055518117 -389.43452 0 696500 -389.43452 -389.43452 0.044035425 0.13456091 0.1137827 -0.11623733 -389.43452 0 696600 -389.43452 -389.43452 0.052212646 0.076653088 0.09541976 -0.015434911 -389.43452 0 696700 -389.43452 -389.43452 -0.00078728082 -0.00093710703 -0.00091630712 -0.0005084283 -389.43452 0 696800 -389.43452 -389.43452 2.4453586e-05 2.903181e-05 3.0478976e-05 1.3849971e-05 -389.43452 0 696900 -389.43452 -389.43452 3.7556343e-06 4.2810737e-06 3.6158255e-06 3.3700037e-06 -389.43452 0 697000 -389.43452 -389.43452 -2.0888337e-08 1.7013643e-08 1.5444941e-07 -2.3412807e-07 -389.43452 0 697100 -389.43452 -389.43452 7.183643e-09 -4.0170548e-09 1.3039303e-08 1.2528681e-08 -389.43452 0 697132 -389.43452 -389.43452 -1.0902996e-10 2.9504235e-09 -3.258511e-09 -1.9002381e-11 -389.43452 0 Loop time of 0.512775 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434308903 -389.434521775 -389.434521775 Force two-norm initial, final = 0.102945 5.54919e-12 Force max component initial, final = 0.0695525 3.86945e-12 Final line search alpha, max atom move = 1 3.86945e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43457 | 0.43457 | 0.43457 | 0.0 | 84.75 Neigh | 0.0076613 | 0.0076613 | 0.0076613 | 0.0 | 1.49 Comm | 0.017119 | 0.017119 | 0.017119 | 0.0 | 3.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.14 Other | | 0.05259 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 697132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697132 -389.42975 -389.42975 -44.397184 -68.852037 4.8921832 -69.231696 -389.42975 0 697200 -389.42977 -389.42977 0.61078338 0.91791067 1.0413151 -0.1268756 -389.42977 0 697300 -389.42977 -389.42977 -0.20126579 -0.30906877 -0.17453932 -0.12018927 -389.42977 0 697400 -389.42977 -389.42977 -0.18055023 -0.090118897 -0.18567454 -0.26585724 -389.42977 0 697500 -389.42977 -389.42977 -0.0025572767 -0.0065237455 -0.0025737306 0.0014256459 -389.42977 0 697600 -389.42977 -389.42977 -0.00052201222 -0.00065578508 -0.00026598876 -0.00064426281 -389.42977 0 697700 -389.42977 -389.42977 -6.6658997e-06 -5.2230601e-06 -6.9140555e-06 -7.8605836e-06 -389.42977 0 697800 -389.42977 -389.42977 -2.9403729e-07 -3.2520061e-07 -2.2893856e-07 -3.2797269e-07 -389.42977 0 697844 -389.42977 -389.42977 3.871839e-09 -2.8041625e-10 3.375011e-09 8.5209223e-09 -389.42977 0 Loop time of 0.38077 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429745185 -389.429772156 -389.429772156 Force two-norm initial, final = 0.116411 2.59744e-11 Force max component initial, final = 0.0822125 1.01185e-11 Final line search alpha, max atom move = 1 1.01185e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32191 | 0.32191 | 0.32191 | 0.0 | 84.54 Neigh | 0.0066781 | 0.0066781 | 0.0066781 | 0.0 | 1.75 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 3.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.13 Other | | 0.03876 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 697844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697844 -389.39644 -389.39644 25.620244 -6.4777177 50.968876 32.369574 -389.39644 0 697900 -389.39699 -389.39699 0.074155104 -0.04668646 0.21785629 0.051295484 -389.39699 0 698000 -389.39699 -389.39699 -3.5171904e-05 0.021528436 0.011565267 -0.033199219 -389.39699 0 698100 -389.39699 -389.39699 0.0033452435 -0.0071907395 0.04327978 -0.02605331 -389.39699 0 698200 -389.39699 -389.39699 0.00022923893 0.00055032811 -0.00062717673 0.00076456542 -389.39699 0 698300 -389.39699 -389.39699 5.731411e-06 -0.00038077136 -7.7724311e-05 0.0004756899 -389.39699 0 698400 -389.39699 -389.39699 -5.0315365e-07 -6.5927764e-07 -6.0001956e-07 -2.5016375e-07 -389.39699 0 698500 -389.39699 -389.39699 -3.8219534e-08 7.5044149e-09 -7.8342126e-08 -4.382089e-08 -389.39699 0 698600 -389.39699 -389.39699 -1.4680677e-09 -2.9039067e-09 1.5543132e-09 -3.0546095e-09 -389.39699 0 698630 -389.39699 -389.39699 2.002302e-09 2.9552882e-09 2.8332944e-09 2.183233e-10 -389.39699 0 Loop time of 0.413758 on 1 procs for 786 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 = -389.396435799 -389.396993727 -389.396993727 Force two-norm initial, final = 0.122567 5.42063e-12 Force max component initial, final = 0.0605217 3.50951e-12 Final line search alpha, max atom move = 1 3.50951e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35596 | 0.35596 | 0.35596 | 0.0 | 86.03 Neigh | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Comm | 0.013636 | 0.013636 | 0.013636 | 0.0 | 3.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.15 Other | | 0.04296 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 698630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698630 -389.33327 -389.33327 211.2569 157.14425 112.46072 364.16574 -389.33327 0 698700 -389.33605 -389.33605 -3.5412467 -11.689573 11.212235 -10.146403 -389.33605 0 698800 -389.33607 -389.33607 0.33225758 -0.47415918 6.4660759 -4.9951439 -389.33607 0 698900 -389.33607 -389.33607 -0.31343871 0.27759041 -0.18557438 -1.0323322 -389.33607 0 699000 -389.33607 -389.33607 -0.026154574 -0.0212186 -0.031185522 -0.026059599 -389.33607 0 699100 -389.33607 -389.33607 0.0067814609 0.016272064 0.0025701496 0.0015021694 -389.33607 0 699200 -389.33607 -389.33607 4.0056804e-05 -0.00032979485 0.0005539937 -0.00010402843 -389.33607 0 699300 -389.33607 -389.33607 -4.0787736e-06 -2.2784478e-06 -4.3642301e-06 -5.5936429e-06 -389.33607 0 699400 -389.33607 -389.33607 1.8826081e-08 1.8421089e-08 1.6178263e-08 2.1878891e-08 -389.33607 0 699438 -389.33607 -389.33607 1.286694e-09 -1.6459685e-08 1.5490223e-08 4.8295433e-09 -389.33607 0 Loop time of 0.449353 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333268294 -389.336071354 -389.336071354 Force two-norm initial, final = 0.531502 3.30017e-11 Force max component initial, final = 0.432434 1.95513e-11 Final line search alpha, max atom move = 1 1.95513e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3655 | 0.3655 | 0.3655 | 0.0 | 81.34 Neigh | 0.023162 | 0.023162 | 0.023162 | 0.0 | 5.15 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 3.50 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.13 Other | | 0.04431 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 699438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699438 -389.24609 -389.24609 243.58566 119.21404 59.003511 552.53943 -389.24609 0 699500 -389.25074 -389.25074 72.27356 21.580945 62.38673 132.853 -389.25074 0 699600 -389.25081 -389.25081 -0.21256495 -2.798827 0.44466733 1.7164648 -389.25081 0 699700 -389.25081 -389.25081 -0.34279307 -0.44801821 -0.38238412 -0.19797688 -389.25081 0 699800 -389.25081 -389.25081 -0.050468052 0.013555076 -0.064725215 -0.10023402 -389.25081 0 699900 -389.25081 -389.25081 0.0010291156 -0.0045069294 -0.0033984935 0.01099277 -389.25081 0 700000 -389.25081 -389.25081 0.00057262963 0.0021991865 0.0012738124 -0.00175511 -389.25081 0 700100 -389.25081 -389.25081 0.00058543831 0.00044768771 0.00037132265 0.00093730455 -389.25081 0 700200 -389.25081 -389.25081 -2.560509e-07 -1.5920709e-06 1.4822226e-06 -6.5830446e-07 -389.25081 0 700300 -389.25081 -389.25081 7.3230422e-11 4.1679581e-10 2.3660371e-09 -2.5631417e-09 -389.25081 0 700392 -389.25081 -389.25081 3.3538083e-09 3.3046928e-09 3.8911065e-09 2.8656256e-09 -389.25081 0 Loop time of 0.521854 on 1 procs for 954 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 = -389.246085569 -389.250812831 -389.250812831 Force two-norm initial, final = 0.725131 8.31903e-12 Force max component initial, final = 0.656292 4.62291e-12 Final line search alpha, max atom move = 1 4.62291e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43213 | 0.43213 | 0.43213 | 0.0 | 82.81 Neigh | 0.018712 | 0.018712 | 0.018712 | 0.0 | 3.59 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 3.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05239 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 700392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700392 -389.14013 -389.14013 330.53792 155.71615 104.21387 731.68374 -389.14013 0 700400 -389.14541 -389.14541 20.278201 208.11589 185.81102 -333.09231 -389.14541 0 700500 -389.14732 -389.14732 -4.7179385 -5.4798294 -4.2886288 -4.3853574 -389.14732 0 700600 -389.14736 -389.14736 -0.45482273 -0.45947544 -0.48137611 -0.42361664 -389.14736 0 700700 -389.14736 -389.14736 -0.33747089 -0.3189586 -0.35727507 -0.33617902 -389.14736 0 700800 -389.14736 -389.14736 -0.036870042 -0.20851754 -0.021388633 0.11929604 -389.14736 0 700900 -389.14736 -389.14736 -0.0014286168 0.0010681282 -0.012796545 0.0074425662 -389.14736 0 701000 -389.14736 -389.14736 0.0022477742 -0.0037616949 0.0027300508 0.0077749666 -389.14736 0 701100 -389.14736 -389.14736 -5.093698e-05 0.0010543614 0.0014768616 -0.0026840339 -389.14736 0 701200 -389.14736 -389.14736 -1.3745597e-06 4.2721611e-05 -3.5292637e-05 -1.1552652e-05 -389.14736 0 701300 -389.14736 -389.14736 6.2302658e-09 9.1945854e-09 5.5440681e-09 3.9521439e-09 -389.14736 0 701340 -389.14736 -389.14736 -2.8433774e-09 -1.9847727e-09 -2.5450216e-09 -4.0003379e-09 -389.14736 0 Loop time of 0.528723 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140125145 -389.147359744 -389.147359744 Force two-norm initial, final = 0.951528 7.91695e-12 Force max component initial, final = 0.869342 4.75252e-12 Final line search alpha, max atom move = 1 4.75252e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4301 | 0.4301 | 0.4301 | 0.0 | 81.35 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 4.99 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 3.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.13 Other | | 0.05289 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 701340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701340 -389.0264 -389.0264 390.49556 178.38275 156.4294 836.67454 -389.0264 0 701400 -389.03532 -389.03532 -46.945042 -50.910056 -44.312789 -45.612281 -389.03532 0 701500 -389.03549 -389.03549 -0.21346954 0.019671095 -0.41587951 -0.24420021 -389.03549 0 701600 -389.03549 -389.03549 -2.6350927 -0.59920572 -2.8391726 -4.4668997 -389.03549 0 701700 -389.0355 -389.0355 -2.6854319 -3.4148959 -2.1588386 -2.482561 -389.0355 0 701800 -389.0355 -389.0355 -0.073436831 -0.33972502 0.33921486 -0.21980034 -389.0355 0 701900 -389.0355 -389.0355 0.0024823169 -0.22145166 -0.074450845 0.30334945 -389.0355 0 702000 -389.0355 -389.0355 0.14050392 0.084601091 0.075897654 0.26101302 -389.0355 0 702100 -389.0355 -389.0355 0.017768478 0.020889884 0.018256512 0.014159036 -389.0355 0 702200 -389.0355 -389.0355 -2.5967861e-06 -0.00031891098 1.0155378e-05 0.00030096524 -389.0355 0 702300 -389.0355 -389.0355 -1.3547004e-06 4.6447578e-07 -7.7138142e-07 -3.7571956e-06 -389.0355 0 702310 -389.0355 -389.0355 1.0398241e-06 -8.6630309e-07 4.5543464e-06 -5.6857098e-07 -389.0355 0 Loop time of 0.544605 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026396599 -389.03549577 -389.03549577 Force two-norm initial, final = 1.08728 5.57651e-09 Force max component initial, final = 0.994544 5.41656e-09 Final line search alpha, max atom move = 1 5.41656e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44508 | 0.44508 | 0.44508 | 0.0 | 81.72 Neigh | 0.025643 | 0.025643 | 0.025643 | 0.0 | 4.71 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 3.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.13 Other | | 0.054 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 89 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 : 702310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702310 -388.91626 -388.91626 424.27766 254.60407 134.17861 884.05028 -388.91626 0 702400 -388.92702 -388.92702 -6.614721 -0.24723874 -9.4131963 -10.183728 -388.92702 0 702500 -388.92719 -388.92719 -1.6798024 -0.31271743 -4.7942964 0.067606806 -388.92719 0 702600 -388.92719 -388.92719 -0.54064888 -0.34941008 -0.90910748 -0.36342906 -388.92719 0 702700 -388.92719 -388.92719 0.90371285 2.0542792 0.73918016 -0.082320774 -388.92719 0 702800 -388.92719 -388.92719 -0.09077285 -0.4425627 0.019647928 0.15059623 -388.92719 0 702900 -388.92719 -388.92719 -0.017974036 -0.011639523 -0.048682727 0.0064001426 -388.92719 0 703000 -388.92719 -388.92719 -0.15812674 -0.29039462 -0.17220352 -0.011782089 -388.92719 0 703100 -388.9272 -388.9272 0.0023194671 -0.0020606151 0.0059247688 0.0030942475 -388.9272 0 703200 -388.9272 -388.9272 -0.00037756887 5.6942265e-05 -0.0010831239 -0.00010652494 -388.9272 0 703300 -388.9272 -388.9272 -0.001151808 -0.00093550599 -0.0016220073 -0.00089791084 -388.9272 0 703400 -388.9272 -388.9272 -2.5526994e-05 -4.8082901e-05 3.5790035e-06 -3.2077085e-05 -388.9272 0 703500 -388.9272 -388.9272 1.0094273e-06 9.6247981e-07 1.4565883e-06 6.0921385e-07 -388.9272 0 703600 -388.9272 -388.9272 1.3834418e-08 2.012713e-08 2.7302697e-08 -5.9265724e-09 -388.9272 0 703604 -388.9272 -388.9272 2.2159033e-09 1.7853e-09 -3.0677679e-09 7.9301779e-09 -388.9272 0 Loop time of 0.723729 on 1 procs for 1294 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 = -388.916256472 -388.927195001 -388.927195001 Force two-norm initial, final = 1.15481 1.21972e-11 Force max component initial, final = 1.0515 9.43113e-12 Final line search alpha, max atom move = 1 9.43113e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59208 | 0.59208 | 0.59208 | 0.0 | 81.81 Neigh | 0.033384 | 0.033384 | 0.033384 | 0.0 | 4.61 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 3.50 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07188 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703604 -388.89336 -388.89336 178.7967 44.242478 152.43428 339.71334 -388.89336 0 703700 -388.89472 -388.89472 -5.1674848 7.7705853 -13.233213 -10.039827 -388.89472 0 703800 -388.89473 -388.89473 -0.0029646644 1.0871321 -0.037461134 -1.058565 -388.89473 0 703900 -388.89473 -388.89473 0.12189741 0.092404698 0.1896486 0.083638922 -388.89473 0 704000 -388.89473 -388.89473 0.00090586014 0.0007698121 0.00082582107 0.0011219473 -388.89473 0 704100 -388.89473 -388.89473 3.6520081e-05 4.4112049e-05 3.8773546e-05 2.6674647e-05 -388.89473 0 704200 -388.89473 -388.89473 -5.8286557e-06 -6.2183651e-06 -6.0028237e-06 -5.2647782e-06 -388.89473 0 704300 -388.89473 -388.89473 -4.4678888e-09 2.5352201e-08 2.2358418e-08 -6.1114285e-08 -388.89473 0 704400 -388.89473 -388.89473 -1.0428302e-08 -1.4326617e-08 1.0429952e-08 -2.7388242e-08 -388.89473 0 704434 -388.89473 -388.89473 -3.2704498e-09 -6.5507846e-09 4.2165224e-10 -3.682217e-09 -388.89473 0 Loop time of 0.463165 on 1 procs for 830 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 = -388.893356383 -388.894729535 -388.894729535 Force two-norm initial, final = 0.458925 1.01758e-11 Force max component initial, final = 0.40441 7.80165e-12 Final line search alpha, max atom move = 1 7.80165e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38146 | 0.38146 | 0.38146 | 0.0 | 82.36 Neigh | 0.018052 | 0.018052 | 0.018052 | 0.0 | 3.90 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.51 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.13 Other | | 0.0467 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704434 -388.79497 -388.79497 427.54427 350.63979 142.14504 789.848 -388.79497 0 704500 -388.80439 -388.80439 43.817979 9.9998394 78.83995 42.614146 -388.80439 0 704600 -388.80462 -388.80462 -0.92629937 -1.2741485 -1.2246405 -0.28010905 -388.80462 0 704700 -388.80464 -388.80464 -0.24819305 -0.19094931 -0.26931388 -0.28431597 -388.80464 0 704800 -388.80465 -388.80465 0.013541045 0.041050604 -0.0058785715 0.0054511018 -388.80465 0 704900 -388.80465 -388.80465 0.0013811661 0.0070198466 -0.0019448975 -0.00093145071 -388.80465 0 705000 -388.80465 -388.80465 0.00065862826 0.0010487001 0.00067084753 0.00025633712 -388.80465 0 705100 -388.80465 -388.80465 4.6863377e-06 2.5116538e-06 -1.3249881e-06 1.2872347e-05 -388.80465 0 705200 -388.80465 -388.80465 -2.7055202e-06 -2.5932996e-06 -2.8978669e-06 -2.625394e-06 -388.80465 0 705300 -388.80465 -388.80465 -3.4359096e-09 -1.1203709e-08 -1.045629e-08 1.135227e-08 -388.80465 0 705400 -388.80465 -388.80465 -3.6801782e-09 2.4968976e-09 -4.6312792e-09 -8.9061531e-09 -388.80465 0 705500 -388.80465 -388.80465 -8.1852318e-10 -8.1366157e-10 -3.9748747e-10 -1.2444205e-09 -388.80465 0 705518 -388.80465 -388.80465 -2.4318083e-09 -1.3152675e-09 -2.9399051e-10 -5.6861669e-09 -388.80465 0 Loop time of 0.594571 on 1 procs for 1084 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794966307 -388.804645074 -388.804645074 Force two-norm initial, final = 1.08603 7.34082e-12 Force max component initial, final = 0.940567 6.77142e-12 Final line search alpha, max atom move = 1 6.77142e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49323 | 0.49323 | 0.49323 | 0.0 | 82.96 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 3.50 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 3.42 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.14 Other | | 0.0592 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 705518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705518 -388.72066 -388.72066 354.62748 275.16308 118.26665 670.4527 -388.72066 0 705600 -388.72919 -388.72919 -16.381496 -70.996595 -20.747607 42.599714 -388.72919 0 705700 -388.72927 -388.72927 -0.59641684 0.75685697 -2.3730239 -0.17308354 -388.72927 0 705800 -388.72927 -388.72927 0.33366064 0.35689848 0.35594859 0.28813485 -388.72927 0 705900 -388.72927 -388.72927 0.34913388 0.33196328 0.42446682 0.29097155 -388.72927 0 706000 -388.72927 -388.72927 -0.039479034 -0.049106866 -0.02488728 -0.044442955 -388.72927 0 706100 -388.72927 -388.72927 -0.0010597935 0.00057269612 -0.0026812938 -0.0010707829 -388.72927 0 706200 -388.72927 -388.72927 -1.298143e-05 -4.0843783e-05 4.2773191e-06 -2.3778269e-06 -388.72927 0 706300 -388.72927 -388.72927 -1.4581564e-07 -5.0185702e-08 -1.6243012e-07 -2.2483109e-07 -388.72927 0 706354 -388.72927 -388.72927 1.36314e-08 1.4247832e-08 1.4736317e-08 1.1910051e-08 -388.72927 0 Loop time of 0.46601 on 1 procs for 836 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 = -388.720657087 -388.729271586 -388.729271586 Force two-norm initial, final = 0.912045 3.0654e-11 Force max component initial, final = 0.799033 1.75788e-11 Final line search alpha, max atom move = 1 1.75788e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 81.25 Neigh | 0.024318 | 0.024318 | 0.024318 | 0.0 | 5.22 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 3.52 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04596 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 706354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706354 -388.66391 -388.66391 283.24143 251.51484 70.380293 527.82916 -388.66391 0 706400 -388.67113 -388.67113 34.835614 33.115845 24.145367 47.24563 -388.67113 0 706500 -388.67255 -388.67255 13.499464 10.017818 10.15146 20.329115 -388.67255 0 706600 -388.6726 -388.6726 0.97698289 2.3563404 0.63593099 -0.061322684 -388.6726 0 706700 -388.67261 -388.67261 -0.21149824 -0.90506002 -0.39955537 0.67012066 -388.67261 0 706800 -388.67261 -388.67261 -0.018342949 -0.047847806 -0.031945504 0.024764463 -388.67261 0 706900 -388.67261 -388.67261 0.0016602883 0.01280223 0.016304369 -0.024125734 -388.67261 0 707000 -388.67261 -388.67261 -0.086604177 -0.081681566 -0.09021384 -0.087917125 -388.67261 0 707037 -388.67261 -388.67261 0.048549362 0.023512352 0.040366282 0.081769454 -388.67261 0 Loop time of 0.405962 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 = -388.663912457 -388.672607403 -388.672607403 Force two-norm initial, final = 0.733202 0.000141106 Force max component initial, final = 0.629579 9.75117e-05 Final line search alpha, max atom move = 1 9.75117e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30597 | 0.30597 | 0.30597 | 0.0 | 75.37 Neigh | 0.046382 | 0.046382 | 0.046382 | 0.0 | 11.43 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.79 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.14 Other | | 0.0376 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11095 ave 11095 max 11095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11095 Ave neighs/atom = 95.6466 Neighbor list builds = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707037 -388.6284 -388.6284 175.39753 222.55986 -9.2782513 312.91097 -388.6284 0 707100 -388.63322 -388.63322 39.019088 35.47092 56.147455 25.438891 -388.63322 0 707200 -388.63346 -388.63346 1.9963115 5.6848633 2.882772 -2.5787009 -388.63346 0 707300 -388.63347 -388.63347 -0.25551787 0.1352153 -0.59936199 -0.30240691 -388.63347 0 707400 -388.63347 -388.63347 -0.060280512 -1.8667258 1.5975642 0.088320081 -388.63347 0 707500 -388.63347 -388.63347 -0.082068374 -0.16822079 0.017463066 -0.095447401 -388.63347 0 707600 -388.63347 -388.63347 -0.19905976 -0.053024756 -0.27864375 -0.26551077 -388.63347 0 707700 -388.63347 -388.63347 -0.10930092 -0.27003448 -0.05134906 -0.0065192142 -388.63347 0 707800 -388.63347 -388.63347 0.0031365148 -0.04876579 0.023888098 0.034287236 -388.63347 0 707900 -388.63347 -388.63347 1.2967938e-05 4.2354615e-06 3.0212661e-06 3.1647086e-05 -388.63347 0 708000 -388.63347 -388.63347 1.2535128e-06 8.607871e-06 -2.8365677e-05 2.3518345e-05 -388.63347 0 708100 -388.63347 -388.63347 -5.971524e-08 -4.5792522e-08 -6.0565946e-08 -7.2787251e-08 -388.63347 0 708185 -388.63347 -388.63347 9.477696e-09 1.1379907e-08 8.1009102e-09 8.9522704e-09 -388.63347 0 Loop time of 0.635354 on 1 procs for 1148 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 = -388.628400842 -388.633470876 -388.633470876 Force two-norm initial, final = 0.482046 2.46534e-11 Force max component initial, final = 0.373605 1.35949e-11 Final line search alpha, max atom move = 1 1.35949e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52135 | 0.52135 | 0.52135 | 0.0 | 82.06 Neigh | 0.027401 | 0.027401 | 0.027401 | 0.0 | 4.31 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 3.47 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.14 Other | | 0.06355 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 708185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708185 -388.60673 -388.60673 226.17868 318.97317 -43.943454 403.50632 -388.60673 0 708200 -388.60954 -388.60954 210.60267 379.24199 70.571948 181.99408 -388.60954 0 708300 -388.61151 -388.61151 -4.168402 -4.7532067 -3.1923174 -4.5596818 -388.61151 0 708400 -388.61163 -388.61163 3.1250794 1.8309192 7.6799108 -0.13559169 -388.61163 0 708500 -388.61163 -388.61163 -0.64286228 -0.53041066 -0.60658355 -0.79159263 -388.61163 0 708600 -388.61163 -388.61163 0.44727319 0.19815351 0.90090177 0.2427643 -388.61163 0 708700 -388.61163 -388.61163 0.33547338 0.34498174 0.072634723 0.58880369 -388.61163 0 708800 -388.61163 -388.61163 0.21622964 0.33450366 0.26747035 0.04671492 -388.61163 0 708900 -388.61163 -388.61163 -0.11539757 -0.20334008 -0.16793031 0.025077683 -388.61163 0 709000 -388.61163 -388.61163 0.00010842851 0.0048106875 -0.007871436 0.003386034 -388.61163 0 709100 -388.61163 -388.61163 0.0016666114 0.0051315771 0.0027030382 -0.002834781 -388.61163 0 709200 -388.61163 -388.61163 -0.00044262692 -0.00051036872 0.0070519598 -0.0078694718 -388.61163 0 709211 -388.61163 -388.61163 -0.00020893665 -0.0021121318 -0.00077074108 0.0022560629 -388.61163 0 Loop time of 0.562789 on 1 procs for 1026 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 = -388.60673053 -388.611633631 -388.611633631 Force two-norm initial, final = 0.630226 5.86385e-06 Force max component initial, final = 0.482117 2.69542e-06 Final line search alpha, max atom move = 1 2.69542e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4614 | 0.4614 | 0.4614 | 0.0 | 81.99 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 4.39 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 3.50 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.13 Other | | 0.05608 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709211 -388.60454 -388.60454 167.72831 217.71399 -28.698658 314.1696 -388.60454 0 709300 -388.60914 -388.60914 22.317982 20.984006 24.14898 21.82096 -388.60914 0 709400 -388.61137 -388.61137 -85.950672 -74.024318 -71.291437 -112.53626 -388.61137 0 709500 -388.6116 -388.6116 -5.0732888 11.088685 -18.080789 -8.2277622 -388.6116 0 709600 -388.61162 -388.61162 -0.3860353 0.67856156 0.082967767 -1.9196352 -388.61162 0 709700 -388.61162 -388.61162 0.41427741 0.37384989 0.33599665 0.53298568 -388.61162 0 709800 -388.61162 -388.61162 -0.060572678 -0.053442706 0.088495837 -0.21677117 -388.61162 0 709900 -388.61162 -388.61162 -0.12530087 0.1401878 -0.30967856 -0.20641187 -388.61162 0 710000 -388.61162 -388.61162 0.001665165 -0.0065433827 0.027760703 -0.016221825 -388.61162 0 710100 -388.61162 -388.61162 0.00061594093 0.00055277767 0.00068664974 0.00060839537 -388.61162 0 710200 -388.61162 -388.61162 1.1810012e-07 -3.018846e-07 -9.2732445e-07 1.5835094e-06 -388.61162 0 710300 -388.61162 -388.61162 1.25407e-07 1.4682038e-07 1.5518502e-07 7.4215616e-08 -388.61162 0 710386 -388.61162 -388.61162 6.575346e-09 9.1047137e-09 8.5046448e-09 2.1166794e-09 -388.61162 0 Loop time of 0.674057 on 1 procs for 1175 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 = -388.60454207 -388.611624996 -388.611624996 Force two-norm initial, final = 0.466076 1.70651e-11 Force max component initial, final = 0.375725 1.09152e-11 Final line search alpha, max atom move = 1 1.09152e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53334 | 0.53334 | 0.53334 | 0.0 | 79.12 Neigh | 0.049694 | 0.049694 | 0.049694 | 0.0 | 7.37 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 3.62 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.12 Other | | 0.06561 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710386 -388.61399 -388.61399 -12.294184 33.546534 -17.741644 -52.687442 -388.61399 0 710400 -388.61401 -388.61401 2.4220592 1.6880255 3.4059128 2.1722392 -388.61401 0 710500 -388.61403 -388.61403 0.85754729 0.80836803 1.0873484 0.67692546 -388.61403 0 710600 -388.61403 -388.61403 -0.41546574 -0.34520029 -0.69792041 -0.20327653 -388.61403 0 710700 -388.61403 -388.61403 -0.30934541 -0.54490614 -0.26310385 -0.12002625 -388.61403 0 710800 -388.61403 -388.61403 -0.007916333 -0.0046112288 -0.021134576 0.0019968053 -388.61403 0 710900 -388.61403 -388.61403 0.0064282519 0.0091256879 0.0050217695 0.0051372983 -388.61403 0 711000 -388.61403 -388.61403 -0.0033871824 -0.0031404507 -0.0023388175 -0.0046822791 -388.61403 0 711100 -388.61403 -388.61403 -6.2852365e-05 -6.3918111e-05 -6.5873591e-05 -5.8765392e-05 -388.61403 0 711200 -388.61403 -388.61403 3.712772e-07 4.167807e-07 3.3007494e-07 3.6697597e-07 -388.61403 0 711270 -388.61403 -388.61403 -2.2589634e-10 -2.1471734e-09 -2.4626975e-10 1.7157541e-09 -388.61403 0 Loop time of 0.471202 on 1 procs for 884 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 = -388.613988913 -388.614029105 -388.614029105 Force two-norm initial, final = 0.0787994 7.83212e-12 Force max component initial, final = 0.0631571 2.5733e-12 Final line search alpha, max atom move = 0.5 1.28665e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40138 | 0.40138 | 0.40138 | 0.0 | 85.18 Neigh | 0.0041428 | 0.0041428 | 0.0041428 | 0.0 | 0.88 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 3.34 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.04919 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 711270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711270 -388.614 -388.614 -54.490431 -16.819108 1.8403112 -148.4925 -388.614 0 711300 -388.61433 -388.61433 4.1091569 -1.3071284 4.4792726 9.1553267 -388.61433 0 711400 -388.61469 -388.61469 1.5748898 2.991627 1.2762292 0.45681306 -388.61469 0 711500 -388.61469 -388.61469 1.7773712 1.6026165 2.4141431 1.315354 -388.61469 0 711600 -388.6147 -388.6147 -0.080168132 -0.18623839 -0.04576618 -0.008499827 -388.6147 0 711700 -388.6147 -388.6147 -0.025805699 -0.029210057 -0.0091407838 -0.039066256 -388.6147 0 711800 -388.6147 -388.6147 -0.12790863 -0.17653046 -0.10713395 -0.10006147 -388.6147 0 711900 -388.6147 -388.6147 -0.0044755211 0.010617448 -0.0030456138 -0.020998397 -388.6147 0 712000 -388.6147 -388.6147 -0.0015203598 -0.0035932033 -0.00036572477 -0.00060215125 -388.6147 0 712100 -388.6147 -388.6147 -1.63413e-06 -3.1597167e-06 7.7664287e-06 -9.509102e-06 -388.6147 0 712200 -388.6147 -388.6147 1.0480589e-08 1.0075518e-08 1.5175215e-08 6.1910346e-09 -388.6147 0 712248 -388.6147 -388.6147 5.172881e-09 2.2879815e-08 1.1944443e-08 -1.9305615e-08 -388.6147 0 Loop time of 0.54465 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614001147 -388.614697437 -388.614697437 Force two-norm initial, final = 0.180233 3.92564e-11 Force max component initial, final = 0.177976 2.74066e-11 Final line search alpha, max atom move = 1 2.74066e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44569 | 0.44569 | 0.44569 | 0.0 | 81.83 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 4.55 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 3.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.13 Other | | 0.05438 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 712248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712248 -388.61443 -388.61443 -91.59862 -67.643137 11.031841 -218.18456 -388.61443 0 712300 -388.61555 -388.61555 -39.692448 -11.179458 -59.628468 -48.269418 -388.61555 0 712400 -388.61581 -388.61581 -6.1473168 -2.7471024 -12.550812 -3.1440363 -388.61581 0 712500 -388.61582 -388.61582 0.13740303 -0.384294 0.65443232 0.14207075 -388.61582 0 712600 -388.61582 -388.61582 0.013482582 -0.08474734 0.040252345 0.084942742 -388.61582 0 712700 -388.61582 -388.61582 0.0032671538 -0.023495194 0.014993373 0.018303282 -388.61582 0 712800 -388.61582 -388.61582 -8.9767199e-05 -8.2384773e-05 -9.4677882e-05 -9.223894e-05 -388.61582 0 712900 -388.61582 -388.61582 -1.1285889e-06 -2.0626405e-06 6.525883e-07 -1.9757145e-06 -388.61582 0 713000 -388.61582 -388.61582 7.7379706e-08 -2.8569082e-07 4.0552267e-07 1.1230726e-07 -388.61582 0 713100 -388.61582 -388.61582 5.0915072e-09 -1.3837676e-08 1.4832944e-08 1.4279254e-08 -388.61582 0 713176 -388.61582 -388.61582 -3.1939275e-09 -3.7576667e-09 -4.1340686e-09 -1.6900471e-09 -388.61582 0 Loop time of 0.517714 on 1 procs for 928 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 = -388.614433956 -388.615822936 -388.615822936 Force two-norm initial, final = 0.277803 8.22671e-12 Force max component initial, final = 0.261371 4.94919e-12 Final line search alpha, max atom move = 1 4.94919e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 82.63 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 3.80 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 3.41 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.13 Other | | 0.05181 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 713176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713176 -388.61859 -388.61859 -254.60504 -313.70854 -50.838484 -399.2681 -388.61859 0 713200 -388.62209 -388.62209 31.723067 15.543141 48.610622 31.015438 -388.62209 0 713300 -388.6232 -388.6232 -34.557416 -36.863782 -51.184215 -15.624252 -388.6232 0 713400 -388.62321 -388.62321 -10.776601 -17.158217 -11.862416 -3.3091684 -388.62321 0 713500 -388.62321 -388.62321 0.15459065 1.2105583 0.016815164 -0.7636015 -388.62321 0 713600 -388.62321 -388.62321 0.1574831 0.035097707 0.18690499 0.25044662 -388.62321 0 713700 -388.62321 -388.62321 0.05315427 0.036462956 0.071554892 0.051444961 -388.62321 0 713800 -388.62321 -388.62321 0.055551604 0.023590907 0.030099032 0.11296487 -388.62321 0 713900 -388.62321 -388.62321 -0.0015047346 -0.00040838563 -0.00013434161 -0.0039714765 -388.62321 0 714000 -388.62321 -388.62321 0.0008787289 0.010404021 -0.013067203 0.005299368 -388.62321 0 714100 -388.62321 -388.62321 9.7365621e-05 0.00045905342 -0.00020911893 4.2162372e-05 -388.62321 0 714200 -388.62321 -388.62321 -3.6621441e-07 -4.5641276e-07 -3.3224883e-07 -3.0998163e-07 -388.62321 0 714300 -388.62321 -388.62321 1.8856517e-08 2.8392673e-07 -1.9433837e-07 -3.301881e-08 -388.62321 0 714400 -388.62321 -388.62321 2.6887143e-08 2.975649e-08 3.3122005e-08 1.7782933e-08 -388.62321 0 714440 -388.62321 -388.62321 -2.5651608e-08 -2.9535581e-08 -2.4540518e-08 -2.2878725e-08 -388.62321 0 Loop time of 0.684187 on 1 procs for 1264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618593548 -388.62321494 -388.62321494 Force two-norm initial, final = 0.620265 5.41182e-11 Force max component initial, final = 0.47803 3.5341e-11 Final line search alpha, max atom move = 1 3.5341e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57489 | 0.57489 | 0.57489 | 0.0 | 84.03 Neigh | 0.016303 | 0.016303 | 0.016303 | 0.0 | 2.38 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 3.36 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.13 Other | | 0.06896 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 714440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714440 -388.64076 -388.64076 -317.01846 -380.2042 -70.220201 -500.63097 -388.64076 0 714500 -388.64961 -388.64961 -23.838789 -99.232149 -66.2006 93.916381 -388.64961 0 714600 -388.65068 -388.65068 -50.288377 -77.495117 -59.494716 -13.875299 -388.65068 0 714700 -388.65078 -388.65078 5.1416456 2.1911256 7.1190283 6.1147829 -388.65078 0 714800 -388.65079 -388.65079 -0.44525877 0.9294485 -2.7645353 0.49931052 -388.65079 0 714900 -388.65079 -388.65079 0.045699071 0.046063795 0.049916465 0.041116954 -388.65079 0 715000 -388.65079 -388.65079 0.003850959 -0.0058227655 0.011730198 0.0056454443 -388.65079 0 715100 -388.65079 -388.65079 -0.00047912173 1.55221e-05 -0.00091558505 -0.00053730225 -388.65079 0 715169 -388.65079 -388.65079 -2.0430327e-06 6.9612433e-06 1.7756924e-05 -3.0847265e-05 -388.65079 0 Loop time of 0.431053 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640762191 -388.650786448 -388.650786448 Force two-norm initial, final = 0.771115 7.0977e-08 Force max component initial, final = 0.59886 3.69105e-08 Final line search alpha, max atom move = 1 3.69105e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33073 | 0.33073 | 0.33073 | 0.0 | 76.73 Neigh | 0.043667 | 0.043667 | 0.043667 | 0.0 | 10.13 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 3.68 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04018 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715169 -388.69223 -388.69223 -251.67611 -233.58359 -92.259882 -429.18487 -388.69223 0 715200 -388.69821 -388.69821 -404.75528 -443.50403 -305.5282 -465.23359 -388.69821 0 715300 -388.70051 -388.70051 -6.9701764 -4.3726267 -7.9312998 -8.6066028 -388.70051 0 715400 -388.70072 -388.70072 2.0942119 4.1088547 3.1732029 -0.99942188 -388.70072 0 715500 -388.70073 -388.70073 0.12573567 0.20008528 0.55785308 -0.38073136 -388.70073 0 715600 -388.70073 -388.70073 0.03783411 0.25981733 0.18336752 -0.32968251 -388.70073 0 715700 -388.70073 -388.70073 -0.071209237 -0.14367807 0.039388753 -0.10933839 -388.70073 0 715800 -388.70073 -388.70073 -0.15236713 -0.2584617 0.12043225 -0.31907194 -388.70073 0 715900 -388.70073 -388.70073 -0.0013832925 -0.0046095076 0.0037249336 -0.0032653037 -388.70073 0 715938 -388.70073 -388.70073 -0.0027899633 -0.0027246365 -0.0030340344 -0.0026112189 -388.70073 0 Loop time of 0.449855 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 = -388.692228819 -388.70072602 -388.70072602 Force two-norm initial, final = 0.617625 7.36712e-06 Force max component initial, final = 0.512646 3.61898e-06 Final line search alpha, max atom move = 1 3.61898e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34851 | 0.34851 | 0.34851 | 0.0 | 77.47 Neigh | 0.041962 | 0.041962 | 0.041962 | 0.0 | 9.33 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 3.66 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04227 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715938 -388.76264 -388.76264 -257.60064 -238.2232 -120.72757 -413.85115 -388.76264 0 716000 -388.76985 -388.76985 -33.682598 -48.683752 -11.866868 -40.497175 -388.76985 0 716100 -388.77048 -388.77048 14.54512 4.1475182 39.070471 0.41737115 -388.77048 0 716200 -388.7705 -388.7705 0.14866901 0.15363675 0.18800413 0.10436615 -388.7705 0 716300 -388.7705 -388.7705 -0.0127246 -0.16427352 0.34798827 -0.22188856 -388.7705 0 716341 -388.7705 -388.7705 0.037800627 0.063066567 0.032174688 0.018160626 -388.7705 0 Loop time of 0.260387 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762638619 -388.770504215 -388.770504215 Force two-norm initial, final = 0.61973 0.000123984 Force max component initial, final = 0.493776 7.51851e-05 Final line search alpha, max atom move = 1 7.51851e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18558 | 0.18558 | 0.18558 | 0.0 | 71.27 Neigh | 0.041934 | 0.041934 | 0.041934 | 0.0 | 16.10 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 3.90 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.11 Other | | 0.02236 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716341 -388.84789 -388.84789 -290.10729 -241.05643 -126.53634 -502.72911 -388.84789 0 716400 -388.85504 -388.85504 -4.6971781 26.440508 4.2110369 -44.74308 -388.85504 0 716500 -388.8553 -388.8553 1.4894288 1.6294287 1.6629274 1.1759304 -388.8553 0 716600 -388.85532 -388.85532 1.0451728 0.89397977 1.9439911 0.2975475 -388.85532 0 716700 -388.85532 -388.85532 0.044948466 -0.44857729 -0.17973113 0.76315382 -388.85532 0 716800 -388.85532 -388.85532 0.20508376 0.046610857 0.19774285 0.37089756 -388.85532 0 716900 -388.85532 -388.85532 0.063495614 0.091791132 0.033089243 0.065606467 -388.85532 0 717000 -388.85532 -388.85532 0.0039893548 0.00094923868 0.005659355 0.0053594708 -388.85532 0 717100 -388.85532 -388.85532 6.3600047e-06 1.9109281e-05 -4.0122898e-06 3.9830234e-06 -388.85532 0 717200 -388.85532 -388.85532 1.4842583e-07 1.1467017e-07 8.0194444e-08 2.5041287e-07 -388.85532 0 717290 -388.85532 -388.85532 5.3961193e-09 1.8400682e-09 3.3835794e-09 1.096471e-08 -388.85532 0 Loop time of 0.534914 on 1 procs for 949 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 = -388.847892889 -388.855320169 -388.855320169 Force two-norm initial, final = 0.718879 2.13547e-11 Force max component initial, final = 0.599315 1.30714e-11 Final line search alpha, max atom move = 1 1.30714e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43602 | 0.43602 | 0.43602 | 0.0 | 81.51 Neigh | 0.026614 | 0.026614 | 0.026614 | 0.0 | 4.98 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.13 Other | | 0.0529 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717290 -388.94502 -388.94502 -394.19002 -375.34094 -170.34582 -636.88331 -388.94502 0 717300 -388.95152 -388.95152 123.79405 96.304851 -252.14045 527.21775 -388.95152 0 717400 -388.95639 -388.95639 -1.1321764 -4.5447402 -3.1569605 4.3051715 -388.95639 0 717500 -388.95664 -388.95664 -4.2371409 -8.532872 -7.2145448 3.035994 -388.95664 0 717600 -388.95664 -388.95664 0.16693201 0.16649028 0.26797023 0.066335512 -388.95664 0 717700 -388.95664 -388.95664 0.048635143 0.041653838 0.02743456 0.076817031 -388.95664 0 717800 -388.95664 -388.95664 -0.045605356 -0.057164953 -0.035939752 -0.043711365 -388.95664 0 717900 -388.95664 -388.95664 -0.0094548929 0.028850744 -0.032964794 -0.024250629 -388.95664 0 718000 -388.95664 -388.95664 0.00014129577 0.0008821731 -0.0013993354 0.0009410496 -388.95664 0 718085 -388.95664 -388.95664 -5.494422e-05 -5.5615374e-05 -6.5168385e-05 -4.4048902e-05 -388.95664 0 Loop time of 0.474327 on 1 procs for 795 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 = -388.945021082 -388.956640678 -388.956640678 Force two-norm initial, final = 0.944114 2.20575e-07 Force max component initial, final = 0.758701 7.75401e-08 Final line search alpha, max atom move = 1 7.75401e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36683 | 0.36683 | 0.36683 | 0.0 | 77.34 Neigh | 0.045097 | 0.045097 | 0.045097 | 0.0 | 9.51 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 3.65 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04442 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718085 -389.06661 -389.06661 -460.51934 -286.47014 -193.40151 -901.68637 -389.06661 0 718100 -389.07641 -389.07641 -392.48341 -460.22874 -366.24502 -350.97647 -389.07641 0 718200 -389.07915 -389.07915 -18.984263 -23.341425 -5.4650152 -28.146349 -389.07915 0 718300 -389.07925 -389.07925 -2.5967484 -3.542666 -3.4651435 -0.78243582 -389.07925 0 718400 -389.07925 -389.07925 -2.1754177 -1.7798159 -1.3148671 -3.4315701 -389.07925 0 718500 -389.07925 -389.07925 0.08381751 -0.34283232 0.25506583 0.33921902 -389.07925 0 718600 -389.07925 -389.07925 -0.30716092 -0.18884787 -0.40669955 -0.32593535 -389.07925 0 718700 -389.07925 -389.07925 -0.14162977 -0.20711889 -0.14039001 -0.077380426 -389.07925 0 718800 -389.07925 -389.07925 -0.13090051 -0.11209617 -0.11737836 -0.163227 -389.07925 0 718900 -389.07925 -389.07925 -0.00062439776 -0.006959488 0.00047006564 0.004616229 -389.07925 0 719000 -389.07925 -389.07925 -0.0003202369 -0.00039157238 1.8380053e-05 -0.00058751838 -389.07925 0 719100 -389.07925 -389.07925 2.6126899e-06 3.4974828e-06 2.9626653e-06 1.3779214e-06 -389.07925 0 719200 -389.07925 -389.07925 -4.5749697e-07 1.0200534e-06 -3.5799028e-06 1.1873585e-06 -389.07925 0 719300 -389.07925 -389.07925 1.4911064e-08 1.526739e-08 4.0071211e-08 -1.0605409e-08 -389.07925 0 719334 -389.07925 -389.07925 1.5054958e-08 5.5639345e-09 2.7160116e-08 1.2440825e-08 -389.07925 0 Loop time of 0.727097 on 1 procs for 1249 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066610122 -389.079253628 -389.079253628 Force two-norm initial, final = 1.19165 3.66901e-11 Force max component initial, final = 1.07301 3.22923e-11 Final line search alpha, max atom move = 1 3.22923e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58623 | 0.58623 | 0.58623 | 0.0 | 80.63 Neigh | 0.044372 | 0.044372 | 0.044372 | 0.0 | 6.10 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 3.49 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.13 Other | | 0.07003 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719334 -389.19673 -389.19673 -335.08887 -126.27742 -113.35654 -765.63264 -389.19673 0 719400 -389.20533 -389.20533 -39.246735 -66.623664 -13.711886 -37.404655 -389.20533 0 719500 -389.20552 -389.20552 0.90294791 1.5286447 3.8316592 -2.6514602 -389.20552 0 719600 -389.20552 -389.20552 0.53699469 0.34511147 0.24773562 1.018137 -389.20552 0 719700 -389.20552 -389.20552 1.2820061 0.19429945 2.2173963 1.4343226 -389.20552 0 719800 -389.20552 -389.20552 -0.010602468 -0.0050622111 0.062613376 -0.089358568 -389.20552 0 719900 -389.20552 -389.20552 -0.19771146 -0.15137645 -0.26946953 -0.17228841 -389.20552 0 720000 -389.20552 -389.20552 2.8119517e-05 -0.085361606 0.050783699 0.034662266 -389.20552 0 720100 -389.20552 -389.20552 -0.0057339228 -0.0029448832 0.001272829 -0.015529714 -389.20552 0 720200 -389.20552 -389.20552 1.400602e-06 -0.00014799161 0.00011934909 3.2844329e-05 -389.20552 0 720300 -389.20552 -389.20552 1.7105744e-06 2.1693571e-06 7.0244388e-08 2.8921218e-06 -389.20552 0 720303 -389.20552 -389.20552 4.7319958e-06 1.861702e-06 5.8133849e-06 6.5209006e-06 -389.20552 0 Loop time of 0.546254 on 1 procs for 969 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 = -389.196733756 -389.205521187 -389.205521187 Force two-norm initial, final = 0.979732 1.12676e-08 Force max component initial, final = 0.910291 7.75441e-09 Final line search alpha, max atom move = 1 7.75441e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4523 | 0.4523 | 0.4523 | 0.0 | 82.80 Neigh | 0.021694 | 0.021694 | 0.021694 | 0.0 | 3.97 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.05302 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 76 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 : 720303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720303 -389.31562 -389.31562 -245.69318 -55.471755 -63.068793 -618.539 -389.31562 0 720400 -389.32196 -389.32196 0.33499492 7.404176 -6.7975133 0.39832204 -389.32196 0 720500 -389.32204 -389.32204 0.45499206 1.4781499 0.39291271 -0.50608643 -389.32204 0 720600 -389.32204 -389.32204 0.16390257 -0.020977831 0.040191528 0.47249401 -389.32204 0 720700 -389.32204 -389.32204 -0.003045551 -0.013558021 -0.029748922 0.03417029 -389.32204 0 720800 -389.32204 -389.32204 0.032654885 -0.062339159 0.033460734 0.12684308 -389.32204 0 720817 -389.32204 -389.32204 0.00031765817 -0.001664238 0.0095339974 -0.0069167848 -389.32204 0 Loop time of 0.306783 on 1 procs for 514 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 = -389.315621051 -389.322041432 -389.322041432 Force two-norm initial, final = 0.790135 1.5158e-05 Force max component initial, final = 0.734995 1.13247e-05 Final line search alpha, max atom move = 1 1.13247e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2398 | 0.2398 | 0.2398 | 0.0 | 78.17 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 8.88 Comm | 0.011002 | 0.011002 | 0.011002 | 0.0 | 3.59 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.15 Other | | 0.02824 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 96 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 : 720817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720817 -389.41717 -389.41717 -239.4601 -105.02277 -107.51913 -505.83841 -389.41717 0 720900 -389.42198 -389.42198 -3.4737219 -6.182046 -5.4764384 1.2373186 -389.42198 0 721000 -389.42202 -389.42202 -0.76236978 -0.89114506 -0.72658115 -0.66938313 -389.42202 0 721100 -389.42202 -389.42202 -0.82380445 -0.49207037 -0.94555222 -1.0337908 -389.42202 0 721200 -389.42202 -389.42202 0.1232426 0.13700282 0.16925195 0.06347304 -389.42202 0 721300 -389.42202 -389.42202 0.035906955 0.03483074 -0.035950473 0.1088406 -389.42202 0 721400 -389.42202 -389.42202 0.0079408558 -0.0088278074 0.012906576 0.019743799 -389.42202 0 721500 -389.42202 -389.42202 0.010532962 0.014158166 0.0086363433 0.0088043782 -389.42202 0 721529 -389.42202 -389.42202 0.063920909 0.053269296 0.067930533 0.070562898 -389.42202 0 Loop time of 0.414236 on 1 procs for 712 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 = -389.417169256 -389.422020737 -389.422020737 Force two-norm initial, final = 0.67066 0.000133291 Force max component initial, final = 0.600837 8.38231e-05 Final line search alpha, max atom move = 1 8.38231e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33225 | 0.33225 | 0.33225 | 0.0 | 80.21 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 6.73 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 3.47 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.03915 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 98 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 : 721529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721529 -389.49713 -389.49713 -107.26109 24.686594 -53.230591 -293.23926 -389.49713 0 721600 -389.49926 -389.49926 -2.3124316 -7.5509583 -1.4056018 2.0192655 -389.49926 0 721700 -389.49929 -389.49929 0.29976277 0.3083084 0.33594098 0.25503894 -389.49929 0 721800 -389.49929 -389.49929 -0.035364466 0.29613609 0.23722239 -0.63945188 -389.49929 0 721900 -389.49929 -389.49929 0.038943961 0.0327825 0.037655953 0.046393432 -389.49929 0 722000 -389.49929 -389.49929 5.0458722e-05 3.5396344e-05 7.0462791e-05 4.5517032e-05 -389.49929 0 722100 -389.49929 -389.49929 1.3317809e-07 4.0512796e-08 1.8295894e-07 1.7606255e-07 -389.49929 0 722200 -389.49929 -389.49929 2.2244703e-07 1.7896994e-07 2.8334571e-07 2.0502544e-07 -389.49929 0 722279 -389.49929 -389.49929 -9.8656062e-09 -7.3045412e-09 -5.6190442e-09 -1.6673233e-08 -389.49929 0 Loop time of 0.419231 on 1 procs for 750 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 = -389.49713374 -389.499291549 -389.499291549 Force two-norm initial, final = 0.391844 2.39451e-11 Force max component initial, final = 0.348175 1.97997e-11 Final line search alpha, max atom move = 1 1.97997e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35297 | 0.35297 | 0.35297 | 0.0 | 84.20 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 2.45 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.14 Other | | 0.04148 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722279 -389.54494 -389.54494 -51.795035 77.245661 9.4490597 -242.07983 -389.54494 0 722300 -389.54568 -389.54568 -74.482822 -98.569507 -57.179093 -67.699868 -389.54568 0 722400 -389.54575 -389.54575 -0.80625013 0.16271162 -1.4128746 -1.1685874 -389.54575 0 722500 -389.54576 -389.54576 -0.40659502 -0.29914769 -0.43916739 -0.48146999 -389.54576 0 722600 -389.54576 -389.54576 -0.12767809 -0.18675075 -0.1099943 -0.086289214 -389.54576 0 722700 -389.54576 -389.54576 0.0037714001 0.00058412676 0.0032393234 0.0074907502 -389.54576 0 722763 -389.54576 -389.54576 -0.0016052045 -0.0015940588 -0.00127916 -0.0019423948 -389.54576 0 Loop time of 0.272914 on 1 procs for 484 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544944387 -389.545757712 -389.545757712 Force two-norm initial, final = 0.314414 5.34567e-06 Force max component initial, final = 0.287379 2.30635e-06 Final line search alpha, max atom move = 1 2.30635e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22536 | 0.22536 | 0.22536 | 0.0 | 82.58 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 4.18 Comm | 0.0092359 | 0.0092359 | 0.0092359 | 0.0 | 3.38 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.13 Other | | 0.02651 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 722763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722763 -389.55795 -389.55795 35.789164 70.594763 63.535612 -26.762884 -389.55795 0 722800 -389.55796 -389.55796 -0.087590952 -0.10906995 -0.11303404 -0.040668867 -389.55796 0 722900 -389.55796 -389.55796 -0.052601311 -0.086261354 0.0078669024 -0.079409481 -389.55796 0 723000 -389.55796 -389.55796 -0.0010055759 -0.0010938998 -0.00027085582 -0.0016519722 -389.55796 0 723069 -389.55796 -389.55796 0.0006682242 0.00072562194 0.00036257881 0.00091647184 -389.55796 0 Loop time of 0.168613 on 1 procs for 306 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557946716 -389.557960498 -389.557960498 Force two-norm initial, final = 0.117614 2.568e-06 Force max component initial, final = 0.0837977 1.088e-06 Final line search alpha, max atom move = 1 1.088e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14326 | 0.14326 | 0.14326 | 0.0 | 84.96 Neigh | 0.002409 | 0.002409 | 0.002409 | 0.0 | 1.43 Comm | 0.005589 | 0.005589 | 0.005589 | 0.0 | 3.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.14 Other | | 0.01708 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 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 : 723069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723069 -389.5403 -389.5403 98.71404 35.270407 86.668301 174.20341 -389.5403 0 723100 -389.54079 -389.54079 -2.0898111 -2.9803053 -1.1169099 -2.1722182 -389.54079 0 723200 -389.54083 -389.54083 0.4388793 1.136986 0.11875583 0.060896031 -389.54083 0 723300 -389.54083 -389.54083 -0.011876053 0.0042918286 -0.0047562803 -0.035163706 -389.54083 0 723400 -389.54083 -389.54083 -0.0012089314 0.0010932537 0.0020827285 -0.0068027763 -389.54083 0 723500 -389.54083 -389.54083 -0.0074022206 -0.012135564 0.00061010214 -0.0106812 -389.54083 0 723600 -389.54083 -389.54083 -1.6542465e-06 -0.00010498427 9.2112196e-05 7.9093327e-06 -389.54083 0 723700 -389.54083 -389.54083 -2.3272047e-06 -2.3317984e-06 -3.2710063e-06 -1.3788094e-06 -389.54083 0 723800 -389.54083 -389.54083 1.8633613e-07 2.2989285e-07 1.8044787e-07 1.4866767e-07 -389.54083 0 723900 -389.54083 -389.54083 3.5536262e-10 -1.2556671e-09 -4.851345e-09 7.1731e-09 -389.54083 0 723998 -389.54083 -389.54083 1.9367964e-08 1.6885035e-08 2.2852343e-08 1.8366515e-08 -389.54083 0 Loop time of 0.518053 on 1 procs for 929 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 = -389.540301741 -389.540826047 -389.540826047 Force two-norm initial, final = 0.248098 4.05494e-11 Force max component initial, final = 0.206792 2.71297e-11 Final line search alpha, max atom move = 1 2.71297e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43614 | 0.43614 | 0.43614 | 0.0 | 84.19 Neigh | 0.011841 | 0.011841 | 0.011841 | 0.0 | 2.29 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 3.35 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.05193 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 40 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 : 723998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723998 -389.50048 -389.50048 83.047898 -4.5276466 69.814254 183.85709 -389.50048 0 724000 -389.50052 -389.50052 -6.3285809 49.683061 5.0982783 -73.767082 -389.50052 0 724100 -389.50135 -389.50135 -0.013337805 -0.03667084 -0.13367907 0.1303365 -389.50135 0 724200 -389.50135 -389.50135 -0.68963001 -0.69360828 -0.49879642 -0.87648534 -389.50135 0 724300 -389.50135 -389.50135 0.041704681 0.035109314 0.046091883 0.043912847 -389.50135 0 724400 -389.50135 -389.50135 -7.0672696e-06 -0.00024338812 -4.1800238e-05 0.00026398654 -389.50135 0 724500 -389.50135 -389.50135 9.35495e-07 9.8477554e-07 4.6725048e-07 1.354459e-06 -389.50135 0 724600 -389.50135 -389.50135 -1.7143921e-08 -1.9394419e-08 -2.0103889e-08 -1.1933455e-08 -389.50135 0 724700 -389.50135 -389.50135 -7.4583376e-10 1.1922071e-09 -2.3686883e-09 -1.0610201e-09 -389.50135 0 724711 -389.50135 -389.50135 -1.2132354e-09 1.170608e-09 -6.9544855e-10 -4.1148658e-09 -389.50135 0 Loop time of 0.402866 on 1 procs for 713 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 = -389.500478256 -389.501348835 -389.501348835 Force two-norm initial, final = 0.258878 5.28992e-12 Force max component initial, final = 0.21828 4.88502e-12 Final line search alpha, max atom move = 1 4.88502e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33418 | 0.33418 | 0.33418 | 0.0 | 82.95 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 3.67 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 3.39 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.13 Other | | 0.03964 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 724711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724711 -389.44678 -389.44678 84.200985 -56.242679 64.656899 244.18874 -389.44678 0 724800 -389.44796 -389.44796 0.22491728 9.3290481 -4.6156753 -4.0386209 -389.44796 0 724900 -389.44796 -389.44796 -0.42177805 -2.3171262 0.17941439 0.87237763 -389.44796 0 725000 -389.44796 -389.44796 0.045367758 0.22421355 0.37651129 -0.46462157 -389.44796 0 725100 -389.44796 -389.44796 0.02445341 0.076581978 -0.042896697 0.039674948 -389.44796 0 725200 -389.44796 -389.44796 9.9996836e-05 -3.1326688e-05 0.00010933447 0.00022198273 -389.44796 0 725300 -389.44796 -389.44796 6.3873316e-06 -1.859023e-05 3.2252495e-05 5.4997299e-06 -389.44796 0 725400 -389.44796 -389.44796 4.3409235e-07 -8.8689647e-07 1.628628e-06 5.6054553e-07 -389.44796 0 725500 -389.44796 -389.44796 1.1868578e-07 1.7675294e-07 1.1791445e-07 6.1389937e-08 -389.44796 0 725555 -389.44796 -389.44796 1.2076648e-09 2.5487887e-09 2.4611721e-09 -1.3869664e-09 -389.44796 0 Loop time of 0.478061 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446779332 -389.447961375 -389.447961375 Force two-norm initial, final = 0.332698 9.20747e-12 Force max component initial, final = 0.289943 3.02714e-12 Final line search alpha, max atom move = 1 3.02714e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39622 | 0.39622 | 0.39622 | 0.0 | 82.88 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 3.72 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04705 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 725555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725555 -389.38775 -389.38775 80.858763 -90.23664 51.905453 280.90748 -389.38775 0 725600 -389.38897 -389.38897 3.0808983 -6.149797 -5.2024087 20.594901 -389.38897 0 725700 -389.38902 -389.38902 0.92707127 0.83567553 0.63905881 1.3064795 -389.38902 0 725800 -389.38902 -389.38902 -0.0014633751 0.016221777 0.054844282 -0.075456185 -389.38902 0 725900 -389.38902 -389.38902 -0.0012761338 0.0039305975 0.014954475 -0.022713474 -389.38902 0 726000 -389.38902 -389.38902 1.9744282e-05 -3.8924965e-06 5.5841259e-05 7.2840828e-06 -389.38902 0 726100 -389.38902 -389.38902 2.8176774e-07 -1.3280873e-06 4.8448606e-07 1.6889045e-06 -389.38902 0 726200 -389.38902 -389.38902 1.0547308e-08 -9.6054957e-08 1.0615939e-08 1.1708094e-07 -389.38902 0 726298 -389.38902 -389.38902 -3.7170409e-09 -6.2881571e-09 -1.0442712e-08 5.579746e-09 -389.38902 0 Loop time of 0.421035 on 1 procs for 743 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 = -389.387747417 -389.389021354 -389.389021354 Force two-norm initial, final = 0.378427 1.6577e-11 Force max component initial, final = 0.333585 1.24028e-11 Final line search alpha, max atom move = 1 1.24028e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34734 | 0.34734 | 0.34734 | 0.0 | 82.50 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 4.37 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 3.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.13 Other | | 0.04054 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 726298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726298 -389.33034 -389.33034 56.562718 -126.61896 39.129408 257.17771 -389.33034 0 726300 -389.33043 -389.33043 -0.79644136 37.520482 6.055783 -45.965589 -389.33043 0 726400 -389.33131 -389.33131 -3.096433 -9.5629684 2.2870964 -2.0134268 -389.33131 0 726500 -389.33132 -389.33132 -0.017897961 -0.0060774504 -0.49024749 0.44263106 -389.33132 0 726600 -389.33132 -389.33132 0.00052618175 0.0057913384 0.0029532485 -0.0071660417 -389.33132 0 726700 -389.33132 -389.33132 0.0052450932 0.0038177821 0.006331885 0.0055856126 -389.33132 0 726800 -389.33132 -389.33132 3.1324072e-07 -1.7360964e-06 3.5764226e-06 -9.0060409e-07 -389.33132 0 726900 -389.33132 -389.33132 2.1101903e-07 2.0404818e-07 1.7572109e-07 2.5328782e-07 -389.33132 0 727000 -389.33132 -389.33132 -1.3755151e-08 -1.734772e-08 -1.2329585e-08 -1.1588148e-08 -389.33132 0 727100 -389.33132 -389.33132 -1.4234257e-09 -1.1656004e-09 -2.8157526e-12 -3.1018611e-09 -389.33132 0 727117 -389.33132 -389.33132 -2.4638176e-10 3.839968e-11 -6.0765343e-10 -1.6989153e-10 -389.33132 0 Loop time of 0.451968 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330342847 -389.331318649 -389.331318649 Force two-norm initial, final = 0.361118 2.79583e-12 Force max component initial, final = 0.305445 7.84955e-13 Final line search alpha, max atom move = 1 7.84955e-13 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38307 | 0.38307 | 0.38307 | 0.0 | 84.76 Neigh | 0.0086474 | 0.0086474 | 0.0086474 | 0.0 | 1.91 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 3.25 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.14 Other | | 0.04486 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 727117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727117 -389.27957 -389.27957 65.802848 -79.806145 38.200776 239.01391 -389.27957 0 727200 -389.28032 -389.28032 -2.3491128 -2.8460142 5.2335577 -9.434882 -389.28032 0 727300 -389.28033 -389.28033 -0.002540848 -0.012650444 -0.079171404 0.084199305 -389.28033 0 727400 -389.28033 -389.28033 0.77658851 0.74678066 0.84091392 0.74207096 -389.28033 0 727500 -389.28033 -389.28033 0.0018605963 0.0028975839 0.0047667831 -0.0020825782 -389.28033 0 727600 -389.28033 -389.28033 2.6898685e-07 3.9946917e-07 3.8708339e-07 2.040798e-08 -389.28033 0 727700 -389.28033 -389.28033 -2.818766e-08 -2.6699469e-08 4.5286684e-09 -6.2392179e-08 -389.28033 0 727766 -389.28033 -389.28033 -9.160892e-10 1.7400968e-09 2.036663e-09 -6.5250274e-09 -389.28033 0 Loop time of 0.370748 on 1 procs for 649 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 = -389.279570883 -389.280328572 -389.280328572 Force two-norm initial, final = 0.317752 9.55844e-12 Force max component initial, final = 0.2839 7.74939e-12 Final line search alpha, max atom move = 1 7.74939e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30297 | 0.30297 | 0.30297 | 0.0 | 81.72 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 5.15 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.40 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03554 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 727766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727766 -389.23946 -389.23946 122.84407 65.928639 44.518359 258.08522 -389.23946 0 727800 -389.24017 -389.24017 -2.6697545 3.7081802 -9.3791063 -2.3383375 -389.24017 0 727900 -389.24022 -389.24022 10.209912 7.8550469 16.068202 6.7064861 -389.24022 0 728000 -389.24022 -389.24022 0.0026761032 -0.16982348 -0.017438228 0.19529001 -389.24022 0 728100 -389.24022 -389.24022 -0.039575611 -0.06663168 -0.047418794 -0.0046763579 -389.24022 0 728200 -389.24022 -389.24022 -0.037311188 0.010054095 -0.066925219 -0.05506244 -389.24022 0 728300 -389.24022 -389.24022 -0.029851391 -0.027446061 -0.0276757 -0.034432412 -389.24022 0 728400 -389.24022 -389.24022 -0.0059648635 -0.0049472838 -0.0099070494 -0.0030402572 -389.24022 0 728500 -389.24022 -389.24022 0.0017827733 0.034798364 -0.019547265 -0.0099027793 -389.24022 0 728600 -389.24022 -389.24022 -4.6520493e-05 -0.00094672973 0.0023142306 -0.0015070623 -389.24022 0 728700 -389.24022 -389.24022 1.7721797e-06 1.8898749e-06 1.9805805e-06 1.4460838e-06 -389.24022 0 728800 -389.24022 -389.24022 2.8215854e-08 1.9657798e-08 3.7075923e-08 2.7913839e-08 -389.24022 0 728821 -389.24022 -389.24022 8.5041082e-09 5.6405084e-08 -1.3260504e-07 1.0171228e-07 -389.24022 0 Loop time of 0.584677 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239458484 -389.240222541 -389.240222541 Force two-norm initial, final = 0.334263 2.1314e-10 Force max component initial, final = 0.306587 1.5757e-10 Final line search alpha, max atom move = 1 1.5757e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49243 | 0.49243 | 0.49243 | 0.0 | 84.22 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.47 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.14 Other | | 0.05763 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 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 : 728821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728821 -389.21062 -389.21062 58.835312 -17.421681 7.7892438 186.13837 -389.21062 0 728900 -389.21097 -389.21097 1.6815654 0.69890581 2.7253318 1.6204587 -389.21097 0 729000 -389.21098 -389.21098 -0.29269092 -0.52491565 0.081858792 -0.43501589 -389.21098 0 729100 -389.21098 -389.21098 -0.079119767 -0.0042429834 -0.042174706 -0.19094161 -389.21098 0 729200 -389.21098 -389.21098 -0.0043627248 0.0038912324 0.050787629 -0.067767035 -389.21098 0 729300 -389.21098 -389.21098 -0.0033189464 -0.0034654203 -0.0025222592 -0.0039691597 -389.21098 0 729356 -389.21098 -389.21098 4.9111243e-06 1.6891e-05 -0.00037691194 0.00037475432 -389.21098 0 Loop time of 0.304999 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210620165 -389.2109768 -389.2109768 Force two-norm initial, final = 0.230902 6.40031e-07 Force max component initial, final = 0.221159 4.47898e-07 Final line search alpha, max atom move = 1 4.47898e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25001 | 0.25001 | 0.25001 | 0.0 | 81.97 Neigh | 0.014747 | 0.014747 | 0.014747 | 0.0 | 4.83 Comm | 0.010294 | 0.010294 | 0.010294 | 0.0 | 3.38 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.14 Other | | 0.02948 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729356 -389.19145 -389.19145 114.89391 146.01298 14.399404 184.26936 -389.19145 0 729400 -389.19174 -389.19174 -2.1527614 -3.4722129 -3.6907226 0.7046514 -389.19174 0 729500 -389.19176 -389.19176 0.72558784 0.72040686 0.86813836 0.58821829 -389.19176 0 729600 -389.19176 -389.19176 -0.28194576 -0.74406058 0.17747347 -0.27925016 -389.19176 0 729700 -389.19176 -389.19176 -0.13759499 -0.031138072 -0.24629351 -0.13535341 -389.19176 0 729800 -389.19176 -389.19176 0.0089219581 0.011799339 0.032885681 -0.017919146 -389.19176 0 729823 -389.19176 -389.19176 -0.0016941335 -0.010159133 0.0071347486 -0.0020580158 -389.19176 0 Loop time of 0.266542 on 1 procs for 467 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 = -389.19144703 -389.19175569 -389.19175569 Force two-norm initial, final = 0.284635 1.64081e-05 Force max component initial, final = 0.218958 1.20716e-05 Final line search alpha, max atom move = 1 1.20716e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21793 | 0.21793 | 0.21793 | 0.0 | 81.76 Neigh | 0.01314 | 0.01314 | 0.01314 | 0.0 | 4.93 Comm | 0.0091951 | 0.0091951 | 0.0091951 | 0.0 | 3.45 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.13 Other | | 0.02588 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729823 -389.1819 -389.1819 50.25917 24.61296 0.054066178 126.11049 -389.1819 0 729900 -389.18199 -389.18199 0.40036196 0.53820871 0.25709552 0.40578167 -389.18199 0 730000 -389.18199 -389.18199 0.63603016 0.66974181 0.732385 0.50596367 -389.18199 0 730100 -389.18199 -389.18199 -0.008954558 0.061486521 -0.012309583 -0.076040612 -389.18199 0 730200 -389.18199 -389.18199 1.640109e-06 -7.346446e-06 3.2886945e-07 1.1937904e-05 -389.18199 0 730300 -389.18199 -389.18199 2.6589375e-07 1.0596731e-05 -1.3754678e-05 3.9556286e-06 -389.18199 0 730400 -389.18199 -389.18199 1.3468706e-08 1.3798561e-08 1.6160494e-08 1.0447064e-08 -389.18199 0 730412 -389.18199 -389.18199 -1.8836948e-09 -5.3828062e-09 -2.3345903e-10 -3.4819188e-11 -389.18199 0 Loop time of 0.324396 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 = -389.181900272 -389.181990815 -389.181990815 Force two-norm initial, final = 0.153938 7.06171e-12 Force max component initial, final = 0.149875 6.39756e-12 Final line search alpha, max atom move = 1 6.39756e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27021 | 0.27021 | 0.27021 | 0.0 | 83.29 Neigh | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 3.07 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.41 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03267 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 730412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730412 -389.17941 -389.17941 -32.594746 -136.28597 -24.6259 63.127634 -389.17941 0 730500 -389.17947 -389.17947 0.55263617 0.48677719 0.21075421 0.96037711 -389.17947 0 730600 -389.17947 -389.17947 0.41125977 0.23133216 0.4535478 0.54889935 -389.17947 0 730700 -389.17947 -389.17947 0.21308437 0.13735662 0.14658067 0.35531582 -389.17947 0 730800 -389.17947 -389.17947 -0.070739122 -0.87619332 0.14256565 0.52141031 -389.17947 0 730897 -389.17947 -389.17947 0.00036442421 0.002135618 0.00055283256 -0.0015951779 -389.17947 0 Loop time of 0.262599 on 1 procs for 485 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 = -389.179411321 -389.179472437 -389.179472437 Force two-norm initial, final = 0.182444 1.15904e-05 Force max component initial, final = 0.16198 2.68973e-06 Final line search alpha, max atom move = 1 2.68973e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22348 | 0.22348 | 0.22348 | 0.0 | 85.10 Neigh | 0.0029638 | 0.0029638 | 0.0029638 | 0.0 | 1.13 Comm | 0.0086904 | 0.0086904 | 0.0086904 | 0.0 | 3.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.15 Other | | 0.02701 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 730897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730897 -389.18789 -389.18789 2.4327129 -43.572089 -12.460895 63.331123 -389.18789 0 730900 -389.18797 -389.18797 -46.94496 -22.074761 -63.044688 -55.715431 -389.18797 0 731000 -389.18799 -389.18799 -1.0441436 -1.0002123 -1.6129582 -0.51926042 -389.18799 0 731100 -389.18799 -389.18799 0.0055468154 0.01562934 -0.035675027 0.036686134 -389.18799 0 731200 -389.18799 -389.18799 0.015614697 -0.0069132103 0.016424886 0.037332416 -389.18799 0 731300 -389.18799 -389.18799 -0.0045199074 0.0060293522 -0.03123201 0.011642935 -389.18799 0 731361 -389.18799 -389.18799 -0.0006511128 -0.00077057914 -0.00042848925 -0.00075427002 -389.18799 0 Loop time of 0.24835 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 = -389.187894152 -389.18798861 -389.18798861 Force two-norm initial, final = 0.100063 1.56142e-06 Force max component initial, final = 0.0752684 9.15908e-07 Final line search alpha, max atom move = 1 9.15908e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21234 | 0.21234 | 0.21234 | 0.0 | 85.50 Neigh | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 0.90 Comm | 0.0081651 | 0.0081651 | 0.0081651 | 0.0 | 3.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.13 Other | | 0.02523 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731361 -389.20636 -389.20636 -0.55629773 -24.107095 -23.227525 45.665727 -389.20636 0 731400 -389.20653 -389.20653 1.7854689 -1.7545654 6.213016 0.89795599 -389.20653 0 731500 -389.20653 -389.20653 -0.21033848 -0.10386375 -0.25960382 -0.26754788 -389.20653 0 731600 -389.20653 -389.20653 0.14238218 0.20410295 -0.082568548 0.30561214 -389.20653 0 731700 -389.20653 -389.20653 0.015292759 0.15467406 -0.050747719 -0.05804806 -389.20653 0 731800 -389.20653 -389.20653 -7.6372479e-05 -0.00039378145 0.0033231275 -0.0031584635 -389.20653 0 731900 -389.20653 -389.20653 -1.0086485e-06 8.9960182e-06 -4.0966025e-06 -7.9253613e-06 -389.20653 0 732000 -389.20653 -389.20653 -1.389042e-07 2.810846e-07 -2.2341075e-07 -4.7438645e-07 -389.20653 0 732100 -389.20653 -389.20653 -5.3888865e-08 -4.1841622e-08 -6.7725911e-08 -5.2099063e-08 -389.20653 0 732200 -389.20653 -389.20653 2.1022007e-09 9.9353311e-09 -2.6936292e-09 -9.3509981e-10 -389.20653 0 732300 -389.20653 -389.20653 -3.0791406e-09 -9.5710164e-10 -1.6684845e-09 -6.6118355e-09 -389.20653 0 732324 -389.20653 -389.20653 2.5792433e-09 2.2787296e-09 -2.031957e-09 7.4909572e-09 -389.20653 0 Loop time of 0.515066 on 1 procs for 963 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 = -389.206362193 -389.206533841 -389.206533841 Force two-norm initial, final = 0.0866144 1.02848e-11 Force max component initial, final = 0.0542738 8.90225e-12 Final line search alpha, max atom move = 1 8.90225e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44048 | 0.44048 | 0.44048 | 0.0 | 85.52 Neigh | 0.0045784 | 0.0045784 | 0.0045784 | 0.0 | 0.89 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.26 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.13 Other | | 0.05239 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 732324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732324 -389.23722 -389.23722 21.100758 32.496957 -26.445401 57.250719 -389.23722 0 732400 -389.23744 -389.23744 0.43091254 0.41532068 0.52977268 0.34764427 -389.23744 0 732500 -389.23744 -389.23744 0.32301461 0.4215002 0.27142347 0.27612017 -389.23744 0 732600 -389.23744 -389.23744 0.00062425509 0.0029547502 -0.0019893768 0.00090739191 -389.23744 0 732700 -389.23744 -389.23744 -2.6689971e-06 -2.1602061e-05 6.7794867e-06 6.8155833e-06 -389.23744 0 732800 -389.23744 -389.23744 4.4902785e-07 3.0498428e-06 -5.7274749e-06 4.0247157e-06 -389.23744 0 732858 -389.23744 -389.23744 1.2436818e-09 1.1654664e-09 -2.8406222e-09 5.406201e-09 -389.23744 0 Loop time of 0.289551 on 1 procs for 534 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 = -389.237218317 -389.237441975 -389.237441975 Force two-norm initial, final = 0.104519 1.59027e-11 Force max component initial, final = 0.0680426 6.42493e-12 Final line search alpha, max atom move = 1 6.42493e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24522 | 0.24522 | 0.24522 | 0.0 | 84.69 Neigh | 0.0050943 | 0.0050943 | 0.0050943 | 0.0 | 1.76 Comm | 0.0095344 | 0.0095344 | 0.0095344 | 0.0 | 3.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.14 Other | | 0.02925 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 732858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732858 -389.27769 -389.27769 47.45821 99.279673 -16.427767 59.522723 -389.27769 0 732900 -389.27796 -389.27796 0.34920926 0.41291118 -0.43436266 1.0690793 -389.27796 0 733000 -389.27797 -389.27797 0.047628132 0.032842466 0.033277886 0.076764045 -389.27797 0 733100 -389.27797 -389.27797 0.0046789146 0.051532907 0.037962913 -0.075459076 -389.27797 0 733200 -389.27797 -389.27797 0.0021622768 0.0020833942 0.0021050665 0.0022983697 -389.27797 0 733300 -389.27797 -389.27797 -6.7986335e-06 -8.8600726e-06 -1.4517409e-05 2.981581e-06 -389.27797 0 733337 -389.27797 -389.27797 3.2198993e-07 5.5167807e-07 5.6329099e-07 -1.4899928e-07 -389.27797 0 Loop time of 0.256603 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277686574 -389.277965689 -389.277965689 Force two-norm initial, final = 0.154762 1.10394e-09 Force max component initial, final = 0.117997 6.69575e-10 Final line search alpha, max atom move = 1 6.69575e-10 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21882 | 0.21882 | 0.21882 | 0.0 | 85.27 Neigh | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 1.12 Comm | 0.0084121 | 0.0084121 | 0.0084121 | 0.0 | 3.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.14 Other | | 0.02608 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 733337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733337 -389.32108 -389.32108 -47.388385 51.894157 -44.294591 -149.76472 -389.32108 0 733400 -389.3217 -389.3217 -18.059749 -23.984091 -15.014155 -15.181003 -389.3217 0 733500 -389.3217 -389.3217 0.06593795 0.10141239 0.031471643 0.064929813 -389.3217 0 733600 -389.3217 -389.3217 0.014716984 -0.0087968946 0.047783538 0.0051643084 -389.3217 0 733700 -389.3217 -389.3217 3.5907455e-05 -0.0013456979 0.0017251919 -0.00027177165 -389.3217 0 733800 -389.3217 -389.3217 0.00017950908 0.00030628891 -0.00010925968 0.000341498 -389.3217 0 733900 -389.3217 -389.3217 1.8848842e-06 1.7915896e-06 -1.903653e-06 5.7667159e-06 -389.3217 0 734000 -389.3217 -389.3217 1.9307798e-08 2.6808879e-08 1.810102e-08 1.3013493e-08 -389.3217 0 734042 -389.3217 -389.3217 7.6349922e-09 -4.8192075e-10 1.15393e-08 1.1847597e-08 -389.3217 0 Loop time of 0.385057 on 1 procs for 705 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 = -389.321082225 -389.321703416 -389.321703416 Force two-norm initial, final = 0.214637 2.15267e-11 Force max component initial, final = 0.178011 1.40831e-11 Final line search alpha, max atom move = 1 1.40831e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32276 | 0.32276 | 0.32276 | 0.0 | 83.82 Neigh | 0.010236 | 0.010236 | 0.010236 | 0.0 | 2.66 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.13 Other | | 0.03849 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 734042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734042 -389.36332 -389.36332 -164.78216 -58.954747 -61.570308 -373.82143 -389.36332 0 734100 -389.36498 -389.36498 19.361443 14.372795 25.893618 17.817916 -389.36498 0 734200 -389.36513 -389.36513 0.26873169 -0.24559768 -0.16789624 1.219689 -389.36513 0 734300 -389.36513 -389.36513 0.65540829 0.68557621 1.1327408 0.14790787 -389.36513 0 734400 -389.36513 -389.36513 -0.12384012 -0.064015975 -0.14055878 -0.16694562 -389.36513 0 734500 -389.36513 -389.36513 -0.0017374287 0.0022599591 0.015294038 -0.022766284 -389.36513 0 734600 -389.36513 -389.36513 3.7317855e-05 8.4809026e-06 0.00011308124 -9.6085744e-06 -389.36513 0 734700 -389.36513 -389.36513 2.3540083e-05 2.1325767e-05 2.0493737e-05 2.8800746e-05 -389.36513 0 734800 -389.36513 -389.36513 6.7799519e-09 5.4664706e-09 3.4156296e-09 1.1457755e-08 -389.36513 0 734900 -389.36513 -389.36513 -2.5809516e-10 -1.2261193e-09 3.2036237e-10 1.3147145e-10 -389.36513 0 735000 -389.36513 -389.36513 9.7242691e-09 -4.0097113e-09 1.6362729e-08 1.681979e-08 -389.36513 0 735058 -389.36513 -389.36513 -3.9938725e-09 -3.5830963e-09 -3.1220731e-09 -5.2764482e-09 -389.36513 0 Loop time of 0.557082 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363315511 -389.365134729 -389.365134729 Force two-norm initial, final = 0.469482 8.63028e-12 Force max component initial, final = 0.444292 6.27213e-12 Final line search alpha, max atom move = 1 6.27213e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46729 | 0.46729 | 0.46729 | 0.0 | 83.88 Neigh | 0.013509 | 0.013509 | 0.013509 | 0.0 | 2.42 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 3.40 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.14 Other | | 0.05647 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 735058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735058 -389.40331 -389.40331 -140.07669 -53.584569 -60.677715 -305.96777 -389.40331 0 735100 -389.40453 -389.40453 -31.839936 -28.715469 -34.55385 -32.250489 -389.40453 0 735200 -389.40461 -389.40461 -0.50892532 -0.45457136 -0.62466002 -0.44754457 -389.40461 0 735300 -389.40462 -389.40462 -0.34529736 -0.47353998 -0.34496076 -0.21739133 -389.40462 0 735400 -389.40462 -389.40462 -0.11519537 -0.26601563 -0.13228058 0.052710104 -389.40462 0 735500 -389.40462 -389.40462 -0.0005109192 0.00046662545 -0.0020590094 5.9626327e-05 -389.40462 0 735600 -389.40462 -389.40462 -0.002328639 -0.0023303342 -0.0025113512 -0.0021442316 -389.40462 0 735700 -389.40462 -389.40462 1.7987998e-06 4.3201752e-07 -4.7639815e-07 5.44078e-06 -389.40462 0 735800 -389.40462 -389.40462 -3.2888651e-06 -3.2217426e-06 -3.7049993e-06 -2.9398535e-06 -389.40462 0 735900 -389.40462 -389.40462 -2.4027272e-08 -2.0486834e-08 -2.6719292e-08 -2.487569e-08 -389.40462 0 735933 -389.40462 -389.40462 5.3301768e-09 4.6164044e-09 6.9690192e-09 4.4051069e-09 -389.40462 0 Loop time of 0.482426 on 1 procs for 875 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40330983 -389.404615706 -389.404615706 Force two-norm initial, final = 0.389277 1.50996e-11 Force max component initial, final = 0.363537 8.27777e-12 Final line search alpha, max atom move = 1 8.27777e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 82.08 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 4.17 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.50 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.14 Other | | 0.04871 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 70 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 : 735933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735933 -389.43091 -389.43091 -74.51429 -37.072567 -48.196489 -138.27381 -389.43091 0 736000 -389.43134 -389.43134 -2.5231291 4.1018782 -10.048064 -1.623202 -389.43134 0 736100 -389.43135 -389.43135 -0.20748514 -0.12668526 -0.27897117 -0.216799 -389.43135 0 736200 -389.43135 -389.43135 -0.18293146 -0.0029382786 -0.42765621 -0.1181999 -389.43135 0 736300 -389.43135 -389.43135 -0.015553311 -0.015638083 -0.012465031 -0.018556819 -389.43135 0 736400 -389.43135 -389.43135 -0.00063379993 -0.0015904306 0.00087298639 -0.0011839556 -389.43135 0 736500 -389.43135 -389.43135 -6.2417413e-05 -2.1415714e-05 -8.16551e-05 -8.4181426e-05 -389.43135 0 736599 -389.43135 -389.43135 8.1495394e-07 1.6474818e-05 -1.0333948e-05 -3.6960079e-06 -389.43135 0 Loop time of 0.370172 on 1 procs for 666 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 = -389.430911843 -389.431353313 -389.431353313 Force two-norm initial, final = 0.190969 2.39623e-08 Force max component initial, final = 0.164251 1.95668e-08 Final line search alpha, max atom move = 1 1.95668e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30303 | 0.30303 | 0.30303 | 0.0 | 81.86 Neigh | 0.016112 | 0.016112 | 0.016112 | 0.0 | 4.35 Comm | 0.01297 | 0.01297 | 0.01297 | 0.0 | 3.50 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.14 Other | | 0.03749 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 736599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736599 -389.43862 -389.43862 -54.705436 -55.030993 -38.614688 -70.470626 -389.43862 0 736600 -389.43862 -389.43862 1.7627111 2.7933367 14.182793 -11.687996 -389.43862 0 736700 -389.43872 -389.43872 -0.088882363 -0.073645548 -0.017328825 -0.17567272 -389.43872 0 736800 -389.43872 -389.43872 0.033209873 0.032278097 0.034258831 0.033092689 -389.43872 0 736900 -389.43872 -389.43872 0.041844328 -0.0023469598 0.072676121 0.055203823 -389.43872 0 737000 -389.43872 -389.43872 -0.052267064 -0.055927163 -0.054928046 -0.045945984 -389.43872 0 737100 -389.43872 -389.43872 -0.00033230767 -0.0003352747 -0.00031807016 -0.00034357815 -389.43872 0 737200 -389.43872 -389.43872 -3.3460774e-07 3.6736136e-06 4.7715495e-07 -5.1545918e-06 -389.43872 0 737300 -389.43872 -389.43872 8.0448155e-10 -7.0942079e-10 -7.8485571e-09 1.0971423e-08 -389.43872 0 737400 -389.43872 -389.43872 1.5772755e-08 -9.4184312e-09 1.4241866e-08 4.249483e-08 -389.43872 0 Loop time of 0.430909 on 1 procs for 801 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 = -389.438620469 -389.438721305 -389.438721305 Force two-norm initial, final = 0.118542 5.59894e-11 Force max component initial, final = 0.0836992 5.04715e-11 Final line search alpha, max atom move = 1 5.04715e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36243 | 0.36243 | 0.36243 | 0.0 | 84.11 Neigh | 0.0096779 | 0.0096779 | 0.0096779 | 0.0 | 2.25 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 3.36 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.13 Other | | 0.04365 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737400 -389.42365 -389.42365 -69.339288 -94.245849 -23.184712 -90.587304 -389.42365 0 737500 -389.4237 -389.4237 0.64604221 -0.51143764 3.3549905 -0.90542624 -389.4237 0 737600 -389.4237 -389.4237 0.087564106 0.14838213 0.12744422 -0.013134032 -389.4237 0 737700 -389.4237 -389.4237 0.13035983 -0.085570049 0.30501805 0.17163148 -389.4237 0 737800 -389.4237 -389.4237 -0.0012473299 0.012495182 -0.0058069955 -0.010430176 -389.4237 0 737900 -389.4237 -389.4237 7.2404491e-07 -1.6015623e-05 2.4521631e-05 -6.3338736e-06 -389.4237 0 737936 -389.4237 -389.4237 2.5515e-06 2.4897798e-06 3.5242845e-06 1.6404356e-06 -389.4237 0 Loop time of 0.286771 on 1 procs for 536 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 = -389.423648341 -389.423702787 -389.423702787 Force two-norm initial, final = 0.158907 1.06359e-08 Force max component initial, final = 0.111926 4.18488e-09 Final line search alpha, max atom move = 1 4.18488e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24199 | 0.24199 | 0.24199 | 0.0 | 84.38 Neigh | 0.0055122 | 0.0055122 | 0.0055122 | 0.0 | 1.92 Comm | 0.0096459 | 0.0096459 | 0.0096459 | 0.0 | 3.36 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.15 Other | | 0.02915 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 737936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737936 -389.3782 -389.3782 40.62016 -8.2583607 20.633767 109.48507 -389.3782 0 738000 -389.37908 -389.37908 0.6569914 0.68289239 0.67412707 0.61395475 -389.37908 0 738100 -389.37908 -389.37908 0.041956375 0.029362889 0.09489572 0.0016105153 -389.37908 0 738200 -389.37908 -389.37908 -0.0013698535 0.045627098 -0.0093243479 -0.040412311 -389.37908 0 Loop time of 0.145891 on 1 procs for 264 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 = -389.378204313 -389.379081827 -389.379081827 Force two-norm initial, final = 0.179653 7.33051e-05 Force max component initial, final = 0.130012 5.41891e-05 Final line search alpha, max atom move = 1 5.41891e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12064 | 0.12064 | 0.12064 | 0.0 | 82.69 Neigh | 0.0055447 | 0.0055447 | 0.0055447 | 0.0 | 3.80 Comm | 0.0049968 | 0.0049968 | 0.0049968 | 0.0 | 3.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.12 Other | | 0.01451 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 738200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738200 -389.30382 -389.30382 216.66492 142.04381 81.528665 426.42227 -389.30382 0 738300 -389.30721 -389.30721 12.408575 17.859355 12.258785 7.1075855 -389.30721 0 738400 -389.30722 -389.30722 0.12093136 0.12653672 0.070653496 0.16560386 -389.30722 0 738500 -389.30722 -389.30722 -0.034951688 0.11011611 -0.089647706 -0.12532347 -389.30722 0 738551 -389.30722 -389.30722 0.0136986 0.037833265 0.028977073 -0.025714538 -389.30722 0 Loop time of 0.205435 on 1 procs for 351 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 = -389.303822906 -389.307221142 -389.307221142 Force two-norm initial, final = 0.587081 7.2795e-05 Force max component initial, final = 0.506398 4.4945e-05 Final line search alpha, max atom move = 1 4.4945e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15913 | 0.15913 | 0.15913 | 0.0 | 77.46 Neigh | 0.019188 | 0.019188 | 0.019188 | 0.0 | 9.34 Comm | 0.0074892 | 0.0074892 | 0.0074892 | 0.0 | 3.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.13 Other | | 0.01932 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 738551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738551 -389.20911 -389.20911 275.71545 142.13242 62.289547 622.72438 -389.20911 0 738600 -389.21464 -389.21464 -5.5129544 -5.2830712 -2.5605746 -8.6952176 -389.21464 0 738700 -389.21475 -389.21475 -0.47563054 -0.45526627 -0.63234107 -0.33928427 -389.21475 0 738800 -389.21475 -389.21475 -1.6520824 0.21059807 -2.6717517 -2.4950935 -389.21475 0 738900 -389.21475 -389.21475 -0.43538186 -0.56972376 -0.54448773 -0.19193409 -389.21475 0 739000 -389.21475 -389.21475 -0.027471176 -0.175291 0.0023522809 0.090525191 -389.21475 0 739100 -389.21475 -389.21475 -0.010919802 0.016161029 -0.026215612 -0.022704824 -389.21475 0 739200 -389.21475 -389.21475 -0.0068081382 -0.025600222 -0.025741789 0.030917596 -389.21475 0 739300 -389.21475 -389.21475 0.0019338762 0.0211613 -0.025446021 0.01008635 -389.21475 0 739400 -389.21475 -389.21475 -4.0652151e-05 -1.6279971e-05 -0.00020621877 0.00010054229 -389.21475 0 739500 -389.21475 -389.21475 -2.4521111e-05 -2.1110291e-05 -2.4822142e-05 -2.7630899e-05 -389.21475 0 739600 -389.21475 -389.21475 -2.1070807e-07 3.8101869e-07 -3.5354502e-07 -6.5959788e-07 -389.21475 0 739700 -389.21475 -389.21475 2.6136852e-08 3.106304e-08 2.5668956e-08 2.1678561e-08 -389.21475 0 739800 -389.21475 -389.21475 -1.9635116e-08 -2.6597281e-08 -1.4472944e-08 -1.7835123e-08 -389.21475 0 739862 -389.21475 -389.21475 -1.5278662e-08 -1.5604143e-08 -1.8759716e-08 -1.1472127e-08 -389.21475 0 Loop time of 0.708188 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209112018 -389.214748117 -389.214748117 Force two-norm initial, final = 0.813523 3.39134e-11 Force max component initial, final = 0.739726 2.22912e-11 Final line search alpha, max atom move = 1 2.22912e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59183 | 0.59183 | 0.59183 | 0.0 | 83.57 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 2.78 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.14 Other | | 0.0715 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 71 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 : 739862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739862 -389.09895 -389.09895 332.37893 141.51292 84.209451 771.41443 -389.09895 0 739900 -389.1064 -389.1064 -20.804245 -19.083388 -24.575626 -18.75372 -389.1064 0 740000 -389.10676 -389.10676 -4.2865405 -9.019182 -0.65965198 -3.1807877 -389.10676 0 740100 -389.10681 -389.10681 -0.20685692 -0.31537511 -0.047305933 -0.25788973 -389.10681 0 740200 -389.10681 -389.10681 -0.48974284 -0.46145408 -0.61748294 -0.39029149 -389.10681 0 740300 -389.10681 -389.10681 4.4808812e-05 0.0010036781 0.0011345221 -0.0020037738 -389.10681 0 740400 -389.10681 -389.10681 -0.001055102 -0.001130466 -0.00073497815 -0.001299862 -389.10681 0 740481 -389.10681 -389.10681 -8.0500357e-07 0.0002356281 -0.00017594708 -6.2096028e-05 -389.10681 0 Loop time of 0.351847 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098951944 -389.106812468 -389.106812468 Force two-norm initial, final = 0.991705 3.58295e-07 Force max component initial, final = 0.916686 2.80203e-07 Final line search alpha, max atom move = 1 2.80203e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28168 | 0.28168 | 0.28168 | 0.0 | 80.06 Neigh | 0.022208 | 0.022208 | 0.022208 | 0.0 | 6.31 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 3.59 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.13 Other | | 0.03477 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 740481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740481 -388.98324 -388.98324 415.17939 209.12 154.04547 882.37271 -388.98324 0 740500 -388.99188 -388.99188 71.303819 91.942083 121.01087 0.95850287 -388.99188 0 740600 -388.99355 -388.99355 -26.176191 -10.42741 -32.869944 -35.231218 -388.99355 0 740700 -388.99361 -388.99361 -0.22419613 -0.23038469 -1.3758707 0.93366702 -388.99361 0 740800 -388.99361 -388.99361 0.17854887 0.32514569 0.35290352 -0.1424026 -388.99361 0 740900 -388.99361 -388.99361 -0.0019509904 -0.0048474747 0.00056421266 -0.0015697091 -388.99361 0 741000 -388.99361 -388.99361 -0.0010742671 -0.00030482378 -0.0018813025 -0.0010366749 -388.99361 0 741092 -388.99361 -388.99361 -5.93135e-05 -7.4368527e-05 -4.6332546e-05 -5.7239426e-05 -388.99361 0 Loop time of 0.356536 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983244835 -388.993610571 -388.993610571 Force two-norm initial, final = 1.14692 1.25536e-07 Force max component initial, final = 1.04905 8.85028e-08 Final line search alpha, max atom move = 1 8.85028e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28113 | 0.28113 | 0.28113 | 0.0 | 78.85 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 7.85 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 3.59 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.13 Other | | 0.03408 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 97 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 : 741092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741092 -388.877 -388.877 493.56859 323.83133 206.78156 950.09288 -388.877 0 741100 -388.8847 -388.8847 -513.36768 -460.31249 -416.1316 -663.65895 -388.8847 0 741200 -388.88928 -388.88928 -63.003233 -61.037914 -107.11907 -20.852712 -388.88928 0 741300 -388.88952 -388.88952 0.093205972 1.1921092 -0.60962136 -0.30286994 -388.88952 0 741400 -388.88952 -388.88952 -0.56764479 -0.37711399 -0.62241305 -0.70340733 -388.88952 0 741500 -388.88952 -388.88952 0.2415843 0.47384631 0.10749906 0.14340751 -388.88952 0 741600 -388.88952 -388.88952 0.00047992289 0.0015674159 -0.0035892242 0.003461577 -388.88952 0 741700 -388.88952 -388.88952 -0.0013921219 -0.0012149156 -0.0014909554 -0.0014704946 -388.88952 0 741800 -388.88952 -388.88952 9.0816896e-07 -2.665392e-05 -4.0218933e-06 3.340032e-05 -388.88952 0 741900 -388.88952 -388.88952 -7.5543113e-09 -2.7537141e-08 -2.1316726e-09 7.00588e-09 -388.88952 0 742000 -388.88952 -388.88952 -5.3005343e-09 -6.5210061e-09 -3.9159441e-09 -5.4646528e-09 -388.88952 0 742062 -388.88952 -388.88952 -9.8506136e-10 -4.1334412e-09 1.6780736e-09 -4.9981651e-10 -388.88952 0 Loop time of 0.573418 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876999651 -388.889524757 -388.889524757 Force two-norm initial, final = 1.26765 5.89403e-12 Force max component initial, final = 1.13041 4.92255e-12 Final line search alpha, max atom move = 1 4.92255e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44478 | 0.44478 | 0.44478 | 0.0 | 77.57 Neigh | 0.052499 | 0.052499 | 0.052499 | 0.0 | 9.16 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 3.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.05416 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742062 -388.86045 -388.86045 113.79016 49.688113 107.25211 184.43024 -388.86045 0 742100 -388.86113 -388.86113 -29.933459 -23.823343 -17.750785 -48.226248 -388.86113 0 742200 -388.86116 -388.86116 -0.48388833 1.6157257 -4.9673481 1.8999575 -388.86116 0 742300 -388.86116 -388.86116 -0.0029319233 -0.011352376 0.024205091 -0.021648485 -388.86116 0 742400 -388.86116 -388.86116 0.038182258 0.070621038 0.018366858 0.025558878 -388.86116 0 742500 -388.86116 -388.86116 0.00028005494 0.00077320115 0.0012572908 -0.0011903271 -388.86116 0 742600 -388.86116 -388.86116 -4.0274538e-06 2.3944177e-05 1.6185256e-05 -5.2211794e-05 -388.86116 0 742700 -388.86116 -388.86116 -8.295439e-07 -8.6627388e-07 -8.7927892e-07 -7.4307888e-07 -388.86116 0 742800 -388.86116 -388.86116 -7.8019313e-09 -1.0002655e-08 -1.9836792e-08 6.4336531e-09 -388.86116 0 742871 -388.86116 -388.86116 -2.3915052e-09 -1.3720749e-09 -5.096768e-09 -7.0567274e-10 -388.86116 0 Loop time of 0.454239 on 1 procs for 809 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860447928 -388.861164151 -388.861164151 Force two-norm initial, final = 0.273757 1.00956e-11 Force max component initial, final = 0.219633 6.07029e-12 Final line search alpha, max atom move = 1 6.07029e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37021 | 0.37021 | 0.37021 | 0.0 | 81.50 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 4.90 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 3.51 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.14 Other | | 0.04511 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 78 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 : 742871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742871 -388.76331 -388.76331 400.20634 288.57974 124.91561 787.12367 -388.76331 0 742900 -388.77223 -388.77223 40.534144 21.718781 50.460068 49.423584 -388.77223 0 743000 -388.77307 -388.77307 6.6115155 4.0020508 10.521177 5.3113186 -388.77307 0 743100 -388.77316 -388.77316 0.82053988 -0.43020471 2.1828879 0.70893643 -388.77316 0 743200 -388.77316 -388.77316 -0.05157327 -0.055739024 -0.052110424 -0.046870364 -388.77316 0 743300 -388.77316 -388.77316 0.027282398 0.028552178 0.022536679 0.030758338 -388.77316 0 743400 -388.77316 -388.77316 0.018136289 0.024658093 0.01966367 0.010087105 -388.77316 0 743500 -388.77316 -388.77316 0.0024900658 0.0029192427 0.0027104389 0.0018405157 -388.77316 0 743600 -388.77316 -388.77316 1.2734029e-05 1.2140089e-05 1.2704542e-05 1.3357455e-05 -388.77316 0 743700 -388.77316 -388.77316 -5.7622673e-08 -1.3690051e-07 -1.8701772e-08 -1.7265737e-08 -388.77316 0 743751 -388.77316 -388.77316 -5.7766674e-09 1.9666666e-08 -3.2970083e-08 -4.0265846e-09 -388.77316 0 Loop time of 0.491058 on 1 procs for 880 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 = -388.763313189 -388.773158883 -388.773158883 Force two-norm initial, final = 1.05258 4.72387e-11 Force max component initial, final = 0.937576 3.93056e-11 Final line search alpha, max atom move = 1 3.93056e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40251 | 0.40251 | 0.40251 | 0.0 | 81.97 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 4.52 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 3.47 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.04856 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743751 -388.69155 -388.69155 366.86048 304.85322 112.16075 683.56746 -388.69155 0 743800 -388.70041 -388.70041 4.4383542 -10.645983 11.342728 12.618318 -388.70041 0 743900 -388.70125 -388.70125 -36.489424 -39.189348 -31.092612 -39.186311 -388.70125 0 744000 -388.70128 -388.70128 -0.1235133 -0.099114482 -0.1928427 -0.078582704 -388.70128 0 744100 -388.70128 -388.70128 0.010382685 -0.071606608 0.077418036 0.025336628 -388.70128 0 744200 -388.70128 -388.70128 0.15147019 0.21706713 0.46745682 -0.23011339 -388.70128 0 744300 -388.70128 -388.70128 0.23034964 0.2514105 0.25332865 0.18630977 -388.70128 0 744400 -388.70128 -388.70128 0.048909356 0.10079611 0.04141727 0.0045146909 -388.70128 0 744500 -388.70128 -388.70128 0.15899547 0.20003207 0.15610606 0.12084828 -388.70128 0 744600 -388.70128 -388.70128 -0.00062979088 0.034640812 -0.0023775718 -0.034152613 -388.70128 0 744700 -388.70128 -388.70128 0.00056932514 -0.025406898 -0.011902215 0.039017089 -388.70128 0 744800 -388.70128 -388.70128 0.0026601385 -0.0017823347 -0.0056779326 0.015440683 -388.70128 0 744900 -388.70128 -388.70128 -0.0053259843 -0.0089736029 -0.0098248606 0.0028205107 -388.70128 0 745000 -388.70128 -388.70128 0.0012435295 0.0012855278 0.0014786133 0.00096644749 -388.70128 0 745034 -388.70128 -388.70128 4.2529878e-05 2.2503603e-05 -6.6963235e-06 0.00011178235 -388.70128 0 Loop time of 0.703361 on 1 procs for 1283 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.691546606 -388.701276337 -388.701276337 Force two-norm initial, final = 0.938544 5.06195e-07 Force max component initial, final = 0.814879 1.3324e-07 Final line search alpha, max atom move = 1 1.3324e-07 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57865 | 0.57865 | 0.57865 | 0.0 | 82.27 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 4.13 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 3.47 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.13 Other | | 0.0702 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 103 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 : 745034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745034 -388.64115 -388.64115 302.84731 298.63885 99.823604 510.07947 -388.64115 0 745100 -388.65069 -388.65069 -69.977666 -68.517898 -73.19451 -68.220591 -388.65069 0 745200 -388.6512 -388.6512 10.874825 5.3129906 7.6451153 19.666369 -388.6512 0 745300 -388.65124 -388.65124 1.3680688 3.5638603 0.88861952 -0.34827344 -388.65124 0 745400 -388.65124 -388.65124 -0.14808729 -0.45238688 -0.87493743 0.88306243 -388.65124 0 745500 -388.65125 -388.65125 0.18583049 0.28626798 0.14887993 0.12234357 -388.65125 0 745600 -388.65125 -388.65125 0.0083536317 0.013233215 0.0093379737 0.0024897065 -388.65125 0 745700 -388.65125 -388.65125 -0.011324642 -0.0074961036 -0.029772659 0.0032948349 -388.65125 0 745800 -388.65125 -388.65125 -0.00079704061 0.00058068672 -0.00094855899 -0.0020232496 -388.65125 0 745900 -388.65125 -388.65125 -1.4012124e-06 -5.3882843e-05 -1.4898393e-06 5.1169046e-05 -388.65125 0 745911 -388.65125 -388.65125 1.1566995e-05 1.3092763e-06 2.9452196e-05 3.9395113e-06 -388.65125 0 Loop time of 0.500174 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641152851 -388.651245165 -388.651245165 Force two-norm initial, final = 0.745153 4.0276e-08 Force max component initial, final = 0.608652 3.51906e-08 Final line search alpha, max atom move = 1 3.51906e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39581 | 0.39581 | 0.39581 | 0.0 | 79.14 Neigh | 0.037366 | 0.037366 | 0.037366 | 0.0 | 7.47 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.65 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.13 Other | | 0.048 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 122.603 Neighbor list builds = 133 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745911 -388.61203 -388.61203 262.25929 299.52023 69.834115 417.42351 -388.61203 0 746000 -388.61835 -388.61835 1.8199429 15.284267 -6.0735484 -3.7508901 -388.61835 0 746100 -388.61856 -388.61856 -1.0943113 -3.4783115 1.7289264 -1.5335488 -388.61856 0 746200 -388.61856 -388.61856 0.043496828 -0.14350269 0.10941491 0.16457826 -388.61856 0 746300 -388.61856 -388.61856 0.57216954 -0.044346039 0.60032971 1.1605249 -388.61856 0 746400 -388.61856 -388.61856 -0.015902553 -0.017710127 -0.015768223 -0.014229309 -388.61856 0 746500 -388.61856 -388.61856 -0.00024375047 -0.00026256873 -0.00021301414 -0.00025566854 -388.61856 0 746600 -388.61856 -388.61856 -3.4174189e-05 -2.2656118e-05 -3.9209679e-05 -4.0656771e-05 -388.61856 0 746700 -388.61856 -388.61856 -1.5407046e-07 -1.5804606e-07 -1.6345302e-07 -1.407123e-07 -388.61856 0 746800 -388.61856 -388.61856 4.4655141e-09 -3.2351221e-09 1.1412698e-09 1.5490395e-08 -388.61856 0 746851 -388.61856 -388.61856 -4.3511466e-09 -1.3423455e-08 -2.8875898e-09 3.2576053e-09 -388.61856 0 Loop time of 0.522167 on 1 procs for 940 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 = -388.61203256 -388.618564989 -388.618564989 Force two-norm initial, final = 0.64094 2.36195e-11 Force max component initial, final = 0.498632 1.60465e-11 Final line search alpha, max atom move = 1 1.60465e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42287 | 0.42287 | 0.42287 | 0.0 | 80.98 Neigh | 0.028701 | 0.028701 | 0.028701 | 0.0 | 5.50 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.13 Other | | 0.05137 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 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 : 746851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746851 -388.59784 -388.59784 329.51493 424.33032 83.370835 480.84363 -388.59784 0 746900 -388.60696 -388.60696 -76.383924 74.733894 -180.27521 -123.61046 -388.60696 0 747000 -388.61359 -388.61359 -22.653504 -18.457762 -29.404611 -20.098138 -388.61359 0 747100 -388.61389 -388.61389 0.22824768 -1.2622574 -0.50278662 2.449787 -388.61389 0 747200 -388.61391 -388.61391 -7.8604221 -7.6710286 -7.5048083 -8.4054295 -388.61391 0 747300 -388.61391 -388.61391 0.12783996 0.13514112 0.13401022 0.11436855 -388.61391 0 747400 -388.61391 -388.61391 0.00081458495 -0.0079193789 0.0085875308 0.001775603 -388.61391 0 747500 -388.61391 -388.61391 0.0003690079 -0.00088368738 -0.00093038419 0.0029210953 -388.61391 0 747600 -388.61391 -388.61391 2.4506149e-06 -1.639473e-06 -8.6061924e-06 1.759751e-05 -388.61391 0 747700 -388.61391 -388.61391 7.7797455e-09 4.0959808e-07 3.6178847e-07 -7.4804731e-07 -388.61391 0 747800 -388.61391 -388.61391 3.9653179e-09 -8.3960564e-09 1.8197577e-08 2.0944329e-09 -388.61391 0 747900 -388.61391 -388.61391 5.4635145e-09 6.7277771e-09 -7.9205764e-10 1.0454824e-08 -388.61391 0 747940 -388.61391 -388.61391 4.3427366e-10 1.6261242e-10 -4.4769784e-10 1.5879064e-09 -388.61391 0 Loop time of 0.602866 on 1 procs for 1089 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 = -388.597835995 -388.613911414 -388.613911414 Force two-norm initial, final = 0.787887 2.42468e-12 Force max component initial, final = 0.574904 1.89775e-12 Final line search alpha, max atom move = 1 1.89775e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49191 | 0.49191 | 0.49191 | 0.0 | 81.60 Neigh | 0.029437 | 0.029437 | 0.029437 | 0.0 | 4.88 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 3.49 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.14 Other | | 0.05953 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747940 -388.62163 -388.62163 173.40049 161.12219 121.9964 237.08287 -388.62163 0 748000 -388.62292 -388.62292 -5.0576353 1.350543 -16.117287 -0.40616222 -388.62292 0 748100 -388.62306 -388.62306 -1.259837 -2.2465139 -1.3909425 -0.14205467 -388.62306 0 748200 -388.62306 -388.62306 -0.041441985 -0.057101439 0.026203819 -0.093428335 -388.62306 0 748300 -388.62306 -388.62306 -0.001095324 0.0263051 -0.030052775 0.00046170303 -388.62306 0 748400 -388.62306 -388.62306 2.7815839e-05 0.003438168 0.0039389515 -0.007293672 -388.62306 0 748500 -388.62306 -388.62306 -0.00012389068 0.0017292578 -0.00033921453 -0.0017617153 -388.62306 0 748600 -388.62306 -388.62306 0.00050659355 0.001942311 0.0024301199 -0.0028526503 -388.62306 0 748700 -388.62306 -388.62306 -3.030979e-07 -8.0406075e-07 -2.1840628e-06 2.0788298e-06 -388.62306 0 748723 -388.62306 -388.62306 -1.5409708e-07 -3.0885309e-05 9.2369612e-05 -6.1946595e-05 -388.62306 0 Loop time of 0.436365 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621634536 -388.623062499 -388.623062499 Force two-norm initial, final = 0.379607 1.38961e-07 Force max component initial, final = 0.284227 1.10787e-07 Final line search alpha, max atom move = 1 1.10787e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35374 | 0.35374 | 0.35374 | 0.0 | 81.07 Neigh | 0.022873 | 0.022873 | 0.022873 | 0.0 | 5.24 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.53 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.14 Other | | 0.04366 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 748723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748723 -388.62748 -388.62748 123.61158 100.23363 126.83478 143.76632 -388.62748 0 748800 -388.62793 -388.62793 -13.928389 -22.195846 -6.2479956 -13.341325 -388.62793 0 748900 -388.62796 -388.62796 0.05967979 0.024187899 0.070526252 0.08432522 -388.62796 0 749000 -388.62796 -388.62796 -0.018879274 -0.025681239 -0.0017583256 -0.029198257 -388.62796 0 749100 -388.62796 -388.62796 0.0067041437 0.011594824 -0.00067799896 0.0091956062 -388.62796 0 749200 -388.62796 -388.62796 -5.9836894e-08 -8.3349858e-07 -6.2601219e-07 1.2800001e-06 -388.62796 0 749271 -388.62796 -388.62796 2.4037776e-07 1.8787291e-07 -6.1063455e-07 1.1438949e-06 -388.62796 0 Loop time of 0.309325 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 = -388.627483351 -388.627959488 -388.627959488 Force two-norm initial, final = 0.262582 1.58067e-09 Force max component initial, final = 0.172444 1.37224e-09 Final line search alpha, max atom move = 1 1.37224e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24828 | 0.24828 | 0.24828 | 0.0 | 80.27 Neigh | 0.018663 | 0.018663 | 0.018663 | 0.0 | 6.03 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.60 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.13 Other | | 0.03079 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 749271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749271 -388.62502 -388.62502 -67.262584 -54.114823 -71.901267 -75.771661 -388.62502 0 749300 -388.62513 -388.62513 2.9887441 1.4100951 8.604822 -1.0486848 -388.62513 0 749400 -388.62516 -388.62516 0.92442145 0.99193928 0.81113143 0.97019364 -388.62516 0 749500 -388.62516 -388.62516 -0.28662002 -0.29470873 -0.18374253 -0.38140879 -388.62516 0 749600 -388.62516 -388.62516 -0.27070178 -0.54846887 -0.27980879 0.016172332 -388.62516 0 749700 -388.62516 -388.62516 -0.017384314 -0.017343154 -0.020155633 -0.014654154 -388.62516 0 749800 -388.62516 -388.62516 -0.00011633262 -0.0012331701 0.0013409175 -0.00045674522 -388.62516 0 749900 -388.62516 -388.62516 -0.00012724725 -9.1676596e-05 -0.00016308111 -0.00012698403 -388.62516 0 750000 -388.62516 -388.62516 1.0483839e-05 1.2564045e-05 9.1790299e-06 9.7084431e-06 -388.62516 0 750100 -388.62516 -388.62516 -2.2848506e-07 -1.0026816e-07 -2.788675e-07 -3.0631951e-07 -388.62516 0 750193 -388.62516 -388.62516 -6.3215256e-09 -4.7071788e-09 -5.15715e-09 -9.1002479e-09 -388.62516 0 Loop time of 0.499814 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625016476 -388.625159582 -388.625159582 Force two-norm initial, final = 0.142699 1.80615e-11 Force max component initial, final = 0.0909139 1.0918e-11 Final line search alpha, max atom move = 1 1.0918e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 83.74 Neigh | 0.012272 | 0.012272 | 0.012272 | 0.0 | 2.46 Comm | 0.017072 | 0.017072 | 0.017072 | 0.0 | 3.42 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.14 Other | | 0.05117 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750193 -388.61596 -388.61596 -157.06703 -143.4698 -126.83017 -200.90113 -388.61596 0 750200 -388.61644 -388.61644 -13.685249 -36.179729 26.355796 -31.231813 -388.61644 0 750300 -388.61738 -388.61738 -6.5395591 -5.893078 -8.6404553 -5.085144 -388.61738 0 750400 -388.61755 -388.61755 -0.28315788 -0.12365472 -0.04295198 -0.68286693 -388.61755 0 750500 -388.61756 -388.61756 0.24713561 0.072053251 0.47975226 0.18960133 -388.61756 0 750600 -388.61756 -388.61756 0.063459642 0.03601919 0.19359544 -0.039235701 -388.61756 0 750700 -388.61756 -388.61756 0.016916719 0.021856892 0.005841502 0.023051763 -388.61756 0 750800 -388.61756 -388.61756 0.02878939 0.034744852 0.013081221 0.038542097 -388.61756 0 750900 -388.61756 -388.61756 4.5215889e-05 0.00013506597 -0.00012000594 0.00012058763 -388.61756 0 750903 -388.61756 -388.61756 4.5388638e-07 -1.4249013e-06 -4.60217e-05 4.8808261e-05 -388.61756 0 Loop time of 0.401278 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615955741 -388.617556507 -388.617556507 Force two-norm initial, final = 0.337623 1.75739e-06 Force max component initial, final = 0.241006 4.03328e-07 Final line search alpha, max atom move = 1 4.03328e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32527 | 0.32527 | 0.32527 | 0.0 | 81.06 Neigh | 0.021849 | 0.021849 | 0.021849 | 0.0 | 5.44 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.13 Other | | 0.0396 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 750903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750903 -388.6093 -388.6093 -270.28453 -275.14631 -118.44954 -417.25773 -388.6093 0 751000 -388.61642 -388.61642 27.652002 14.276848 27.78084 40.898319 -388.61642 0 751100 -388.61685 -388.61685 -0.71866485 -2.8100822 1.366482 -0.71239436 -388.61685 0 751200 -388.61687 -388.61687 -0.25914446 -0.27112793 -0.20464037 -0.30166508 -388.61687 0 751300 -388.61687 -388.61687 0.0051325394 0.040331374 -0.049964214 0.025030458 -388.61687 0 751400 -388.61687 -388.61687 0.013412949 0.021112846 0.0076161483 0.011509854 -388.61687 0 751500 -388.61687 -388.61687 6.6986422e-06 1.9417151e-05 -1.0801483e-05 1.1480259e-05 -388.61687 0 751600 -388.61687 -388.61687 1.2310108e-06 2.7836467e-06 -4.2963927e-07 1.3390248e-06 -388.61687 0 751700 -388.61687 -388.61687 -3.1806148e-08 -3.187312e-08 -5.2918581e-08 -1.0626742e-08 -388.61687 0 751793 -388.61687 -388.61687 1.4671056e-10 -1.3621488e-09 -1.1991124e-09 3.0013929e-09 -388.61687 0 Loop time of 0.524603 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609300733 -388.616869749 -388.616869749 Force two-norm initial, final = 0.624194 5.47687e-12 Force max component initial, final = 0.500102 3.59719e-12 Final line search alpha, max atom move = 1 3.59719e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40596 | 0.40596 | 0.40596 | 0.0 | 77.39 Neigh | 0.049813 | 0.049813 | 0.049813 | 0.0 | 9.50 Comm | 0.019203 | 0.019203 | 0.019203 | 0.0 | 3.66 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.04891 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751793 -388.62722 -388.62722 -352.81726 -424.10631 -92.558915 -541.78655 -388.62722 0 751800 -388.63078 -388.63078 -43.460522 -31.574868 -60.866274 -37.940423 -388.63078 0 751900 -388.638 -388.638 -22.621481 -49.696318 -19.927855 1.7597299 -388.638 0 752000 -388.63809 -388.63809 0.10667324 0.509496 -0.31134958 0.1218733 -388.63809 0 752100 -388.63809 -388.63809 0.52942623 1.0258538 -2.153871 2.7162959 -388.63809 0 752200 -388.6381 -388.6381 0.16671686 0.29422863 -0.12701798 0.33293994 -388.6381 0 752300 -388.6381 -388.6381 0.015724662 -0.083595899 0.0029337737 0.12783611 -388.6381 0 752368 -388.6381 -388.6381 -0.0021937213 0.0054832975 -0.0087680625 -0.0032963987 -388.6381 0 Loop time of 0.345296 on 1 procs for 575 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 = -388.627218168 -388.63809533 -388.63809533 Force two-norm initial, final = 0.845432 2.68119e-05 Force max component initial, final = 0.64845 1.04754e-05 Final line search alpha, max atom move = 1 1.04754e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26133 | 0.26133 | 0.26133 | 0.0 | 75.68 Neigh | 0.038635 | 0.038635 | 0.038635 | 0.0 | 11.19 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 3.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.03188 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752368 -388.67203 -388.67203 -331.14908 -291.9849 -88.349915 -613.11242 -388.67203 0 752400 -388.68047 -388.68047 146.05854 225.06633 95.166535 117.94276 -388.68047 0 752500 -388.68231 -388.68231 -71.217995 -86.556321 -15.264303 -111.83336 -388.68231 0 752600 -388.68236 -388.68236 -0.29356749 0.51853022 -0.763279 -0.6359537 -388.68236 0 752700 -388.68236 -388.68236 -0.59346499 -0.92270916 -0.25874818 -0.59893762 -388.68236 0 752800 -388.68236 -388.68236 0.00081350393 0.0027622443 0.0021582244 -0.0024799569 -388.68236 0 752900 -388.68236 -388.68236 -0.0005077086 -0.00057753183 -0.00070243733 -0.00024315665 -388.68236 0 753000 -388.68236 -388.68236 -4.55485e-06 6.9229461e-05 -0.00014908914 6.6195124e-05 -388.68236 0 753100 -388.68236 -388.68236 -4.1031263e-06 -4.1193314e-06 -4.627247e-06 -3.5628007e-06 -388.68236 0 753200 -388.68236 -388.68236 -3.52722e-10 3.5930744e-09 9.2831348e-10 -5.5795539e-09 -388.68236 0 753271 -388.68236 -388.68236 -7.2587696e-10 -2.9374233e-09 1.1195753e-09 -3.5978295e-10 -388.68236 0 Loop time of 0.50813 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672034434 -388.682359461 -388.682359461 Force two-norm initial, final = 0.838641 5.16713e-12 Force max component initial, final = 0.732741 3.50611e-12 Final line search alpha, max atom move = 1 3.50611e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40776 | 0.40776 | 0.40776 | 0.0 | 80.25 Neigh | 0.032092 | 0.032092 | 0.032092 | 0.0 | 6.32 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.55 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.04946 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753271 -388.73929 -388.73929 -283.76335 -274.37285 -111.63065 -465.28656 -388.73929 0 753300 -388.7467 -388.7467 -9.3575172 -7.744969 10.4831 -30.810682 -388.7467 0 753400 -388.74916 -388.74916 9.2287357 11.388185 12.5792 3.7188226 -388.74916 0 753500 -388.74921 -388.74921 0.054009084 -4.3650193 0.88312813 3.6439184 -388.74921 0 753600 -388.74922 -388.74922 0.49257774 0.49779897 0.48327933 0.49665493 -388.74922 0 753700 -388.74922 -388.74922 -0.11412786 -0.09413139 -0.18190151 -0.066350694 -388.74922 0 753800 -388.74922 -388.74922 -0.045239645 -0.030069623 -0.062301764 -0.043347548 -388.74922 0 753900 -388.74922 -388.74922 -0.19651697 -0.19822713 -0.2678816 -0.12344218 -388.74922 0 754000 -388.74922 -388.74922 0.0073558112 0.045500326 -0.077402919 0.053970027 -388.74922 0 754100 -388.74922 -388.74922 -8.1222219e-05 -0.00019742513 0.00082452935 -0.00087077088 -388.74922 0 754200 -388.74922 -388.74922 -5.5676589e-05 -6.3890284e-05 -5.0819928e-05 -5.2319557e-05 -388.74922 0 754300 -388.74922 -388.74922 -7.3820416e-07 1.7095707e-05 -1.7630125e-05 -1.6801943e-06 -388.74922 0 754400 -388.74922 -388.74922 -6.7561583e-08 5.4137323e-08 -1.497443e-07 -1.0707777e-07 -388.74922 0 754500 -388.74922 -388.74922 -4.8701036e-09 -7.2519766e-09 -3.3241064e-09 -4.0342278e-09 -388.74922 0 754575 -388.74922 -388.74922 -1.6456192e-09 -1.7661123e-09 -6.2356657e-09 3.0649203e-09 -388.74922 0 Loop time of 0.723257 on 1 procs for 1304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739294941 -388.749217766 -388.749217766 Force two-norm initial, final = 0.689666 9.31506e-12 Force max component initial, final = 0.555398 7.43443e-12 Final line search alpha, max atom move = 1 7.43443e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59548 | 0.59548 | 0.59548 | 0.0 | 82.33 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 4.21 Comm | 0.024867 | 0.024867 | 0.024867 | 0.0 | 3.44 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.13 Other | | 0.07136 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754575 -388.82503 -388.82503 -293.40981 -266.91364 -118.78 -494.53578 -388.82503 0 754600 -388.83172 -388.83172 -28.099902 4.6921885 -55.638666 -33.35323 -388.83172 0 754700 -388.8331 -388.8331 -8.74266 -12.182103 -17.439177 3.3933002 -388.8331 0 754800 -388.83318 -388.83318 1.8407638 1.5314111 2.0607983 1.9300821 -388.83318 0 754900 -388.83318 -388.83318 -0.041918689 -0.062151633 0.080910495 -0.14451493 -388.83318 0 755000 -388.83318 -388.83318 0.0099718293 0.023349644 0.011205502 -0.0046396587 -388.83318 0 755100 -388.83318 -388.83318 0.0018228679 -0.017292054 0.0018167109 0.020943947 -388.83318 0 755200 -388.83318 -388.83318 -0.046435426 -0.052583774 -0.045881736 -0.040840767 -388.83318 0 755300 -388.83318 -388.83318 0.026970696 0.023898431 0.031043107 0.025970551 -388.83318 0 755400 -388.83318 -388.83318 6.6673198e-06 -0.00014925526 -0.00020665317 0.00037591039 -388.83318 0 755500 -388.83318 -388.83318 9.2192482e-07 -7.1607046e-06 7.5408033e-07 9.1723987e-06 -388.83318 0 755600 -388.83318 -388.83318 8.4902456e-10 -1.4957043e-10 1.7256789e-09 9.7096519e-10 -388.83318 0 755651 -388.83318 -388.83318 -7.9728839e-09 -3.7625758e-08 1.0832722e-09 1.2623834e-08 -388.83318 0 Loop time of 0.613076 on 1 procs for 1076 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825025597 -388.83317879 -388.83317879 Force two-norm initial, final = 0.722024 4.74906e-11 Force max component initial, final = 0.589707 4.48334e-11 Final line search alpha, max atom move = 1 4.48334e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49324 | 0.49324 | 0.49324 | 0.0 | 80.45 Neigh | 0.037594 | 0.037594 | 0.037594 | 0.0 | 6.13 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.52 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.05975 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 127 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755651 -388.92117 -388.92117 -388.89118 -343.49484 -210.46087 -612.71783 -388.92117 0 755700 -388.93295 -388.93295 -171.67835 -168.46247 -177.03861 -169.53397 -388.93295 0 755800 -388.93375 -388.93375 -1.5770282 3.5400871 -2.7707737 -5.5003981 -388.93375 0 755900 -388.93379 -388.93379 0.37200762 0.3034925 0.77758089 0.034949449 -388.93379 0 756000 -388.9338 -388.9338 0.32633342 0.28203581 0.50431379 0.19265068 -388.9338 0 756100 -388.9338 -388.9338 -0.093343489 -0.14214132 0.33625734 -0.47414648 -388.9338 0 756200 -388.9338 -388.9338 -0.00080896506 -0.0093010822 0.015828098 -0.0089539107 -388.9338 0 756300 -388.9338 -388.9338 -0.0002306573 -0.00029029856 -0.00025749881 -0.00014417454 -388.9338 0 756400 -388.9338 -388.9338 1.0355423e-08 -9.0966788e-08 2.1371101e-07 -9.1677952e-08 -388.9338 0 756500 -388.9338 -388.9338 2.8182225e-09 -5.9804573e-10 7.2859339e-09 1.7667792e-09 -388.9338 0 756600 -388.9338 -388.9338 2.3074966e-08 5.4533978e-08 3.2522274e-11 1.4658398e-08 -388.9338 0 756700 -388.9338 -388.9338 -2.1681156e-09 -1.4913223e-09 -1.9798707e-09 -3.0331539e-09 -388.9338 0 756785 -388.9338 -388.9338 6.3685469e-10 1.2224247e-09 9.9138712e-10 -3.0324776e-10 -388.9338 0 Loop time of 0.654354 on 1 procs for 1134 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 = -388.921167288 -388.933796897 -388.933796897 Force two-norm initial, final = 0.915415 2.07835e-12 Force max component initial, final = 0.730068 1.45483e-12 Final line search alpha, max atom move = 1 1.45483e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52418 | 0.52418 | 0.52418 | 0.0 | 80.11 Neigh | 0.042625 | 0.042625 | 0.042625 | 0.0 | 6.51 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 3.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.13 Other | | 0.0635 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 143 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756785 -389.04573 -389.04573 -463.12501 -296.24837 -184.56108 -908.56559 -389.04573 0 756800 -389.05634 -389.05634 42.381166 -58.521063 205.3752 -19.710636 -389.05634 0 756900 -389.05875 -389.05875 22.974702 -3.3406951 -6.7088886 78.973691 -389.05875 0 757000 -389.059 -389.059 -0.34194114 0.89778853 -1.6487751 -0.27483688 -389.059 0 757100 -389.059 -389.059 0.67663877 0.59654272 -0.51647173 1.9498453 -389.059 0 757200 -389.059 -389.059 0.033760232 0.037426374 0.0028173007 0.061037022 -389.059 0 757300 -389.059 -389.059 0.041037126 0.046773999 0.068652303 0.0076850768 -389.059 0 757400 -389.059 -389.059 0.039919418 0.04507512 0.091873347 -0.017190213 -389.059 0 757500 -389.059 -389.059 -0.026024084 -0.031228235 -0.025135046 -0.021708971 -389.059 0 757600 -389.059 -389.059 -0.0003384729 0.00024694689 -0.00041979254 -0.00084257306 -389.059 0 757700 -389.059 -389.059 7.241206e-05 -0.00022535149 0.00016279773 0.00027978994 -389.059 0 757711 -389.059 -389.059 -3.623982e-05 6.3905169e-05 -4.4211107e-05 -0.00012841352 -389.059 0 Loop time of 0.552179 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045730698 -389.058997576 -389.058997576 Force two-norm initial, final = 1.2014 1.85027e-07 Force max component initial, final = 1.08129 1.52846e-07 Final line search alpha, max atom move = 1 1.52846e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43544 | 0.43544 | 0.43544 | 0.0 | 78.86 Neigh | 0.044091 | 0.044091 | 0.044091 | 0.0 | 7.98 Comm | 0.0197 | 0.0197 | 0.0197 | 0.0 | 3.57 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.12 Other | | 0.05216 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757711 -389.18005 -389.18005 -324.57399 -115.96208 -90.947366 -766.81253 -389.18005 0 757800 -389.18892 -389.18892 -4.5380377 -9.7106454 -0.75409552 -3.149372 -389.18892 0 757900 -389.189 -389.189 -9.6641968 -1.0607959 -14.302305 -13.62949 -389.189 0 758000 -389.18902 -389.18902 -1.1876331 -0.21232902 -2.4205206 -0.9300496 -389.18902 0 758100 -389.18902 -389.18902 -0.0013609062 0.12818256 -0.28477214 0.15250686 -389.18902 0 758200 -389.18902 -389.18902 -0.025792237 -0.069375959 -0.10861924 0.10061849 -389.18902 0 758300 -389.18902 -389.18902 -0.016331052 -0.0010414051 -0.015614312 -0.032337439 -389.18902 0 758395 -389.18902 -389.18902 -0.0014329375 -0.032659875 0.0026026132 0.025758449 -389.18902 0 Loop time of 0.399153 on 1 procs for 684 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 = -389.180053309 -389.189024616 -389.189024616 Force two-norm initial, final = 0.976465 5.13519e-05 Force max component initial, final = 0.911743 3.8802e-05 Final line search alpha, max atom move = 1 3.8802e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3187 | 0.3187 | 0.3187 | 0.0 | 79.84 Neigh | 0.028428 | 0.028428 | 0.028428 | 0.0 | 7.12 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.50 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.12 Other | | 0.03748 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758395 -389.30362 -389.30362 -250.82714 -60.820426 -54.995124 -636.66588 -389.30362 0 758400 -389.30845 -389.30845 -301.8802 -449.76615 -458.16231 2.2878695 -389.30845 0 758500 -389.31054 -389.31054 -16.619649 -21.492909 -2.7802374 -25.5858 -389.31054 0 758600 -389.31062 -389.31062 -1.2956358 -2.1446989 0.30705332 -2.0492619 -389.31062 0 758700 -389.31062 -389.31062 -1.163971 -0.50683935 -0.98171812 -2.0033557 -389.31062 0 758800 -389.31062 -389.31062 0.050166453 0.14240981 -0.37322694 0.38131649 -389.31062 0 758900 -389.31062 -389.31062 0.30669798 0.29641448 0.34458954 0.27908992 -389.31062 0 759000 -389.31062 -389.31062 -0.015814766 0.059580277 -0.0090070689 -0.098017507 -389.31062 0 759100 -389.31062 -389.31062 -0.028074822 -0.024583334 -0.031754128 -0.027887005 -389.31062 0 759193 -389.31062 -389.31062 -0.00046966466 -0.00039817373 -0.00050640422 -0.00050441603 -389.31062 0 Loop time of 0.460702 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303624883 -389.310619081 -389.310619081 Force two-norm initial, final = 0.812245 1.07852e-06 Force max component initial, final = 0.756576 6.01523e-07 Final line search alpha, max atom move = 1 6.01523e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37229 | 0.37229 | 0.37229 | 0.0 | 80.81 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 6.10 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 3.46 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.13 Other | | 0.04366 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 759193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759193 -389.41366 -389.41366 -227.31129 -82.120385 -77.368045 -522.44545 -389.41366 0 759200 -389.41742 -389.41742 -43.259911 -45.522028 -44.53558 -39.722124 -389.41742 0 759300 -389.41876 -389.41876 -0.90177113 -0.42420863 -1.5438797 -0.73722512 -389.41876 0 759400 -389.4188 -389.4188 3.0524261 0.82970948 3.3784509 4.9491179 -389.4188 0 759500 -389.4188 -389.4188 0.018180735 0.074737516 -0.071696673 0.051501362 -389.4188 0 759600 -389.4188 -389.4188 0.022934663 0.12413688 -0.05780155 0.0024686563 -389.4188 0 759700 -389.4188 -389.4188 0.044607995 0.017746307 0.0558087 0.060268977 -389.4188 0 759800 -389.4188 -389.4188 0.0095605569 0.027859826 -0.026278689 0.027100534 -389.4188 0 759830 -389.4188 -389.4188 0.0025573333 0.005267769 -0.00078911735 0.0031933484 -389.4188 0 Loop time of 0.373358 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413662117 -389.418800524 -389.418800524 Force two-norm initial, final = 0.680512 1.08252e-05 Force max component initial, final = 0.620566 6.25366e-06 Final line search alpha, max atom move = 1 6.25366e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29789 | 0.29789 | 0.29789 | 0.0 | 79.79 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 7.20 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.50 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03499 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 759830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759830 -389.5019 -389.5019 -91.520331 53.049408 -13.656673 -313.95373 -389.5019 0 759900 -389.50421 -389.50421 -0.58834932 -3.7218044 2.036034 -0.079277469 -389.50421 0 760000 -389.50424 -389.50424 -0.026241108 -0.02024995 -0.04634819 -0.012125184 -389.50424 0 760100 -389.50424 -389.50424 -0.0027678039 -0.024337702 -0.0047483971 0.020782687 -389.50424 0 760200 -389.50424 -389.50424 -0.017492838 -0.01824625 -0.020279091 -0.013953171 -389.50424 0 760300 -389.50424 -389.50424 -3.6878682e-06 3.1500343e-05 -7.6058209e-06 -3.4958127e-05 -389.50424 0 760400 -389.50424 -389.50424 -4.2172669e-06 -8.0521319e-06 -3.514163e-06 -1.0855059e-06 -389.50424 0 760500 -389.50424 -389.50424 -2.2754226e-08 1.1606774e-08 -7.8243832e-08 -1.6256185e-09 -389.50424 0 760597 -389.50424 -389.50424 1.5808298e-09 1.6087705e-09 9.483617e-10 2.1853572e-09 -389.50424 0 Loop time of 0.428243 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501895849 -389.504239837 -389.504239837 Force two-norm initial, final = 0.41573 8.4848e-12 Force max component initial, final = 0.372777 2.59535e-12 Final line search alpha, max atom move = 1 2.59535e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35737 | 0.35737 | 0.35737 | 0.0 | 83.45 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.27 Comm | 0.014357 | 0.014357 | 0.014357 | 0.0 | 3.35 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04186 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 49 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 : 760597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760597 -389.55778 -389.55778 -48.35182 85.87282 39.6608 -270.58908 -389.55778 0 760600 -389.55792 -389.55792 -6.6998395 -135.66392 -77.534798 193.0992 -389.55792 0 760700 -389.55878 -389.55878 2.6218364 -0.66680494 6.2564067 2.2759076 -389.55878 0 760800 -389.55879 -389.55879 0.0041329931 0.0081678629 0.019044184 -0.014813068 -389.55879 0 760900 -389.55879 -389.55879 0.17923998 0.19202905 0.17793831 0.16775259 -389.55879 0 761000 -389.55879 -389.55879 -0.091408003 -0.41704655 -0.028726589 0.17154913 -389.55879 0 761100 -389.55879 -389.55879 -0.022148578 0.011077899 -0.060194606 -0.017329027 -389.55879 0 761102 -389.55879 -389.55879 -0.00095981527 -0.00079844407 -0.00026322279 -0.0018177789 -389.55879 0 Loop time of 0.28734 on 1 procs for 505 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 = -389.557780188 -389.558787668 -389.558787668 Force two-norm initial, final = 0.354156 1.1414e-05 Force max component initial, final = 0.321234 2.30695e-06 Final line search alpha, max atom move = 1 2.30695e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23654 | 0.23654 | 0.23654 | 0.0 | 82.32 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 4.35 Comm | 0.010017 | 0.010017 | 0.010017 | 0.0 | 3.49 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.14 Other | | 0.02781 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 761102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761102 -389.5794 -389.5794 6.6732114 49.922145 71.473597 -101.37611 -389.5794 0 761200 -389.57948 -389.57948 6.6367511 5.2709647 6.4007267 8.238562 -389.57948 0 761300 -389.57948 -389.57948 0.11232736 0.078909781 0.19767254 0.060399759 -389.57948 0 761400 -389.57948 -389.57948 0.16941675 0.099497801 0.30692388 0.10182857 -389.57948 0 761500 -389.57948 -389.57948 0.002455196 0.047842432 -0.091263287 0.050786442 -389.57948 0 761600 -389.57948 -389.57948 -0.00011986486 -0.00015027741 -0.00012545565 -8.3861516e-05 -389.57948 0 761700 -389.57948 -389.57948 -7.9371249e-05 -0.00025558097 -1.347631e-05 3.094353e-05 -389.57948 0 761800 -389.57948 -389.57948 -6.454434e-06 -6.9902258e-06 -5.7799848e-06 -6.5930913e-06 -389.57948 0 761900 -389.57948 -389.57948 2.4136232e-07 2.469189e-07 3.5088987e-07 1.2627817e-07 -389.57948 0 761945 -389.57948 -389.57948 1.2594017e-09 -5.4075735e-10 2.9381169e-09 1.3808456e-09 -389.57948 0 Loop time of 0.464199 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579402727 -389.579484259 -389.579484259 Force two-norm initial, final = 0.15991 6.7355e-12 Force max component initial, final = 0.120341 3.48746e-12 Final line search alpha, max atom move = 1 3.48746e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39397 | 0.39397 | 0.39397 | 0.0 | 84.87 Neigh | 0.0071859 | 0.0071859 | 0.0071859 | 0.0 | 1.55 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.31 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.13 Other | | 0.04696 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 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 : 761945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761945 -389.57163 -389.57163 82.137053 20.115148 101.69368 124.60233 -389.57163 0 762000 -389.57188 -389.57188 -0.76718579 -0.27293315 0.64041223 -2.6690365 -389.57188 0 762100 -389.57188 -389.57188 0.084100967 0.32262165 0.057701052 -0.1280198 -389.57188 0 762200 -389.57188 -389.57188 -0.021102877 -0.02427245 -0.019543416 -0.019492765 -389.57188 0 762300 -389.57188 -389.57188 0.00013133888 9.0039488e-05 0.00014888019 0.00015509695 -389.57188 0 762400 -389.57188 -389.57188 -8.8955125e-07 -6.4689079e-07 -7.8141474e-07 -1.2403482e-06 -389.57188 0 762478 -389.57188 -389.57188 -7.9662769e-09 -6.9474943e-09 -1.284404e-08 -4.1072962e-09 -389.57188 0 Loop time of 0.299592 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571633409 -389.571883464 -389.571883464 Force two-norm initial, final = 0.20001 2.15558e-11 Force max component initial, final = 0.147912 1.52472e-11 Final line search alpha, max atom move = 1 1.52472e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24914 | 0.24914 | 0.24914 | 0.0 | 83.16 Neigh | 0.010145 | 0.010145 | 0.010145 | 0.0 | 3.39 Comm | 0.010071 | 0.010071 | 0.010071 | 0.0 | 3.36 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.14 Other | | 0.02975 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 762478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762478 -389.54112 -389.54112 99.326796 -10.700891 88.589794 220.09148 -389.54112 0 762500 -389.54176 -389.54176 4.5639621 2.9213273 8.4740285 2.2965305 -389.54176 0 762600 -389.54182 -389.54182 4.1498984 1.6578631 10.868522 -0.076689683 -389.54182 0 762700 -389.54183 -389.54183 1.0662245 1.620616 0.24612231 1.3319351 -389.54183 0 762800 -389.54183 -389.54183 0.84652041 0.57966558 1.6617967 0.29809894 -389.54183 0 762900 -389.54183 -389.54183 -0.89158899 -0.9131892 -1.1521429 -0.60943484 -389.54183 0 763000 -389.54183 -389.54183 -0.044419361 -0.055109435 -0.06007908 -0.018069569 -389.54183 0 763100 -389.54183 -389.54183 -0.0027937558 -0.0039583523 -0.002069016 -0.0023538991 -389.54183 0 763200 -389.54183 -389.54183 1.6488845e-06 4.3368164e-06 -4.2601314e-06 4.8699684e-06 -389.54183 0 763300 -389.54183 -389.54183 2.4722618e-06 2.7761373e-06 2.2171311e-06 2.423517e-06 -389.54183 0 763400 -389.54183 -389.54183 -1.0759076e-07 -8.1419734e-08 -1.2186177e-07 -1.1949077e-07 -389.54183 0 763409 -389.54183 -389.54183 -8.3559667e-09 -1.9269534e-08 3.1952172e-08 -3.7750538e-08 -389.54183 0 Loop time of 0.522754 on 1 procs for 931 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 = -389.541120018 -389.541828654 -389.541828654 Force two-norm initial, final = 0.296116 6.48299e-11 Force max component initial, final = 0.26129 4.48138e-11 Final line search alpha, max atom move = 1 4.48138e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43984 | 0.43984 | 0.43984 | 0.0 | 84.14 Neigh | 0.01159 | 0.01159 | 0.01159 | 0.0 | 2.22 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 3.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.14 Other | | 0.05288 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763409 -389.49605 -389.49605 41.789129 -82.770332 38.005426 170.13229 -389.49605 0 763500 -389.49672 -389.49672 -0.51181533 -0.47474638 -0.59079981 -0.4698998 -389.49672 0 763600 -389.49672 -389.49672 -0.30423198 -0.064127057 -0.34931771 -0.49925118 -389.49672 0 763700 -389.49672 -389.49672 -0.83616833 -0.40834209 -1.4055219 -0.69464099 -389.49672 0 763800 -389.49672 -389.49672 -0.066958322 0.12017654 -0.34721954 0.026168043 -389.49672 0 763900 -389.49672 -389.49672 -0.043811367 -0.1096184 -0.13093363 0.10911793 -389.49672 0 764000 -389.49672 -389.49672 -0.038899015 -0.083595756 0.050525981 -0.08362727 -389.49672 0 764100 -389.49672 -389.49672 -0.086958357 -0.087983705 -0.039876287 -0.13301508 -389.49672 0 764200 -389.49672 -389.49672 -0.00047761705 0.01565192 -0.013556709 -0.0035280622 -389.49672 0 764300 -389.49672 -389.49672 -3.2251975e-05 -0.00016638946 7.8456257e-05 -8.8227225e-06 -389.49672 0 764400 -389.49672 -389.49672 -1.3147341e-08 5.6362407e-07 -1.6413797e-08 -5.8665229e-07 -389.49672 0 764500 -389.49672 -389.49672 -1.1503021e-08 6.8597292e-08 -1.0512929e-07 2.0229362e-09 -389.49672 0 764600 -389.49672 -389.49672 -4.3649995e-08 -3.1911872e-08 -4.5645684e-08 -5.339243e-08 -389.49672 0 764611 -389.49672 -389.49672 -4.2018151e-09 -5.043538e-09 -4.3587727e-09 -3.2031347e-09 -389.49672 0 Loop time of 0.660577 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496047156 -389.496719925 -389.496719925 Force two-norm initial, final = 0.248444 1.06694e-11 Force max component initial, final = 0.202007 5.98969e-12 Final line search alpha, max atom move = 1 5.98969e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56082 | 0.56082 | 0.56082 | 0.0 | 84.90 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 1.78 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 3.27 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.14 Other | | 0.06538 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 40 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 : 764611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764611 -389.44415 -389.44415 42.339225 -117.12658 33.362139 210.78212 -389.44415 0 764700 -389.44495 -389.44495 1.392398 1.3898235 2.1733046 0.61406599 -389.44495 0 764800 -389.44496 -389.44496 0.29384952 0.17496376 0.38072654 0.32585826 -389.44496 0 764900 -389.44496 -389.44496 0.006229285 -0.023230023 0.03760213 0.004315748 -389.44496 0 765000 -389.44496 -389.44496 -0.00021968822 -0.001957813 0.0004366119 0.00086213648 -389.44496 0 765100 -389.44496 -389.44496 7.5981041e-05 -6.3042041e-05 0.0005528016 -0.00026181643 -389.44496 0 765200 -389.44496 -389.44496 3.9120422e-07 -1.5175569e-05 4.5210063e-06 1.1828175e-05 -389.44496 0 765300 -389.44496 -389.44496 2.4706652e-08 -2.3324954e-08 2.1360296e-07 -1.1615805e-07 -389.44496 0 765400 -389.44496 -389.44496 7.2500781e-09 2.2503256e-08 -1.6574534e-08 1.5821512e-08 -389.44496 0 765462 -389.44496 -389.44496 1.7696996e-10 4.1399261e-09 -2.8051824e-09 -8.038338e-10 -389.44496 0 Loop time of 0.471848 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44414971 -389.444955215 -389.444955215 Force two-norm initial, final = 0.306674 6.71592e-12 Force max component initial, final = 0.250291 4.91707e-12 Final line search alpha, max atom move = 1 4.91707e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39813 | 0.39813 | 0.39813 | 0.0 | 84.38 Neigh | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.34 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 3.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04646 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 765462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765462 -389.39236 -389.39236 16.001892 -170.47086 22.806839 195.6697 -389.39236 0 765500 -389.39295 -389.39295 23.292767 38.51587 18.604681 12.757749 -389.39295 0 765600 -389.39298 -389.39298 0.086184298 0.51970921 -1.243675 0.98251867 -389.39298 0 765700 -389.39298 -389.39298 0.0052973586 0.0048864852 0.014090953 -0.0030853624 -389.39298 0 765800 -389.39298 -389.39298 -0.0031079273 -0.011207554 -0.0021953703 0.0040791428 -389.39298 0 765900 -389.39298 -389.39298 -3.6753735e-06 1.5186412e-06 -1.1354098e-05 -1.1906635e-06 -389.39298 0 765910 -389.39298 -389.39298 -0.00054148301 -0.00093208314 -0.00034786786 -0.00034449805 -389.39298 0 Loop time of 0.262103 on 1 procs for 448 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 = -389.39236146 -389.392976324 -389.392976324 Force two-norm initial, final = 0.321514 1.28554e-06 Force max component initial, final = 0.232364 1.10714e-06 Final line search alpha, max atom move = 1 1.10714e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20967 | 0.20967 | 0.20967 | 0.0 | 79.99 Neigh | 0.018432 | 0.018432 | 0.018432 | 0.0 | 7.03 Comm | 0.0089874 | 0.0089874 | 0.0089874 | 0.0 | 3.43 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.12 Other | | 0.02462 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 64 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 : 765910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765910 -389.34537 -389.34537 30.669139 -120.97272 19.199948 193.78019 -389.34537 0 766000 -389.34587 -389.34587 -1.1775617 1.299493 -4.6491951 -0.18298317 -389.34587 0 766100 -389.34587 -389.34587 -0.28341199 -0.5066333 -0.20619049 -0.13741218 -389.34587 0 766200 -389.34587 -389.34587 -0.018289834 -0.085968228 -0.038854799 0.069953526 -389.34587 0 766300 -389.34587 -389.34587 -0.0037570303 -0.021566887 -0.028093336 0.038389132 -389.34587 0 766400 -389.34587 -389.34587 -0.0085597621 -0.012890522 -0.0077057838 -0.0050829805 -389.34587 0 766432 -389.34587 -389.34587 -0.0058248696 -0.013621223 -0.0011556264 -0.0026977598 -389.34587 0 Loop time of 0.295398 on 1 procs for 522 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 = -389.345366065 -389.345871369 -389.345871369 Force two-norm initial, final = 0.283285 2.66364e-05 Force max component initial, final = 0.23013 1.61795e-05 Final line search alpha, max atom move = 1 1.61795e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24487 | 0.24487 | 0.24487 | 0.0 | 82.90 Neigh | 0.011442 | 0.011442 | 0.011442 | 0.0 | 3.87 Comm | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 3.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.12 Other | | 0.0288 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 766432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766432 -389.30695 -389.30695 99.492253 34.545355 34.024146 229.90726 -389.30695 0 766500 -389.30753 -389.30753 -2.0490741 3.3925633 -6.0192763 -3.5205094 -389.30753 0 766600 -389.30754 -389.30754 -0.12750019 0.46506017 -0.58778182 -0.25977891 -389.30754 0 766700 -389.30754 -389.30754 -0.044068626 -0.10801286 0.1906931 -0.21488612 -389.30754 0 766800 -389.30754 -389.30754 -0.00081167723 0.00055161816 -0.0056048734 0.0026182235 -389.30754 0 766888 -389.30754 -389.30754 -8.7826164e-05 -9.0907121e-05 -8.4534229e-05 -8.8037143e-05 -389.30754 0 Loop time of 0.260893 on 1 procs for 456 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 = -389.306950829 -389.307537804 -389.307537804 Force two-norm initial, final = 0.290646 1.97732e-07 Force max component initial, final = 0.27305 1.07978e-07 Final line search alpha, max atom move = 1 1.07978e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21324 | 0.21324 | 0.21324 | 0.0 | 81.73 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 5.14 Comm | 0.0088556 | 0.0088556 | 0.0088556 | 0.0 | 3.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.13 Other | | 0.02501 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766888 -389.28005 -389.28005 87.668946 47.117352 19.007948 196.88154 -389.28005 0 766900 -389.28033 -389.28033 -6.8028016 -12.701804 -5.6888717 -2.0177287 -389.28033 0 767000 -389.28041 -389.28041 4.7114063 4.6833797 4.1302429 5.3205964 -389.28041 0 767100 -389.28042 -389.28042 0.027529116 0.012057962 0.28954766 -0.21901827 -389.28042 0 767200 -389.28042 -389.28042 -0.049275536 0.17277597 -0.21099164 -0.10961094 -389.28042 0 767300 -389.28042 -389.28042 0.045498985 0.040636057 0.056563253 0.039297646 -389.28042 0 767400 -389.28042 -389.28042 0.0002155249 0.0002741529 0.00021437249 0.0001580493 -389.28042 0 767500 -389.28042 -389.28042 2.3670697e-05 8.9771139e-05 -0.000196663 0.00017790395 -389.28042 0 767600 -389.28042 -389.28042 1.2437977e-08 -1.8867898e-07 -1.4190391e-07 3.6789682e-07 -389.28042 0 767700 -389.28042 -389.28042 2.8538286e-08 2.4088375e-08 3.5400372e-08 2.612611e-08 -389.28042 0 767800 -389.28042 -389.28042 -2.4462674e-09 -1.0372962e-09 -5.3766936e-09 -9.2481228e-10 -389.28042 0 767900 -389.28042 -389.28042 -2.914843e-10 -1.8613547e-09 -1.2205289e-10 1.1089547e-09 -389.28042 0 767925 -389.28042 -389.28042 -4.3756207e-10 1.8846835e-09 -6.2149077e-10 -2.5758789e-09 -389.28042 0 Loop time of 0.579919 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28004912 -389.280415619 -389.280415619 Force two-norm initial, final = 0.249261 4.00015e-12 Force max component initial, final = 0.233861 3.05955e-12 Final line search alpha, max atom move = 1 3.05955e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48506 | 0.48506 | 0.48506 | 0.0 | 83.64 Neigh | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.94 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 3.34 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.14 Other | | 0.05746 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 767925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767925 -389.26235 -389.26235 105.01982 141.07581 9.3189986 164.66463 -389.26235 0 768000 -389.26257 -389.26257 -1.1912343 1.0057032 -3.8521133 -0.72729287 -389.26257 0 768100 -389.26257 -389.26257 0.020124351 0.0018046711 0.045296514 0.013271868 -389.26257 0 768200 -389.26257 -389.26257 0.16946462 0.21101959 0.31450408 -0.01712981 -389.26257 0 768300 -389.26257 -389.26257 0.035300777 0.036827872 0.038575434 0.030499025 -389.26257 0 768400 -389.26257 -389.26257 -0.0011791513 -0.00072736274 -0.0024766552 -0.00033343596 -389.26257 0 768500 -389.26257 -389.26257 0.0003240897 0.00055113905 0.00021806214 0.00020306791 -389.26257 0 768600 -389.26257 -389.26257 -6.9595297e-05 -6.7821595e-05 -8.9663978e-05 -5.1300318e-05 -389.26257 0 768700 -389.26257 -389.26257 -6.7167002e-08 -3.0393421e-07 9.0947104e-08 1.1486105e-08 -389.26257 0 768800 -389.26257 -389.26257 -2.0402881e-08 -2.9669575e-09 -1.9722452e-08 -3.8519232e-08 -389.26257 0 768879 -389.26257 -389.26257 -1.2513279e-10 3.2794748e-09 -3.6841499e-09 2.9276736e-11 -389.26257 0 Loop time of 0.529183 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262345767 -389.262573196 -389.262573196 Force two-norm initial, final = 0.261503 6.65544e-12 Force max component initial, final = 0.195617 4.3778e-12 Final line search alpha, max atom move = 1 4.3778e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 84.38 Neigh | 0.011248 | 0.011248 | 0.011248 | 0.0 | 2.13 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 3.32 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.14 Other | | 0.05301 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768879 -389.25193 -389.25193 33.449937 2.2534364 -7.6103688 105.70674 -389.25193 0 768900 -389.25198 -389.25198 0.65400756 -6.7236112 -3.815367 12.501001 -389.25198 0 769000 -389.25199 -389.25199 0.52966625 1.3673119 -0.56910385 0.79079067 -389.25199 0 769100 -389.25199 -389.25199 0.02254159 -0.16657845 0.19976861 0.034434607 -389.25199 0 769200 -389.25199 -389.25199 -0.021971465 -0.0045822847 0.021515503 -0.082847614 -389.25199 0 769300 -389.25199 -389.25199 0.0054087365 0.013232894 0.00385368 -0.0008603643 -389.25199 0 769400 -389.25199 -389.25199 2.2031052e-05 4.3242447e-06 -3.8714464e-05 0.00010048338 -389.25199 0 769500 -389.25199 -389.25199 -2.0883751e-07 -2.2220816e-07 1.6839604e-07 -5.7270042e-07 -389.25199 0 769600 -389.25199 -389.25199 2.1084178e-07 1.6690423e-07 2.3962117e-07 2.2599992e-07 -389.25199 0 769659 -389.25199 -389.25199 -2.4592336e-08 3.5870944e-08 -5.4291682e-08 -5.535627e-08 -389.25199 0 Loop time of 0.425195 on 1 procs for 780 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 = -389.251931047 -389.251990393 -389.251990393 Force two-norm initial, final = 0.126846 1.01926e-10 Force max component initial, final = 0.125594 6.57664e-11 Final line search alpha, max atom move = 1 6.57664e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35813 | 0.35813 | 0.35813 | 0.0 | 84.23 Neigh | 0.0088062 | 0.0088062 | 0.0088062 | 0.0 | 2.07 Comm | 0.014318 | 0.014318 | 0.014318 | 0.0 | 3.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.14 Other | | 0.04327 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769659 -389.24686 -389.24686 -29.455479 -129.80483 -23.571087 65.009479 -389.24686 0 769700 -389.24691 -389.24691 0.053155151 -2.256829 0.18409896 2.2321955 -389.24691 0 769800 -389.24692 -389.24692 -0.037197408 -0.053156303 -0.033923599 -0.02451232 -389.24692 0 769900 -389.24692 -389.24692 0.00062226571 0.0008246139 0.009703742 -0.0086615588 -389.24692 0 769943 -389.24692 -389.24692 -0.0024442747 -0.0018045486 -0.002493625 -0.0030346505 -389.24692 0 Loop time of 0.155974 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246864194 -389.246915766 -389.246915766 Force two-norm initial, final = 0.175883 5.806e-06 Force max component initial, final = 0.154233 3.60517e-06 Final line search alpha, max atom move = 1 3.60517e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13063 | 0.13063 | 0.13063 | 0.0 | 83.75 Neigh | 0.0040905 | 0.0040905 | 0.0040905 | 0.0 | 2.62 Comm | 0.0053627 | 0.0053627 | 0.0053627 | 0.0 | 3.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.12 Other | | 0.01567 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 769943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769943 -389.25148 -389.25148 9.4608883 -23.744981 -16.937348 69.064993 -389.25148 0 770000 -389.25156 -389.25156 -0.58563091 -0.61983822 -0.31261779 -0.82443672 -389.25156 0 770100 -389.25156 -389.25156 -0.55953051 -0.60223923 0.25414378 -1.3304961 -389.25156 0 770200 -389.25156 -389.25156 -0.7595268 -0.47982285 -0.27467012 -1.5240874 -389.25156 0 770300 -389.25156 -389.25156 -0.14238947 -0.2731156 -1.5111654 1.3571126 -389.25156 0 770400 -389.25156 -389.25156 0.0048694566 0.037151405 -0.086135293 0.063592258 -389.25156 0 770500 -389.25156 -389.25156 -0.026672541 0.0021087462 -0.061070501 -0.021055869 -389.25156 0 770600 -389.25156 -389.25156 0.0050160232 -0.012659591 0.049998374 -0.022290713 -389.25156 0 770700 -389.25156 -389.25156 -6.5210266e-05 -1.1808686e-05 -1.6932164e-05 -0.00016688995 -389.25156 0 770749 -389.25156 -389.25156 0.00010844307 9.8388221e-05 9.1530345e-05 0.00013541065 -389.25156 0 Loop time of 0.433632 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251484286 -389.25155729 -389.25155729 Force two-norm initial, final = 0.0946233 2.40626e-07 Force max component initial, final = 0.08206 1.60876e-07 Final line search alpha, max atom move = 1 1.60876e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37008 | 0.37008 | 0.37008 | 0.0 | 85.34 Neigh | 0.0045648 | 0.0045648 | 0.0045648 | 0.0 | 1.05 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.13 Other | | 0.04411 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 770749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770749 -389.26656 -389.26656 -33.632898 -93.511056 -38.666753 31.279116 -389.26656 0 770800 -389.26673 -389.26673 1.044792 2.1283499 0.81292574 0.19310036 -389.26673 0 770900 -389.26673 -389.26673 0.42778528 0.070605105 1.1037167 0.10903405 -389.26673 0 771000 -389.26673 -389.26673 0.26773824 0.70302719 0.52545451 -0.42526697 -389.26673 0 771100 -389.26673 -389.26673 0.48558715 0.50848066 0.50087149 0.4474093 -389.26673 0 771200 -389.26673 -389.26673 0.0048731612 0.019228618 -0.0016775525 -0.0029315818 -389.26673 0 771300 -389.26673 -389.26673 3.4033682e-06 5.9695322e-07 6.5420775e-07 8.9589436e-06 -389.26673 0 771308 -389.26673 -389.26673 1.6797771e-05 8.7332082e-05 -3.2036842e-05 -4.9019276e-06 -389.26673 0 Loop time of 0.299183 on 1 procs for 559 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 = -389.266555133 -389.266730532 -389.266730532 Force two-norm initial, final = 0.13716 1.22739e-07 Force max component initial, final = 0.111108 1.03776e-07 Final line search alpha, max atom move = 1 1.03776e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25627 | 0.25627 | 0.25627 | 0.0 | 85.66 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.77 Comm | 0.0097432 | 0.0097432 | 0.0097432 | 0.0 | 3.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.14 Other | | 0.03039 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 771308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771308 -389.29255 -389.29255 46.717274 77.858318 -18.5175 80.811003 -389.29255 0 771400 -389.2927 -389.2927 1.5120766 1.4946456 2.3388052 0.70277894 -389.2927 0 771500 -389.29271 -389.29271 -0.087265278 -0.2048949 -0.08739973 0.030498798 -389.29271 0 771600 -389.29271 -389.29271 -0.013574203 -0.010196926 -0.0001345569 -0.030391126 -389.29271 0 771700 -389.29271 -389.29271 -5.1439377e-06 -7.4363031e-06 -2.4805477e-06 -5.5149622e-06 -389.29271 0 771800 -389.29271 -389.29271 3.7854034e-08 2.9017439e-07 -5.6184422e-07 3.8523193e-07 -389.29271 0 771806 -389.29271 -389.29271 8.2646113e-09 1.2213359e-07 -7.8134091e-08 -1.9205668e-08 -389.29271 0 Loop time of 0.267349 on 1 procs for 498 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 = -389.292552962 -389.292706065 -389.292706065 Force two-norm initial, final = 0.1436 2.07403e-10 Force max component initial, final = 0.0960142 1.45113e-10 Final line search alpha, max atom move = 1 1.45113e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22819 | 0.22819 | 0.22819 | 0.0 | 85.35 Neigh | 0.0028358 | 0.0028358 | 0.0028358 | 0.0 | 1.06 Comm | 0.008817 | 0.008817 | 0.008817 | 0.0 | 3.30 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.13 Other | | 0.02708 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 771806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771806 -389.32595 -389.32595 90.30432 150.03871 -5.4615713 126.33582 -389.32595 0 771900 -389.32615 -389.32615 0.80879623 0.63131922 0.72279997 1.0722695 -389.32615 0 772000 -389.32615 -389.32615 -0.40027536 -0.29559581 -0.37482805 -0.53040222 -389.32615 0 772100 -389.32615 -389.32615 0.0093435424 -0.016041038 0.033203493 0.010868172 -389.32615 0 772200 -389.32615 -389.32615 -0.031524149 -0.022606705 -0.043513368 -0.028452376 -389.32615 0 772300 -389.32615 -389.32615 -1.6922336e-05 -5.6867077e-05 -0.00036481116 0.00037091123 -389.32615 0 772400 -389.32615 -389.32615 1.6894019e-06 1.397624e-06 2.0507399e-06 1.6198418e-06 -389.32615 0 772500 -389.32615 -389.32615 1.4305422e-07 2.4484558e-07 1.9463005e-07 -1.031296e-08 -389.32615 0 772596 -389.32615 -389.32615 -1.7188126e-09 -1.7233583e-09 -1.8347166e-09 -1.5983629e-09 -389.32615 0 Loop time of 0.430414 on 1 procs for 790 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 = -389.325947402 -389.326151643 -389.326151643 Force two-norm initial, final = 0.238442 4.54944e-12 Force max component initial, final = 0.178277 2.18052e-12 Final line search alpha, max atom move = 1 2.18052e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3646 | 0.3646 | 0.3646 | 0.0 | 84.71 Neigh | 0.0073519 | 0.0073519 | 0.0073519 | 0.0 | 1.71 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.30 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.04357 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 772596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772596 -389.36222 -389.36222 63.280091 113.89844 -7.0814403 83.023268 -389.36222 0 772600 -389.36229 -389.36229 -26.604981 68.454287 -183.49519 35.225965 -389.36229 0 772700 -389.36243 -389.36243 0.98344567 0.81977674 1.2738773 0.85668298 -389.36243 0 772800 -389.36243 -389.36243 0.047791851 0.074451713 0.056428263 0.012495576 -389.36243 0 772900 -389.36243 -389.36243 0.00015068934 6.2818697e-05 0.00035412034 3.5128975e-05 -389.36243 0 773000 -389.36243 -389.36243 3.0142916e-05 3.0252501e-05 3.0987353e-05 2.9188893e-05 -389.36243 0 773052 -389.36243 -389.36243 9.0732095e-10 -8.6146416e-07 6.8487128e-07 1.7931484e-07 -389.36243 0 Loop time of 0.245912 on 1 procs for 456 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 = -389.362215655 -389.362434326 -389.362434326 Force two-norm initial, final = 0.177357 1.50134e-09 Force max component initial, final = 0.135352 1.02372e-09 Final line search alpha, max atom move = 1 1.02372e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20853 | 0.20853 | 0.20853 | 0.0 | 84.80 Neigh | 0.0040779 | 0.0040779 | 0.0040779 | 0.0 | 1.66 Comm | 0.0081496 | 0.0081496 | 0.0081496 | 0.0 | 3.31 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.13 Other | | 0.02479 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 773052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773052 -389.39613 -389.39613 -111.88372 -32.883232 -34.016644 -268.75129 -389.39613 0 773100 -389.39705 -389.39705 -0.6662062 2.2729746 -4.7000218 0.42842854 -389.39705 0 773200 -389.39714 -389.39714 -0.54763083 -3.0653715 2.9960553 -1.5735764 -389.39714 0 773300 -389.39714 -389.39714 -0.033475719 -0.02042713 -0.015851463 -0.064148562 -389.39714 0 773400 -389.39714 -389.39714 -0.012043492 -0.023545809 -0.024564312 0.011979644 -389.39714 0 773500 -389.39714 -389.39714 -0.0020624978 0.019383365 -0.0048062134 -0.020764645 -389.39714 0 773600 -389.39714 -389.39714 2.1465366e-07 -3.2640156e-05 -0.00026326702 0.00029655113 -389.39714 0 773700 -389.39714 -389.39714 1.4806332e-06 -8.7261072e-06 9.8862907e-06 3.2817162e-06 -389.39714 0 773713 -389.39714 -389.39714 1.0423596e-08 8.9932169e-07 -4.370565e-07 -4.309944e-07 -389.39714 0 Loop time of 0.372159 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396133941 -389.397143032 -389.397143032 Force two-norm initial, final = 0.334188 4.2488e-09 Force max component initial, final = 0.319397 1.06851e-09 Final line search alpha, max atom move = 1 1.06851e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30353 | 0.30353 | 0.30353 | 0.0 | 81.56 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 4.90 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.50 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03679 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 773713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773713 -389.42557 -389.42557 -86.835666 -37.580245 -27.695007 -195.23175 -389.42557 0 773800 -389.42615 -389.42615 2.8518674 2.6950555 2.0268679 3.8336789 -389.42615 0 773900 -389.42615 -389.42615 -0.63099513 -0.69574987 -0.81430527 -0.38293026 -389.42615 0 774000 -389.42615 -389.42615 -0.000230703 -0.0084238254 -0.00040847778 0.0081401942 -389.42615 0 774100 -389.42615 -389.42615 1.323103e-06 1.4366148e-05 8.6757243e-06 -1.9072563e-05 -389.42615 0 774200 -389.42615 -389.42615 1.6058041e-07 -5.297076e-07 -8.9534685e-07 1.9067957e-06 -389.42615 0 774300 -389.42615 -389.42615 -1.0317135e-08 -7.6948785e-09 3.2459446e-08 -5.5715972e-08 -389.42615 0 774400 -389.42615 -389.42615 -2.1816374e-09 -2.1449341e-09 -1.4572711e-09 -2.942707e-09 -389.42615 0 774440 -389.42615 -389.42615 4.1483552e-09 6.297208e-09 1.47185e-09 4.6760076e-09 -389.42615 0 Loop time of 0.403293 on 1 procs for 727 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 = -389.425569502 -389.426152653 -389.426152653 Force two-norm initial, final = 0.246719 9.60493e-12 Force max component initial, final = 0.231971 7.4807e-12 Final line search alpha, max atom move = 1 7.4807e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33 | 0.33 | 0.33 | 0.0 | 81.83 Neigh | 0.017575 | 0.017575 | 0.017575 | 0.0 | 4.36 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.53 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.13 Other | | 0.04087 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 774440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774440 -389.44189 -389.44189 -23.138382 -14.779998 -26.784842 -27.850307 -389.44189 0 774500 -389.44196 -389.44196 -1.6981899 -1.6627857 -1.8817694 -1.5500145 -389.44196 0 774600 -389.44196 -389.44196 0.00759998 0.0086430469 0.012051151 0.002105742 -389.44196 0 774700 -389.44196 -389.44196 0.00012630679 -8.5165235e-05 -0.00022519892 0.00068928452 -389.44196 0 774800 -389.44196 -389.44196 4.2687693e-06 3.997997e-06 3.1783642e-06 5.6299468e-06 -389.44196 0 774900 -389.44196 -389.44196 -5.9220865e-09 1.2139061e-08 -1.1356063e-08 -1.8549257e-08 -389.44196 0 774950 -389.44196 -389.44196 6.2103421e-09 -4.1454577e-09 1.3640542e-08 9.1359419e-09 -389.44196 0 Loop time of 0.273847 on 1 procs for 510 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 = -389.441887813 -389.441958233 -389.441958233 Force two-norm initial, final = 0.0570405 3.12803e-11 Force max component initial, final = 0.0330857 1.62043e-11 Final line search alpha, max atom move = 1 1.62043e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23056 | 0.23056 | 0.23056 | 0.0 | 84.19 Neigh | 0.005146 | 0.005146 | 0.005146 | 0.0 | 1.88 Comm | 0.0093718 | 0.0093718 | 0.0093718 | 0.0 | 3.42 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.15 Other | | 0.02831 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 774950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774950 -389.44005 -389.44005 -69.605419 -63.061359 -50.544418 -95.210481 -389.44005 0 775000 -389.44015 -389.44015 0.67580766 5.3251489 -3.9548908 0.65716489 -389.44015 0 775100 -389.44016 -389.44016 0.22839237 -0.42277755 0.40436459 0.70359005 -389.44016 0 775200 -389.44016 -389.44016 0.054257974 0.02545373 0.07043626 0.066883932 -389.44016 0 775300 -389.44016 -389.44016 0.0070360549 0.008897278 0.0036477566 0.00856313 -389.44016 0 775400 -389.44016 -389.44016 -2.8783622e-05 -4.3175912e-06 -5.1241829e-05 -3.0791446e-05 -389.44016 0 775481 -389.44016 -389.44016 5.8441026e-09 -1.9807566e-08 1.3838164e-08 2.350171e-08 -389.44016 0 Loop time of 0.286811 on 1 procs for 531 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 = -389.44004519 -389.440158877 -389.440158877 Force two-norm initial, final = 0.149457 1.1291e-09 Force max component initial, final = 0.113103 2.4373e-10 Final line search alpha, max atom move = 1 2.4373e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23991 | 0.23991 | 0.23991 | 0.0 | 83.65 Neigh | 0.0077302 | 0.0077302 | 0.0077302 | 0.0 | 2.70 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 3.40 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.15 Other | | 0.02894 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 775481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775481 -389.41527 -389.41527 -119.37029 -136.68948 -45.367343 -176.05404 -389.41527 0 775500 -389.41539 -389.41539 0.54667948 -6.8482287 12.452345 -3.9640778 -389.41539 0 775600 -389.41544 -389.41544 -5.2739932 -5.0759134 -0.89983961 -9.8462267 -389.41544 0 775700 -389.41544 -389.41544 -1.1718388 -1.4398409 -0.47045317 -1.6052224 -389.41544 0 775800 -389.41545 -389.41545 -1.9607759 -1.3455341 -0.42946362 -4.1073301 -389.41545 0 775900 -389.41545 -389.41545 -0.37951941 -0.21103576 -0.57226048 -0.35526198 -389.41545 0 776000 -389.41545 -389.41545 -0.0043124356 0.0024130857 -0.0016803714 -0.013670021 -389.41545 0 776100 -389.41545 -389.41545 -4.2999449e-06 -6.211961e-06 2.0133347e-05 -2.682122e-05 -389.41545 0 776200 -389.41545 -389.41545 -1.3156933e-07 1.316225e-07 -2.1484124e-07 -3.1148926e-07 -389.41545 0 776300 -389.41545 -389.41545 1.7956459e-08 1.7599495e-08 1.8538725e-08 1.7731158e-08 -389.41545 0 776400 -389.41545 -389.41545 -3.0929787e-10 -5.8902811e-09 -5.8806185e-10 5.5504494e-09 -389.41545 0 776500 -389.41545 -389.41545 1.7415639e-09 9.135099e-10 2.4602704e-09 1.8509113e-09 -389.41545 0 776517 -389.41545 -389.41545 -8.5582599e-09 -4.9175917e-09 -3.4992969e-10 -2.0407258e-08 -389.41545 0 Loop time of 0.560053 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415271407 -389.415448856 -389.415448856 Force two-norm initial, final = 0.271999 2.53854e-11 Force max component initial, final = 0.209112 2.42388e-11 Final line search alpha, max atom move = 1 2.42388e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47005 | 0.47005 | 0.47005 | 0.0 | 83.93 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 2.36 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.40 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.14 Other | | 0.05679 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776517 -389.35934 -389.35934 54.211191 -10.399085 -4.237973 177.27063 -389.35934 0 776600 -389.36057 -389.36057 -0.51266515 -1.5507908 -0.13175247 0.14454785 -389.36057 0 776700 -389.36057 -389.36057 -0.1646312 -0.19085284 -0.11761445 -0.18542632 -389.36057 0 776800 -389.36057 -389.36057 -0.81538234 -1.551159 -0.482773 -0.41221507 -389.36057 0 776900 -389.36057 -389.36057 0.094203391 0.19750182 0.054132338 0.030976019 -389.36057 0 777000 -389.36057 -389.36057 -1.7589623e-05 -0.00012321125 -8.8138216e-05 0.00015858059 -389.36057 0 777100 -389.36057 -389.36057 -3.8933529e-07 -4.9957692e-07 2.4068646e-06 -3.0752935e-06 -389.36057 0 777200 -389.36057 -389.36057 2.5465068e-07 2.6289941e-07 2.517038e-07 2.4934884e-07 -389.36057 0 777300 -389.36057 -389.36057 1.5603999e-08 -5.1595261e-08 -7.0018409e-08 1.6842567e-07 -389.36057 0 777369 -389.36057 -389.36057 3.7060614e-09 6.8083845e-09 1.0117504e-08 -5.807704e-09 -389.36057 0 Loop time of 0.456481 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359343027 -389.36057323 -389.36057323 Force two-norm initial, final = 0.252877 2.04217e-11 Force max component initial, final = 0.210523 1.20159e-11 Final line search alpha, max atom move = 1 1.20159e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38397 | 0.38397 | 0.38397 | 0.0 | 84.12 Neigh | 0.0098872 | 0.0098872 | 0.0098872 | 0.0 | 2.17 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 3.38 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.04645 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 777369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777369 -389.27561 -389.27561 215.5372 119.65195 49.997633 476.962 -389.27561 0 777400 -389.27936 -389.27936 -30.227469 -78.772385 10.718959 -22.62898 -389.27936 0 777500 -389.27951 -389.27951 -0.59897147 -1.8725989 0.33734038 -0.26165592 -389.27951 0 777600 -389.27952 -389.27952 -0.0011859073 -0.023037801 -0.049469409 0.068949489 -389.27952 0 777700 -389.27952 -389.27952 0.24078719 0.31278309 0.21766041 0.19191807 -389.27952 0 777800 -389.27952 -389.27952 0.011705997 -0.01269221 0.013653327 0.034156874 -389.27952 0 777900 -389.27952 -389.27952 -2.2052907e-05 0.00011339297 4.9190033e-05 -0.00022874172 -389.27952 0 778000 -389.27952 -389.27952 -8.2656101e-07 -8.6652921e-07 -9.1990721e-07 -6.9324661e-07 -389.27952 0 778100 -389.27952 -389.27952 4.2631048e-07 4.6035584e-07 1.6355138e-07 6.5502421e-07 -389.27952 0 778200 -389.27952 -389.27952 -9.5529585e-08 -3.3682717e-08 -1.4672637e-07 -1.0617966e-07 -389.27952 0 778265 -389.27952 -389.27952 5.4509606e-09 1.1444442e-08 3.1595131e-09 1.7489271e-09 -389.27952 0 Loop time of 0.491046 on 1 procs for 896 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 = -389.275609817 -389.279516315 -389.279516315 Force two-norm initial, final = 0.633071 1.73938e-11 Force max component initial, final = 0.566475 1.35978e-11 Final line search alpha, max atom move = 1 1.35978e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40455 | 0.40455 | 0.40455 | 0.0 | 82.38 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 3.98 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.47 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.0492 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 778265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778265 -389.17447 -389.17447 318.17613 182.10764 79.597393 692.82337 -389.17447 0 778300 -389.1808 -389.1808 -6.6091708 0.070285806 8.8882293 -28.786027 -389.1808 0 778400 -389.18113 -389.18113 -2.2904383 6.4747436 -9.8884435 -3.457615 -389.18113 0 778500 -389.18115 -389.18115 0.15458777 0.29320719 0.004042811 0.16651331 -389.18115 0 778600 -389.18115 -389.18115 -0.31524993 -0.31024827 -0.24408198 -0.39141955 -389.18115 0 778700 -389.18115 -389.18115 3.79379e-05 0.0007112916 -0.0010116549 0.000414177 -389.18115 0 778800 -389.18115 -389.18115 6.9723343e-05 5.6629976e-05 4.7530434e-05 0.00010500962 -389.18115 0 778900 -389.18115 -389.18115 6.2981168e-09 -4.6470229e-08 7.0996711e-08 -5.6321316e-09 -389.18115 0 779000 -389.18115 -389.18115 -6.0220647e-09 7.0635828e-09 -6.6241751e-09 -1.8505602e-08 -389.18115 0 779048 -389.18115 -389.18115 -9.0431332e-09 -2.5198901e-09 -5.1871587e-09 -1.9422351e-08 -389.18115 0 Loop time of 0.441859 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174468695 -389.181147983 -389.181147983 Force two-norm initial, final = 0.908081 2.45052e-11 Force max component initial, final = 0.823088 2.30721e-11 Final line search alpha, max atom move = 1 2.30721e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35297 | 0.35297 | 0.35297 | 0.0 | 79.88 Neigh | 0.02939 | 0.02939 | 0.02939 | 0.0 | 6.65 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 3.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.13 Other | | 0.04299 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 106 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 : 779048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779048 -389.06221 -389.06221 334.3971 133.78037 71.081292 798.32964 -389.06221 0 779100 -389.07037 -389.07037 18.311214 19.171809 22.347699 13.414136 -389.07037 0 779200 -389.07056 -389.07056 -0.68568456 1.8600751 -2.1021716 -1.8149571 -389.07056 0 779300 -389.07059 -389.07059 -0.4408828 1.0883419 -1.8897272 -0.5212631 -389.07059 0 779400 -389.07059 -389.07059 0.001659054 -0.027247028 0.071585494 -0.039361304 -389.07059 0 779500 -389.07059 -389.07059 0.00023433193 9.849485e-06 0.00029994373 0.00039320258 -389.07059 0 779600 -389.07059 -389.07059 1.1496458e-05 4.0195687e-05 -3.4206078e-05 2.8499765e-05 -389.07059 0 779700 -389.07059 -389.07059 1.9340817e-05 1.393965e-05 2.7460518e-05 1.6622282e-05 -389.07059 0 779800 -389.07059 -389.07059 2.5135475e-07 2.1588084e-07 2.4541787e-07 2.9276555e-07 -389.07059 0 779870 -389.07059 -389.07059 -9.6524503e-10 -1.9031354e-09 2.0808942e-10 -1.2006891e-09 -389.07059 0 Loop time of 0.455443 on 1 procs for 822 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 = -389.062208729 -389.070590408 -389.070590408 Force two-norm initial, final = 1.01934 4.13847e-12 Force max component initial, final = 0.948848 2.26374e-12 Final line search alpha, max atom move = 1 2.26374e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37213 | 0.37213 | 0.37213 | 0.0 | 81.71 Neigh | 0.020865 | 0.020865 | 0.020865 | 0.0 | 4.58 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.04575 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14327 ave 14327 max 14327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14327 Ave neighs/atom = 123.509 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779870 -388.94683 -388.94683 438.97825 243.56152 153.94909 919.42415 -388.94683 0 779900 -388.95678 -388.95678 5.1427715 -4.2353143 -46.064753 65.728382 -388.95678 0 780000 -388.95821 -388.95821 -12.594752 -7.2920662 -6.0336731 -24.458516 -388.95821 0 780100 -388.95826 -388.95826 0.50449507 0.49698327 0.47391793 0.54258401 -388.95826 0 780200 -388.95826 -388.95826 0.47884694 0.71227605 0.84679356 -0.12252878 -388.95826 0 780300 -388.95826 -388.95826 0.064166896 0.022790825 0.24543362 -0.075723759 -388.95826 0 780400 -388.95826 -388.95826 0.025043288 0.022947156 0.030508051 0.021674658 -388.95826 0 780500 -388.95826 -388.95826 0.0078080308 0.010996374 0.0017003176 0.010727401 -388.95826 0 780600 -388.95826 -388.95826 0.0015909189 0.0051363306 0.00089682333 -0.0012603973 -388.95826 0 780700 -388.95826 -388.95826 4.1038089e-05 8.5544135e-05 3.4741483e-05 2.8286496e-06 -388.95826 0 780800 -388.95826 -388.95826 -3.211884e-07 -3.643682e-07 -3.0984505e-07 -2.8935196e-07 -388.95826 0 780900 -388.95826 -388.95826 7.6043608e-08 9.1829837e-08 7.7325159e-08 5.8975829e-08 -388.95826 0 781000 -388.95826 -388.95826 1.1423051e-08 1.2427456e-08 -1.1578924e-08 3.3420622e-08 -388.95826 0 781056 -388.95826 -388.95826 -3.4818501e-09 -3.6708701e-09 -4.7926295e-09 -1.9820509e-09 -388.95826 0 Loop time of 0.66451 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946830803 -388.958261721 -388.958261721 Force two-norm initial, final = 1.1982 8.03645e-12 Force max component initial, final = 1.09336 5.70301e-12 Final line search alpha, max atom move = 1 5.70301e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54327 | 0.54327 | 0.54327 | 0.0 | 81.76 Neigh | 0.030772 | 0.030772 | 0.030772 | 0.0 | 4.63 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 3.48 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.14 Other | | 0.06624 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 781056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781056 -388.84426 -388.84426 501.7843 385.73824 226.57355 893.0411 -388.84426 0 781100 -388.85526 -388.85526 -34.354076 2.0499874 5.9916268 -111.10384 -388.85526 0 781200 -388.85576 -388.85576 -5.0279091 9.0068211 -13.579 -10.511548 -388.85576 0 781300 -388.85579 -388.85579 -0.0086959265 0.2807029 -0.11636705 -0.19042363 -388.85579 0 781400 -388.85579 -388.85579 -0.23234453 -0.79539308 -0.60571499 0.70407449 -388.85579 0 781500 -388.85579 -388.85579 -0.13793332 0.025856063 0.076983338 -0.51663937 -388.85579 0 781600 -388.85579 -388.85579 -0.088191676 -0.020049442 -0.02513491 -0.21939068 -388.85579 0 781700 -388.85579 -388.85579 -0.050128844 -0.022875701 -0.023728906 -0.10378192 -388.85579 0 781706 -388.85579 -388.85579 0.067054159 0.035313152 0.035679461 0.13016986 -388.85579 0 Loop time of 0.38478 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.844258001 -388.855792301 -388.855792301 Force two-norm initial, final = 1.23856 0.000166649 Force max component initial, final = 1.06284 0.000154953 Final line search alpha, max atom move = 1 0.000154953 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29979 | 0.29979 | 0.29979 | 0.0 | 77.91 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 8.69 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.67 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.03685 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 112 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 : 781706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781706 -388.8321 -388.8321 13.707682 -35.155643 -19.293371 95.572061 -388.8321 0 781800 -388.83235 -388.83235 -0.44823985 2.9413817 -3.1956724 -1.0904289 -388.83235 0 781900 -388.83235 -388.83235 0.01409436 -0.13258992 0.0028464016 0.1720266 -388.83235 0 782000 -388.83235 -388.83235 -0.0071920693 -0.0008602109 0.0060229946 -0.026738992 -388.83235 0 782100 -388.83235 -388.83235 6.6356875e-05 0.0032842112 -0.0024132026 -0.00067193799 -388.83235 0 782200 -388.83235 -388.83235 -2.8279034e-06 4.8171964e-05 0.00011369664 -0.00017035232 -388.83235 0 782300 -388.83235 -388.83235 -7.7669797e-09 -1.0871104e-07 1.2184334e-07 -3.6433242e-08 -388.83235 0 782400 -388.83235 -388.83235 -2.529291e-08 -3.1274403e-08 -2.5153705e-08 -1.9450623e-08 -388.83235 0 782467 -388.83235 -388.83235 1.5210524e-08 6.4350957e-09 2.1737181e-08 1.7459296e-08 -388.83235 0 Loop time of 0.415329 on 1 procs for 761 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 = -388.832098721 -388.832354576 -388.832354576 Force two-norm initial, final = 0.13384 4.20192e-11 Force max component initial, final = 0.113846 2.5895e-11 Final line search alpha, max atom move = 1 2.5895e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34741 | 0.34741 | 0.34741 | 0.0 | 83.65 Neigh | 0.010971 | 0.010971 | 0.010971 | 0.0 | 2.64 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 3.43 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.13 Other | | 0.04208 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 782467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782467 -388.73371 -388.73371 455.06531 318.96283 202.89619 843.3369 -388.73371 0 782500 -388.74407 -388.74407 -25.00648 -10.081798 -7.2384288 -57.699215 -388.74407 0 782600 -388.74523 -388.74523 -0.17136594 -3.3726272 2.1875671 0.67096226 -388.74523 0 782700 -388.74524 -388.74524 1.2726423 1.7200635 0.590236 1.5076274 -388.74524 0 782800 -388.74525 -388.74525 0.0052781868 0.62490026 0.014208416 -0.62327411 -388.74525 0 782900 -388.74525 -388.74525 0.21234031 0.16665773 -0.074493508 0.54485671 -388.74525 0 783000 -388.74525 -388.74525 -0.00020799632 0.0012736144 0.00022687909 -0.0021244825 -388.74525 0 783100 -388.74525 -388.74525 -7.3475693e-05 -0.00019724387 -0.00011991422 9.6731015e-05 -388.74525 0 783200 -388.74525 -388.74525 -6.7680322e-08 1.1572366e-06 -1.0013099e-07 -1.2601466e-06 -388.74525 0 783287 -388.74525 -388.74525 -1.5778327e-08 -1.8503215e-08 -3.0473445e-08 1.641679e-09 -388.74525 0 Loop time of 0.452329 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 = -388.733710905 -388.745245803 -388.745245803 Force two-norm initial, final = 1.14443 4.83252e-11 Force max component initial, final = 1.00465 3.63349e-11 Final line search alpha, max atom move = 1 3.63349e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 83.15 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.25 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 3.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.04543 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 783287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783287 -388.6667 -388.6667 374.94487 335.19305 108.20901 681.43255 -388.6667 0 783300 -388.67382 -388.67382 13.716372 19.354208 0.91867399 20.876235 -388.67382 0 783400 -388.67792 -388.67792 52.091664 60.209849 53.13566 42.929484 -388.67792 0 783500 -388.67807 -388.67807 -4.0721135 -4.2385992 -4.2498925 -3.7278487 -388.67807 0 783600 -388.67807 -388.67807 -0.0049687906 -0.026652155 9.0532912e-05 0.011655251 -388.67807 0 783700 -388.67807 -388.67807 -0.0032506406 -0.0030773182 -0.0029775114 -0.0036970923 -388.67807 0 783800 -388.67807 -388.67807 5.8836683e-05 0.00096322064 0.0005437994 -0.00133051 -388.67807 0 783900 -388.67807 -388.67807 -1.3638661e-06 -3.2252078e-05 -2.8236577e-05 5.6397057e-05 -388.67807 0 784000 -388.67807 -388.67807 -1.4832627e-07 -1.3971682e-06 3.3218475e-07 6.2000461e-07 -388.67807 0 784100 -388.67807 -388.67807 9.9733871e-09 8.3728422e-09 1.0145476e-08 1.1401843e-08 -388.67807 0 784148 -388.67807 -388.67807 5.729206e-09 8.0033666e-09 8.4202891e-09 7.639622e-10 -388.67807 0 Loop time of 0.476704 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 = -388.666700306 -388.678071891 -388.678071891 Force two-norm initial, final = 0.950509 2.89999e-11 Force max component initial, final = 0.812543 1.00543e-11 Final line search alpha, max atom move = 1 1.00543e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38836 | 0.38836 | 0.38836 | 0.0 | 81.47 Neigh | 0.024025 | 0.024025 | 0.024025 | 0.0 | 5.04 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 3.48 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.13 Other | | 0.04702 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 784148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784148 -388.62468 -388.62468 282.39238 309.99392 85.617091 451.56614 -388.62468 0 784200 -388.63342 -388.63342 0.79786313 5.2303048 12.447174 -15.283889 -388.63342 0 784300 -388.63469 -388.63469 -2.1928501 3.4908052 2.4400042 -12.50936 -388.63469 0 784400 -388.63473 -388.63473 0.42809013 0.47568884 0.39011247 0.41846908 -388.63473 0 784500 -388.63473 -388.63473 0.082198056 0.4777767 -0.31289602 0.081713484 -388.63473 0 784600 -388.63473 -388.63473 0.0021804557 0.0015332508 0.0026450113 0.0023631051 -388.63473 0 784700 -388.63473 -388.63473 0.00022842742 0.00021259101 0.00025323168 0.00021945957 -388.63473 0 784800 -388.63473 -388.63473 1.7163348e-05 1.8884918e-05 1.5402242e-05 1.7202883e-05 -388.63473 0 784900 -388.63473 -388.63473 -9.1606111e-07 -1.2792287e-06 -6.1025319e-07 -8.5870147e-07 -388.63473 0 785000 -388.63473 -388.63473 4.2662598e-08 6.6994913e-08 8.904266e-08 -2.8049779e-08 -388.63473 0 785042 -388.63473 -388.63473 -1.1370833e-09 -1.1356114e-09 -9.1503488e-10 -1.3606035e-09 -388.63473 0 Loop time of 0.518654 on 1 procs for 894 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 = -388.624680287 -388.634734104 -388.634734104 Force two-norm initial, final = 0.69083 5.20916e-12 Force max component initial, final = 0.539081 1.62391e-12 Final line search alpha, max atom move = 1 1.62391e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40418 | 0.40418 | 0.40418 | 0.0 | 77.93 Neigh | 0.045443 | 0.045443 | 0.045443 | 0.0 | 8.76 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 3.66 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.04927 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785042 -388.60138 -388.60138 307.7257 342.58663 82.898245 497.69223 -388.60138 0 785100 -388.60928 -388.60928 -5.3826252 5.3455507 11.476483 -32.969909 -388.60928 0 785200 -388.61062 -388.61062 -14.963929 10.806142 -31.427907 -24.270023 -388.61062 0 785300 -388.61133 -388.61133 -0.29199234 0.93849381 -1.6793051 -0.13516571 -388.61133 0 785400 -388.61136 -388.61136 -0.18427603 0.36650352 -0.53691686 -0.38241476 -388.61136 0 785500 -388.61136 -388.61136 0.18243467 -0.1230448 0.53679081 0.133558 -388.61136 0 785600 -388.61136 -388.61136 0.53456613 0.6243855 0.3348621 0.64445077 -388.61136 0 785700 -388.61136 -388.61136 0.11305394 0.42171703 -0.012922773 -0.069632434 -388.61136 0 785800 -388.61137 -388.61137 -0.06192651 -0.18732295 0.15344604 -0.15190262 -388.61137 0 785900 -388.61137 -388.61137 -0.18749901 -0.10190129 -0.31384459 -0.14675115 -388.61137 0 786000 -388.61137 -388.61137 -0.05931262 -0.031175702 -0.09373125 -0.053030908 -388.61137 0 786100 -388.61137 -388.61137 -0.018533258 -0.020693068 -0.010623037 -0.024283669 -388.61137 0 786200 -388.61137 -388.61137 9.409779e-05 7.4149601e-05 0.0001250601 8.3083668e-05 -388.61137 0 786300 -388.61137 -388.61137 2.3948453e-06 2.5627265e-06 -1.41763e-06 6.0394392e-06 -388.61137 0 786382 -388.61137 -388.61137 -3.9985446e-09 -5.23542e-09 -2.3462948e-09 -4.413919e-09 -388.61137 0 Loop time of 0.770163 on 1 procs for 1340 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 = -388.601381206 -388.611365777 -388.611365777 Force two-norm initial, final = 0.748975 2.81807e-11 Force max component initial, final = 0.594798 6.26939e-12 Final line search alpha, max atom move = 1 6.26939e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60821 | 0.60821 | 0.60821 | 0.0 | 78.97 Neigh | 0.059366 | 0.059366 | 0.059366 | 0.0 | 7.71 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 3.61 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.13 Other | | 0.07368 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 211 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786382 -388.61173 -388.61173 392.35378 474.15604 128.83392 574.07137 -388.61173 0 786400 -388.6184 -388.6184 71.30782 67.735607 90.756491 55.431362 -388.6184 0 786500 -388.62375 -388.62375 -14.65931 -30.968379 8.0138303 -21.023381 -388.62375 0 786600 -388.62391 -388.62391 3.656111 2.572895 -0.38834439 8.7837825 -388.62391 0 786700 -388.62393 -388.62393 -6.1166312 -2.6751504 -9.7743773 -5.9003659 -388.62393 0 786800 -388.62394 -388.62394 0.0052766432 0.2355559 -0.17120043 -0.048525545 -388.62394 0 786900 -388.62394 -388.62394 0.19925619 0.24499447 0.27731693 0.075457179 -388.62394 0 787000 -388.62394 -388.62394 0.018258572 -0.054764286 0.044391018 0.065148985 -388.62394 0 787049 -388.62394 -388.62394 -0.038092313 0.033223884 -0.038211489 -0.10928933 -388.62394 0 Loop time of 0.386077 on 1 procs for 667 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 = -388.611728696 -388.623937873 -388.623937873 Force two-norm initial, final = 0.917149 0.000153004 Force max component initial, final = 0.687531 0.000130912 Final line search alpha, max atom move = 1 0.000130912 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30182 | 0.30182 | 0.30182 | 0.0 | 78.18 Neigh | 0.03304 | 0.03304 | 0.03304 | 0.0 | 8.56 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.65 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.03657 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787049 -388.6364 -388.6364 193.70841 181.79943 145.13669 254.18911 -388.6364 0 787100 -388.63772 -388.63772 5.7913517 8.3173741 10.818101 -1.7614201 -388.63772 0 787200 -388.63785 -388.63785 -1.6681609 -1.9541384 -1.5137265 -1.5366176 -388.63785 0 787300 -388.63785 -388.63785 -0.45903641 -0.46697684 -0.96934319 0.059210795 -388.63785 0 787400 -388.63785 -388.63785 -0.47895797 -0.48848558 -0.48421699 -0.46417134 -388.63785 0 787500 -388.63785 -388.63785 -0.17488821 -0.15041886 -0.26270584 -0.11153991 -388.63785 0 787600 -388.63785 -388.63785 -0.061431435 -0.29074211 0.014351562 0.092096243 -388.63785 0 787700 -388.63785 -388.63785 -0.0012253843 -0.00092127853 -0.002217032 -0.00053784224 -388.63785 0 787777 -388.63785 -388.63785 0.00025229975 -0.0004188764 0.00086587013 0.00030990553 -388.63785 0 Loop time of 0.40229 on 1 procs for 728 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 = -388.63640163 -388.637847174 -388.637847174 Force two-norm initial, final = 0.41935 1.37724e-06 Force max component initial, final = 0.304906 1.03909e-06 Final line search alpha, max atom move = 1 1.03909e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 81.72 Neigh | 0.018283 | 0.018283 | 0.018283 | 0.0 | 4.54 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.54 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.14 Other | | 0.0404 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 787777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787777 -388.64397 -388.64397 50.976057 61.726345 15.252833 75.948995 -388.64397 0 787800 -388.64406 -388.64406 4.678054 4.5945616 2.5372252 6.9023751 -388.64406 0 787900 -388.64409 -388.64409 -0.052777934 0.052974773 -0.20854184 -0.0027667379 -388.64409 0 788000 -388.64409 -388.64409 0.2376359 -0.040638263 0.088668362 0.66487761 -388.64409 0 788100 -388.64409 -388.64409 -0.0035562212 -0.0046680101 -0.0032097066 -0.0027909468 -388.64409 0 788200 -388.64409 -388.64409 0.00027063636 0.00020899656 0.00039673582 0.0002061767 -388.64409 0 788300 -388.64409 -388.64409 -3.1880962e-09 -3.5938736e-08 1.8110035e-08 8.2644116e-09 -388.64409 0 788400 -388.64409 -388.64409 2.3070355e-08 4.7779155e-09 4.7123981e-08 1.7309168e-08 -388.64409 0 788404 -388.64409 -388.64409 4.0190319e-09 6.5594587e-09 2.4895323e-09 3.0081048e-09 -388.64409 0 Loop time of 0.339319 on 1 procs for 627 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 = -388.643972764 -388.644085996 -388.644085996 Force two-norm initial, final = 0.120661 1.06325e-11 Force max component initial, final = 0.0911483 7.87282e-12 Final line search alpha, max atom move = 1 7.87282e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2838 | 0.2838 | 0.2838 | 0.0 | 83.64 Neigh | 0.0082707 | 0.0082707 | 0.0082707 | 0.0 | 2.44 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 3.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.14 Other | | 0.035 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 788404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788404 -388.63975 -388.63975 -33.069685 -40.742903 -9.6446178 -48.821535 -388.63975 0 788500 -388.6398 -388.6398 -0.073608108 -2.3829039 2.110195 0.05188457 -388.6398 0 788600 -388.6398 -388.6398 0.19444596 0.22592804 0.17973277 0.17767706 -388.6398 0 788700 -388.6398 -388.6398 0.22764267 0.085042597 0.33122932 0.26665611 -388.6398 0 788800 -388.6398 -388.6398 0.00586515 0.03052146 0.0098689935 -0.022795003 -388.6398 0 788900 -388.6398 -388.6398 -0.0011168772 -0.0012739882 -0.00091027124 -0.0011663721 -388.6398 0 789000 -388.6398 -388.6398 1.2533067e-05 3.3530162e-05 2.7968561e-05 -2.3899521e-05 -388.6398 0 789100 -388.6398 -388.6398 6.476744e-05 6.6231406e-05 7.1237085e-05 5.6833829e-05 -388.6398 0 789200 -388.6398 -388.6398 -1.1977919e-07 -1.5405167e-08 -3.6929208e-07 2.5359689e-08 -388.6398 0 789272 -388.6398 -388.6398 4.4747916e-09 3.5878529e-09 5.2651001e-09 4.5714218e-09 -388.6398 0 Loop time of 0.461253 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639754191 -388.63980328 -388.63980328 Force two-norm initial, final = 0.0783214 1.13316e-11 Force max component initial, final = 0.0585995 6.31897e-12 Final line search alpha, max atom move = 1 6.31897e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39285 | 0.39285 | 0.39285 | 0.0 | 85.17 Neigh | 0.0041358 | 0.0041358 | 0.0041358 | 0.0 | 0.90 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.14 Other | | 0.04802 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 789272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789272 -388.62602 -388.62602 -138.20446 -145.71888 -80.856233 -188.03825 -388.62602 0 789300 -388.62672 -388.62672 -110.73587 -154.63903 -75.894966 -101.67361 -388.62672 0 789400 -388.62688 -388.62688 -3.5894747 -7.9925032 -4.9616094 2.1856886 -388.62688 0 789500 -388.62689 -388.62689 -0.27380521 -0.2179219 -0.37910577 -0.22438795 -388.62689 0 789600 -388.62689 -388.62689 -0.39765527 -0.60144979 -0.37823995 -0.21327608 -388.62689 0 789700 -388.62689 -388.62689 -0.039739038 -0.061359142 -0.10491696 0.047058984 -388.62689 0 789800 -388.62689 -388.62689 -0.42235442 -0.46601496 -0.26412756 -0.53692074 -388.62689 0 789900 -388.62689 -388.62689 -0.064598074 -0.10584651 -0.10258212 0.014634405 -388.62689 0 790000 -388.62689 -388.62689 -0.0066844958 -0.068392842 -0.10621496 0.15455431 -388.62689 0 790100 -388.62689 -388.62689 -0.00022586947 -0.00024888528 -0.00050220478 7.3481647e-05 -388.62689 0 790124 -388.62689 -388.62689 0.0016226554 -0.0010548127 0.00078429214 0.0051384868 -388.62689 0 Loop time of 0.459114 on 1 procs for 852 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 = -388.626017451 -388.626885909 -388.626885909 Force two-norm initial, final = 0.305883 6.41864e-06 Force max component initial, final = 0.225679 6.16627e-06 Final line search alpha, max atom move = 1 6.16627e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38595 | 0.38595 | 0.38595 | 0.0 | 84.06 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 2.25 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 3.39 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.14 Other | | 0.04652 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 790124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790124 -388.60863 -388.60863 -234.25423 -231.15831 -150.66321 -320.94118 -388.60863 0 790200 -388.61319 -388.61319 39.142366 38.546213 58.902706 19.978178 -388.61319 0 790300 -388.6143 -388.6143 3.7202305 0.55017253 3.7483945 6.8621244 -388.6143 0 790400 -388.61433 -388.61433 1.6635143 2.611326 2.0296772 0.34953973 -388.61433 0 790500 -388.61435 -388.61435 -3.7358043 -5.6900891 -2.9123787 -2.6049452 -388.61435 0 790600 -388.61435 -388.61435 -1.2044285 -1.5974858 -0.13088255 -1.8849171 -388.61435 0 790700 -388.61435 -388.61435 0.46745373 0.71655713 0.47256034 0.21324373 -388.61435 0 790800 -388.61435 -388.61435 -0.032469088 -0.095125903 -0.075327521 0.073046159 -388.61435 0 790900 -388.61435 -388.61435 -7.0012982e-05 0.0034130656 -0.0013646303 -0.0022584743 -388.61435 0 791000 -388.61435 -388.61435 -0.0007327454 -0.00044700533 -0.0014647958 -0.00028643503 -388.61435 0 Loop time of 0.520365 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 = -388.608627576 -388.614351342 -388.614351342 Force two-norm initial, final = 0.515555 2.13681e-06 Force max component initial, final = 0.385024 1.75428e-06 Final line search alpha, max atom move = 1 1.75428e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39937 | 0.39937 | 0.39937 | 0.0 | 76.75 Neigh | 0.052815 | 0.052815 | 0.052815 | 0.0 | 10.15 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 3.70 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.04817 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791000 -388.61457 -388.61457 -397.50273 -478.95601 -127.9519 -585.60028 -388.61457 0 791100 -388.62673 -388.62673 111.80581 180.7434 65.911722 88.762299 -388.62673 0 791200 -388.62823 -388.62823 3.0704181 4.4970643 0.95845783 3.7557322 -388.62823 0 791300 -388.62825 -388.62825 -0.84929829 -0.96400819 -0.77187366 -0.81201301 -388.62825 0 791400 -388.62825 -388.62825 -0.1675309 -0.14783637 -0.2746175 -0.080138818 -388.62825 0 791500 -388.62825 -388.62825 -0.3153613 -0.36804789 -0.16033546 -0.41770056 -388.62825 0 791600 -388.62825 -388.62825 -0.14731974 -0.14635248 -0.19933672 -0.096270015 -388.62825 0 791700 -388.62825 -388.62825 -0.073873477 -0.037636694 -0.099517768 -0.084465968 -388.62825 0 791800 -388.62825 -388.62825 0.34858815 0.36808815 0.13060499 0.54707131 -388.62825 0 791900 -388.62825 -388.62825 -0.012602487 -0.017626057 -0.010400198 -0.0097812055 -388.62825 0 792000 -388.62825 -388.62825 -0.00033379587 -0.00032153563 -0.00034130133 -0.00033855067 -388.62825 0 792100 -388.62825 -388.62825 -5.7041467e-07 -6.1316438e-07 -5.7479059e-07 -5.2328903e-07 -388.62825 0 792200 -388.62825 -388.62825 -1.5961149e-09 -4.521549e-09 -2.0312797e-10 -6.3667582e-11 -388.62825 0 792260 -388.62825 -388.62825 -1.1828977e-08 -1.1529255e-08 -3.945463e-09 -2.0012214e-08 -388.62825 0 Loop time of 0.695737 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614568626 -388.628248402 -388.628248402 Force two-norm initial, final = 0.933087 2.83974e-11 Force max component initial, final = 0.701386 2.39735e-11 Final line search alpha, max atom move = 1 2.39735e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5696 | 0.5696 | 0.5696 | 0.0 | 81.87 Neigh | 0.031818 | 0.031818 | 0.031818 | 0.0 | 4.57 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 3.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.14 Other | | 0.06906 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792260 -388.65774 -388.65774 -350.54355 -319.67201 -93.038734 -638.91991 -388.65774 0 792300 -388.66696 -388.66696 -54.744189 -37.965374 -36.133748 -90.133446 -388.66696 0 792400 -388.66847 -388.66847 0.72659155 -2.8042434 1.599018 3.385 -388.66847 0 792500 -388.66859 -388.66859 -2.4386414 0.3086116 -6.3452738 -1.2792619 -388.66859 0 792600 -388.66859 -388.66859 -1.5829726 -2.8009768 -1.9387272 -0.0092138403 -388.66859 0 792700 -388.66859 -388.66859 0.09508534 0.11598481 0.23467221 -0.065400998 -388.66859 0 792800 -388.66859 -388.66859 0.16844253 0.2931079 0.13020623 0.082013462 -388.66859 0 792900 -388.66859 -388.66859 0.05539669 0.10003413 -0.0094689596 0.075624904 -388.66859 0 793000 -388.66859 -388.66859 0.0051237411 -0.028502718 0.040490399 0.0033835418 -388.66859 0 793100 -388.66859 -388.66859 -0.06032794 -0.061807298 -0.060248424 -0.058928098 -388.66859 0 793200 -388.66859 -388.66859 -0.0042723237 -0.0038219835 -0.004446376 -0.0045486115 -388.66859 0 793300 -388.66859 -388.66859 0.00052678183 0.00045762076 0.00091581656 0.00020690818 -388.66859 0 793400 -388.66859 -388.66859 -3.6567495e-06 1.0760943e-05 -1.9562187e-05 -2.1690046e-06 -388.66859 0 793500 -388.66859 -388.66859 3.0968226e-09 4.5381488e-09 1.7978019e-09 2.954517e-09 -388.66859 0 793600 -388.66859 -388.66859 -3.4142334e-08 -3.3990613e-08 -4.2291577e-08 -2.6144811e-08 -388.66859 0 793700 -388.66859 -388.66859 -1.1342749e-08 -9.3081555e-09 -6.5361462e-09 -1.8183944e-08 -388.66859 0 793770 -388.66859 -388.66859 -1.5379303e-09 -4.8266652e-09 -1.6083969e-09 1.8212713e-09 -388.66859 0 Loop time of 0.850669 on 1 procs for 1510 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 = -388.657744224 -388.668586978 -388.668586978 Force two-norm initial, final = 0.88158 6.56048e-12 Force max component initial, final = 0.76381 5.76376e-12 Final line search alpha, max atom move = 1 5.76376e-12 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68339 | 0.68339 | 0.68339 | 0.0 | 80.34 Neigh | 0.05255 | 0.05255 | 0.05255 | 0.0 | 6.18 Comm | 0.030331 | 0.030331 | 0.030331 | 0.0 | 3.57 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.13 Other | | 0.08311 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14241 Ave neighs/atom = 122.767 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793770 -388.71922 -388.71922 -383.94544 -343.47624 -110.83445 -697.52564 -388.71922 0 793800 -388.72914 -388.72914 -174.9357 -274.52181 -1.2891917 -248.99611 -388.72914 0 793900 -388.73181 -388.73181 3.1381261 -12.312856 11.866264 9.8609701 -388.73181 0 794000 -388.73199 -388.73199 1.6522158 1.9298465 1.9025744 1.1242264 -388.73199 0 794100 -388.73201 -388.73201 0.41337402 1.9172176 1.1258852 -1.8029807 -388.73201 0 794200 -388.73201 -388.73201 0.08465202 0.22314383 -0.019120515 0.049932744 -388.73201 0 794300 -388.73201 -388.73201 0.00024667171 -0.00049917315 0.00062926129 0.00060992701 -388.73201 0 794400 -388.73201 -388.73201 2.2052156e-05 -0.00013687703 0.0001227515 8.0281993e-05 -388.73201 0 794500 -388.73201 -388.73201 -1.2029525e-05 -1.3581433e-05 -4.6956986e-06 -1.7811442e-05 -388.73201 0 794600 -388.73201 -388.73201 -2.3350421e-07 -5.4469759e-07 -9.1417225e-08 -6.4397814e-08 -388.73201 0 794700 -388.73201 -388.73201 1.2012923e-08 1.5435292e-08 1.6257501e-08 4.3459749e-09 -388.73201 0 794729 -388.73201 -388.73201 7.383892e-09 8.177258e-09 -1.3205141e-08 2.7179559e-08 -388.73201 0 Loop time of 0.552691 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.719216851 -388.732013605 -388.732013605 Force two-norm initial, final = 0.964506 3.9524e-11 Force max component initial, final = 0.832958 3.24652e-11 Final line search alpha, max atom move = 1 3.24652e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43303 | 0.43303 | 0.43303 | 0.0 | 78.35 Neigh | 0.046113 | 0.046113 | 0.046113 | 0.0 | 8.34 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 3.62 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.13 Other | | 0.05271 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794729 -388.80597 -388.80597 -301.11114 -293.76983 -124.73304 -484.83053 -388.80597 0 794800 -388.81512 -388.81512 -12.313296 -6.9901484 -10.158144 -19.791595 -388.81512 0 794900 -388.81537 -388.81537 -9.5078663 -3.2929358 -16.322706 -8.907957 -388.81537 0 795000 -388.81538 -388.81538 -0.15500149 -0.41382119 0.10926836 -0.16045164 -388.81538 0 795100 -388.81538 -388.81538 0.35116466 0.45340772 0.39919178 0.20089448 -388.81538 0 795200 -388.81538 -388.81538 -0.004120927 -0.0046645389 -0.0046728629 -0.0030253793 -388.81538 0 795300 -388.81538 -388.81538 -4.8108995e-06 -0.00035680579 -1.4309526e-05 0.00035668261 -388.81538 0 795400 -388.81538 -388.81538 0.0002297738 0.00019707969 0.00024118805 0.00025105365 -388.81538 0 795500 -388.81538 -388.81538 4.1667943e-06 4.3554364e-06 4.2214674e-06 3.923479e-06 -388.81538 0 795513 -388.81538 -388.81538 1.2241061e-06 8.0842326e-07 1.1399614e-06 1.7239336e-06 -388.81538 0 Loop time of 0.448951 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 = -388.8059653 -388.815381045 -388.815381045 Force two-norm initial, final = 0.729164 2.6759e-09 Force max component initial, final = 0.578274 2.05615e-09 Final line search alpha, max atom move = 1 2.05615e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36069 | 0.36069 | 0.36069 | 0.0 | 80.34 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 6.19 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 3.54 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.0439 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 795513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795513 -388.90412 -388.90412 -367.77539 -289.3179 -214.62531 -599.38296 -388.90412 0 795600 -388.91629 -388.91629 -12.901653 -20.300895 -30.154699 11.750634 -388.91629 0 795700 -388.91682 -388.91682 3.9902804 4.5979407 3.4982274 3.8746732 -388.91682 0 795800 -388.91682 -388.91682 -0.041047331 0.080635176 -1.5642548 1.3604777 -388.91682 0 795900 -388.91682 -388.91682 -0.011218509 -0.060625339 0.22298383 -0.19601402 -388.91682 0 796000 -388.91682 -388.91682 -0.13264481 -0.11819918 -0.14729096 -0.1324443 -388.91682 0 796100 -388.91682 -388.91682 -0.00047187985 -0.0011976105 0.0007498014 -0.00096783047 -388.91682 0 796200 -388.91682 -388.91682 0.00038838281 0.00042835855 0.00036449325 0.00037229662 -388.91682 0 796300 -388.91682 -388.91682 -1.6936029e-08 1.8731867e-07 2.4419177e-08 -2.6254593e-07 -388.91682 0 796400 -388.91682 -388.91682 -7.8032265e-09 -6.7880373e-09 -7.2827449e-09 -9.3388971e-09 -388.91682 0 796408 -388.91682 -388.91682 2.5012608e-08 1.9367417e-08 1.5279009e-08 4.03914e-08 -388.91682 0 Loop time of 0.523949 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904120639 -388.916823562 -388.916823562 Force two-norm initial, final = 0.8762 5.73631e-11 Force max component initial, final = 0.714253 4.81336e-11 Final line search alpha, max atom move = 1 4.81336e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41263 | 0.41263 | 0.41263 | 0.0 | 78.75 Neigh | 0.041745 | 0.041745 | 0.041745 | 0.0 | 7.97 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.13 Other | | 0.04984 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796408 -389.02962 -389.02962 -457.8853 -298.98722 -170.59202 -904.07664 -389.02962 0 796500 -389.04299 -389.04299 3.5951147 -4.3076836 11.179488 3.9135395 -389.04299 0 796600 -389.04326 -389.04326 7.0517873 2.9251744 11.771537 6.4586509 -389.04326 0 796700 -389.04327 -389.04327 -0.62386886 -0.76601129 -0.42044114 -0.68515414 -389.04327 0 796800 -389.04327 -389.04327 -0.64199233 -1.1268413 0.13779353 -0.93692927 -389.04327 0 796900 -389.04327 -389.04327 -0.68762255 -0.45014285 -1.0332098 -0.57951506 -389.04327 0 797000 -389.04328 -389.04328 -0.10691949 -0.12822435 -0.11585347 -0.076680653 -389.04328 0 797100 -389.04328 -389.04328 -0.10690419 -0.10146826 0.02409443 -0.24333873 -389.04328 0 797200 -389.04328 -389.04328 -0.062066144 -0.080593029 -0.072543495 -0.033061909 -389.04328 0 797300 -389.04328 -389.04328 -0.12514269 -0.13577837 -0.14339073 -0.096258988 -389.04328 0 797400 -389.04328 -389.04328 -0.17397936 -0.1233912 -0.16371397 -0.23483292 -389.04328 0 797500 -389.04328 -389.04328 -0.0056406962 -0.005371307 0.0067255965 -0.018276378 -389.04328 0 797600 -389.04328 -389.04328 0.0011913089 -0.00043493949 0.0021717151 0.0018371509 -389.04328 0 797640 -389.04328 -389.04328 4.3210496e-05 0.00024095754 -0.00040506517 0.00029373912 -389.04328 0 Loop time of 0.683004 on 1 procs for 1232 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029617131 -389.043275142 -389.043275142 Force two-norm initial, final = 1.19451 7.40785e-07 Force max component initial, final = 1.07606 4.81648e-07 Final line search alpha, max atom move = 1 4.81648e-07 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57549 | 0.57549 | 0.57549 | 0.0 | 84.26 Neigh | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.26 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 3.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06829 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 Neighbor list builds = 53 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 : 797640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797640 -389.16666 -389.16666 -317.71456 -112.93979 -74.689227 -765.51467 -389.16666 0 797700 -389.17558 -389.17558 7.7119077 10.095126 -4.8225089 17.863106 -389.17558 0 797800 -389.1758 -389.1758 0.39641394 1.4355585 0.23217406 -0.47849071 -389.1758 0 797900 -389.17581 -389.17581 0.098834357 -0.061857978 0.24963334 0.10872771 -389.17581 0 798000 -389.17581 -389.17581 0.11773355 0.93892755 0.27160298 -0.85732988 -389.17581 0 798100 -389.17581 -389.17581 -0.00086912314 -0.013965376 0.015370126 -0.0040121195 -389.17581 0 798200 -389.17581 -389.17581 0.00037474683 0.0022591443 -0.003786094 0.0026511903 -389.17581 0 798300 -389.17581 -389.17581 6.3021197e-05 6.6139786e-05 0.00010687103 1.6052774e-05 -389.17581 0 798400 -389.17581 -389.17581 4.2280042e-09 -5.0542621e-09 1.6960586e-08 7.7768905e-10 -389.17581 0 798447 -389.17581 -389.17581 9.2212245e-09 -7.2400094e-08 3.1816284e-08 6.8247484e-08 -389.17581 0 Loop time of 0.455123 on 1 procs for 807 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 = -389.166658449 -389.175806303 -389.175806303 Force two-norm initial, final = 0.972706 1.40817e-10 Force max component initial, final = 0.910266 8.60211e-11 Final line search alpha, max atom move = 1 8.60211e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37603 | 0.37603 | 0.37603 | 0.0 | 82.62 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 4.15 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 3.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.13 Other | | 0.04414 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 798447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798447 -389.29466 -389.29466 -284.94092 -113.02124 -78.470215 -663.3313 -389.29466 0 798500 -389.302 -389.302 -62.934267 -68.249964 -34.714731 -85.838106 -389.302 0 798600 -389.30226 -389.30226 -3.8542233 1.1585464 -8.8588095 -3.8624069 -389.30226 0 798700 -389.30228 -389.30228 5.0704465 7.2842954 2.6883607 5.2386834 -389.30228 0 798800 -389.30228 -389.30228 0.43948647 -6.2472474 -1.5805096 9.1462164 -389.30228 0 798900 -389.30228 -389.30228 0.65401724 -0.068838411 0.00037445837 2.0305157 -389.30228 0 799000 -389.30228 -389.30228 0.14096937 0.10044535 0.24593206 0.076530693 -389.30228 0 799100 -389.30228 -389.30228 0.18861468 0.25229367 0.16511083 0.14843953 -389.30228 0 799200 -389.30228 -389.30228 0.027903978 0.030787405 0.026239293 0.026685236 -389.30228 0 799300 -389.30228 -389.30228 0.00050913965 0.00057368122 0.00041793446 0.00053580327 -389.30228 0 799400 -389.30228 -389.30228 -1.0134567e-06 -1.4330607e-06 2.4237516e-07 -1.8496846e-06 -389.30228 0 799500 -389.30228 -389.30228 1.1968541e-08 1.236083e-08 1.2696241e-08 1.084855e-08 -389.30228 0 799553 -389.30228 -389.30228 5.38707e-09 5.569187e-10 6.7679918e-09 8.8362995e-09 -389.30228 0 Loop time of 0.638788 on 1 procs for 1106 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294659602 -389.302280992 -389.302280992 Force two-norm initial, final = 0.855266 1.44446e-11 Force max component initial, final = 0.788314 1.05029e-11 Final line search alpha, max atom move = 1 1.05029e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52443 | 0.52443 | 0.52443 | 0.0 | 82.10 Neigh | 0.029601 | 0.029601 | 0.029601 | 0.0 | 4.63 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 3.39 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.13 Other | | 0.06215 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799553 -389.41171 -389.41171 -204.30204 -43.832034 -42.053622 -527.02046 -389.41171 0 799600 -389.41676 -389.41676 10.506159 5.7284261 73.696131 -47.90608 -389.41676 0 799700 -389.41695 -389.41695 -1.3627153 -0.54092753 -0.95265329 -2.5945651 -389.41695 0 799800 -389.41695 -389.41695 -0.69906353 0.0950842 -0.99341456 -1.1988602 -389.41695 0 799900 -389.41695 -389.41695 -0.72951156 -0.85348323 -0.087166447 -1.247885 -389.41695 0 800000 -389.41695 -389.41695 0.021291237 -0.058096976 0.15345847 -0.031487785 -389.41695 0 800100 -389.41695 -389.41695 0.00026279783 0.0002418486 -0.0014993744 0.0020459193 -389.41695 0 800200 -389.41695 -389.41695 8.7136164e-05 -4.3805897e-05 0.00014417894 0.00016103545 -389.41695 0 800289 -389.41695 -389.41695 -1.3783161e-08 2.2932018e-07 -2.6621901e-07 -4.450653e-09 -389.41695 0 Loop time of 0.422192 on 1 procs for 736 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 = -389.411707122 -389.416949969 -389.416949969 Force two-norm initial, final = 0.676686 3.38639e-08 Force max component initial, final = 0.626007 9.77364e-09 Final line search alpha, max atom move = 1 9.77364e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34362 | 0.34362 | 0.34362 | 0.0 | 81.39 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 5.53 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.41 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.12 Other | | 0.04026 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 82 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 : 800289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800289 -389.50642 -389.50642 -82.343959 77.322245 11.925727 -336.27985 -389.50642 0 800300 -389.50862 -389.50862 -7.8325109 -19.405892 31.568336 -35.659977 -389.50862 0 800400 -389.50891 -389.50891 -2.2570711 -3.6122762 -0.77635648 -2.3825807 -389.50891 0 800500 -389.50892 -389.50892 -0.0074035361 0.053236343 -0.045449024 -0.029997927 -389.50892 0 800600 -389.50892 -389.50892 0.00091174534 -0.00094135968 -0.00025787195 0.0039344676 -389.50892 0 800700 -389.50892 -389.50892 0.023626988 0.019268273 0.03026252 0.021350173 -389.50892 0 800800 -389.50892 -389.50892 -0.0025297303 -0.004938276 -0.00048612687 -0.002164788 -389.50892 0 800900 -389.50892 -389.50892 0.0081697906 0.0076140633 0.010517445 0.0063778637 -389.50892 0 800904 -389.50892 -389.50892 -0.0013938939 -0.00027343299 0.00021611517 -0.0041243639 -389.50892 0 Loop time of 0.351881 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 = -389.506416851 -389.508919407 -389.508919407 Force two-norm initial, final = 0.446466 5.53047e-06 Force max component initial, final = 0.399301 4.89853e-06 Final line search alpha, max atom move = 1 4.89853e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28791 | 0.28791 | 0.28791 | 0.0 | 81.82 Neigh | 0.0177 | 0.0177 | 0.0177 | 0.0 | 5.03 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 3.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.13 Other | | 0.03384 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 800904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800904 -389.56883 -389.56883 -54.782554 83.77438 55.678582 -303.80062 -389.56883 0 801000 -389.57005 -389.57005 1.5597285 2.2008657 -1.0611789 3.5394988 -389.57005 0 801100 -389.57006 -389.57006 0.56875365 0.30664081 1.144514 0.25510618 -389.57006 0 801200 -389.57006 -389.57006 0.77828002 0.44918388 0.18830937 1.6973468 -389.57006 0 801300 -389.57006 -389.57006 -0.15250455 -0.28959632 -0.18786834 0.019951026 -389.57006 0 801400 -389.57006 -389.57006 -0.0067048861 0.0016276848 -0.016591315 -0.0051510279 -389.57006 0 801500 -389.57006 -389.57006 0.00056069613 -0.004426772 0.0076039505 -0.0014950901 -389.57006 0 801600 -389.57006 -389.57006 0.0024084139 0.0041737919 -0.0013919461 0.0044433958 -389.57006 0 801700 -389.57006 -389.57006 1.8225165e-05 -0.0006387521 0.00019665284 0.00049677475 -389.57006 0 801800 -389.57006 -389.57006 -4.0352459e-07 -2.3424471e-07 -7.0527235e-07 -2.7105672e-07 -389.57006 0 801900 -389.57006 -389.57006 -3.5742632e-09 -2.522067e-09 -4.5078034e-09 -3.6929193e-09 -389.57006 0 802000 -389.57006 -389.57006 -1.0915818e-12 1.344823e-11 2.0069909e-10 -2.1742206e-10 -389.57006 0 802009 -389.57006 -389.57006 -9.9351386e-10 -1.0460774e-09 -1.4562842e-09 -4.7818007e-10 -389.57006 0 Loop time of 0.606556 on 1 procs for 1105 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 = -389.568831989 -389.570057903 -389.570057903 Force two-norm initial, final = 0.394731 2.48937e-12 Force max component initial, final = 0.36068 1.72867e-12 Final line search alpha, max atom move = 1 1.72867e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51351 | 0.51351 | 0.51351 | 0.0 | 84.66 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.97 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 3.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.13 Other | | 0.06023 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 802009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802009 -389.5978 -389.5978 -8.998367 32.639787 79.391475 -139.02636 -389.5978 0 802100 -389.59798 -389.59798 -2.8710099 -2.3825533 -3.5289529 -2.7015236 -389.59798 0 802200 -389.59798 -389.59798 0.63024547 0.95716681 0.8375675 0.096002097 -389.59798 0 802300 -389.59798 -389.59798 0.10632537 0.03504925 -0.023152986 0.30707985 -389.59798 0 802370 -389.59798 -389.59798 -0.0092857032 -0.0049120081 0.00088851125 -0.023833613 -389.59798 0 Loop time of 0.204077 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597800186 -389.597983574 -389.597983574 Force two-norm initial, final = 0.196711 6.16759e-05 Force max component initial, final = 0.165041 2.82982e-05 Final line search alpha, max atom move = 1 2.82982e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16842 | 0.16842 | 0.16842 | 0.0 | 82.53 Neigh | 0.0082581 | 0.0082581 | 0.0082581 | 0.0 | 4.05 Comm | 0.0070016 | 0.0070016 | 0.0070016 | 0.0 | 3.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.12 Other | | 0.02012 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 802370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802370 -389.59854 -389.59854 42.515355 -2.6631775 90.952302 39.256941 -389.59854 0 802400 -389.59859 -389.59859 0.011266386 -0.25886509 0.26750087 0.025163378 -389.59859 0 802500 -389.59859 -389.59859 0.09467809 0.10750972 0.088007336 0.08851721 -389.59859 0 802600 -389.59859 -389.59859 0.0056166744 0.01268151 0.0047488963 -0.00058038305 -389.59859 0 802700 -389.59859 -389.59859 4.6971517e-06 -0.00016355967 0.00028678812 -0.000109137 -389.59859 0 802791 -389.59859 -389.59859 1.1889971e-06 2.8494807e-06 -1.0943359e-07 8.2694415e-07 -389.59859 0 Loop time of 0.229097 on 1 procs for 421 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 = -389.598543692 -389.598590432 -389.598590432 Force two-norm initial, final = 0.119976 3.53305e-09 Force max component initial, final = 0.107968 3.38293e-09 Final line search alpha, max atom move = 1 3.38293e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19703 | 0.19703 | 0.19703 | 0.0 | 86.00 Neigh | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.27 Comm | 0.0074604 | 0.0074604 | 0.0074604 | 0.0 | 3.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.13 Other | | 0.02362 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 802791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802791 -389.57654 -389.57654 85.544959 -25.556977 95.360409 186.83144 -389.57654 0 802800 -389.57683 -389.57683 -11.189167 21.052054 -30.021502 -24.598052 -389.57683 0 802900 -389.57695 -389.57695 3.0088349 2.5094253 2.914072 3.6030075 -389.57695 0 803000 -389.57695 -389.57695 -0.49767354 0.026407633 -0.69248447 -0.82694377 -389.57695 0 803100 -389.57695 -389.57695 -0.46390106 -0.51868204 -0.24005088 -0.63297027 -389.57695 0 803200 -389.57695 -389.57695 -0.1419155 0.021202651 -0.15088912 -0.29606003 -389.57695 0 803300 -389.57695 -389.57695 -0.0077288252 -0.016086625 0.0089288859 -0.016028736 -389.57695 0 803324 -389.57695 -389.57695 -0.030926814 -0.042868208 -0.025949398 -0.023962835 -389.57695 0 Loop time of 0.300755 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576539395 -389.576949568 -389.576949568 Force two-norm initial, final = 0.259562 6.68521e-05 Force max component initial, final = 0.221797 5.09017e-05 Final line search alpha, max atom move = 1 5.09017e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24833 | 0.24833 | 0.24833 | 0.0 | 82.57 Neigh | 0.012035 | 0.012035 | 0.012035 | 0.0 | 4.00 Comm | 0.010228 | 0.010228 | 0.010228 | 0.0 | 3.40 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.13 Other | | 0.02972 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 803324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803324 -389.53928 -389.53928 62.879079 -88.556251 61.32157 215.87192 -389.53928 0 803400 -389.53987 -389.53987 8.9766823 11.898897 1.6671425 13.364008 -389.53987 0 803500 -389.53988 -389.53988 -1.0035825 -0.6771382 -1.2793314 -1.0542781 -389.53988 0 803600 -389.53988 -389.53988 0.014804303 0.026330372 0.024433485 -0.0063509465 -389.53988 0 803633 -389.53988 -389.53988 -0.010179516 -0.016041786 -0.016068826 0.0015720643 -389.53988 0 Loop time of 0.18148 on 1 procs for 309 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 = -389.539277983 -389.539879447 -389.539879447 Force two-norm initial, final = 0.297342 5.03199e-05 Force max component initial, final = 0.256299 1.90797e-05 Final line search alpha, max atom move = 1 1.90797e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14397 | 0.14397 | 0.14397 | 0.0 | 79.33 Neigh | 0.013842 | 0.013842 | 0.013842 | 0.0 | 7.63 Comm | 0.006387 | 0.006387 | 0.006387 | 0.0 | 3.52 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.13 Other | | 0.01701 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 803633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803633 -389.49439 -389.49439 6.4625879 -140.5164 14.151191 145.75297 -389.49439 0 803700 -389.49484 -389.49484 3.322889 -0.63905764 0.026354251 10.58137 -389.49484 0 803800 -389.49484 -389.49484 -0.088376545 -0.15965862 -0.17783602 0.072365009 -389.49484 0 803900 -389.49484 -389.49484 -0.40054495 -0.41582375 -0.58404908 -0.20176203 -389.49484 0 804000 -389.49484 -389.49484 -0.21846643 -0.24551132 -0.21104973 -0.19883823 -389.49484 0 804100 -389.49484 -389.49484 -0.00046571177 0.00058893301 -0.0040416706 0.0020556022 -389.49484 0 804200 -389.49484 -389.49484 2.505584e-05 -3.8275181e-05 4.9735044e-06 0.0001084692 -389.49484 0 804300 -389.49484 -389.49484 9.617498e-07 8.0913744e-07 9.5423796e-07 1.121874e-06 -389.49484 0 804400 -389.49484 -389.49484 -7.7103134e-09 1.0166908e-07 -3.2528773e-08 -9.2271244e-08 -389.49484 0 804491 -389.49484 -389.49484 1.2872429e-09 2.8814579e-10 2.8224719e-09 7.5111099e-10 -389.49484 0 Loop time of 0.468451 on 1 procs for 858 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 = -389.494385312 -389.494839163 -389.494839163 Force two-norm initial, final = 0.252809 5.75751e-12 Force max component initial, final = 0.173065 3.35147e-12 Final line search alpha, max atom move = 1 3.35147e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40102 | 0.40102 | 0.40102 | 0.0 | 85.61 Neigh | 0.0045714 | 0.0045714 | 0.0045714 | 0.0 | 0.98 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 3.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.13 Other | | 0.04691 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 804491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804491 -389.44801 -389.44801 -21.90087 -205.98481 3.1300948 137.15211 -389.44801 0 804500 -389.44828 -389.44828 24.814877 57.674784 -6.1130318 22.882878 -389.44828 0 804600 -389.44836 -389.44836 -2.3934345 -2.2189115 -2.6601637 -2.3012283 -389.44836 0 804700 -389.44836 -389.44836 0.2960906 -0.02993801 0.49132861 0.42688119 -389.44836 0 804800 -389.44836 -389.44836 0.18486977 -0.023625812 0.48681872 0.091416409 -389.44836 0 804900 -389.44836 -389.44836 -0.00029113258 0.00022443393 0.00019404628 -0.0012918779 -389.44836 0 805000 -389.44836 -389.44836 2.94884e-05 -0.0024864346 0.0014809909 0.0010939089 -389.44836 0 805100 -389.44836 -389.44836 5.3756868e-07 1.4773433e-05 -1.5721993e-05 2.5612661e-06 -389.44836 0 805126 -389.44836 -389.44836 1.0999187e-06 -1.0996063e-05 1.6399009e-05 -2.1031904e-06 -389.44836 0 Loop time of 0.347196 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 = -389.448008105 -389.448358151 -389.448358151 Force two-norm initial, final = 0.300869 2.45408e-08 Force max component initial, final = 0.24459 1.94721e-08 Final line search alpha, max atom move = 1 1.94721e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29624 | 0.29624 | 0.29624 | 0.0 | 85.32 Neigh | 0.0045667 | 0.0045667 | 0.0045667 | 0.0 | 1.32 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 3.24 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03459 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 805126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805126 -389.40467 -389.40467 -0.052641851 -152.29892 -0.29520969 152.4362 -389.40467 0 805200 -389.40499 -389.40499 -0.69185567 -1.7059487 4.1099322 -4.4795505 -389.40499 0 805300 -389.40499 -389.40499 -0.01805892 0.34498948 -0.13815289 -0.26101335 -389.40499 0 805400 -389.40499 -389.40499 -0.001721428 0.018161363 -0.005373077 -0.01795257 -389.40499 0 805500 -389.40499 -389.40499 -0.00028832613 -4.4959066e-05 -0.00064880217 -0.00017121715 -389.40499 0 805600 -389.40499 -389.40499 -1.5704974e-05 -2.6324419e-05 -1.3611893e-05 -7.1786095e-06 -389.40499 0 805700 -389.40499 -389.40499 -5.1924442e-08 -5.3221707e-08 -5.3480058e-08 -4.9071562e-08 -389.40499 0 805734 -389.40499 -389.40499 5.8053867e-09 -2.2117379e-09 1.2085261e-08 7.5426368e-09 -389.40499 0 Loop time of 0.336448 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 = -389.404665417 -389.404992005 -389.404992005 Force two-norm initial, final = 0.263131 2.20427e-11 Force max component initial, final = 0.181004 1.43507e-11 Final line search alpha, max atom move = 1 1.43507e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28366 | 0.28366 | 0.28366 | 0.0 | 84.31 Neigh | 0.0081222 | 0.0081222 | 0.0081222 | 0.0 | 2.41 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 3.28 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.14 Other | | 0.03311 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 805734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805734 -389.36807 -389.36807 71.780005 4.9708298 14.270291 196.0989 -389.36807 0 805800 -389.36847 -389.36847 -0.39153334 -1.1206771 0.22704103 -0.28096391 -389.36847 0 805900 -389.36849 -389.36849 -0.3469057 0.28659902 -0.70100906 -0.62630706 -389.36849 0 806000 -389.36849 -389.36849 0.33257782 0.33213874 0.42129076 0.24430395 -389.36849 0 806100 -389.36849 -389.36849 -0.33689743 -0.47175291 -0.10935036 -0.42958902 -389.36849 0 806184 -389.36849 -389.36849 -0.012763878 -0.005987526 -0.0052260652 -0.027078044 -389.36849 0 Loop time of 0.259964 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368071112 -389.368485517 -389.368485517 Force two-norm initial, final = 0.242923 3.39364e-05 Force max component initial, final = 0.232854 3.21507e-05 Final line search alpha, max atom move = 1 3.21507e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21094 | 0.21094 | 0.21094 | 0.0 | 81.14 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 5.76 Comm | 0.0088704 | 0.0088704 | 0.0088704 | 0.0 | 3.41 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.02484 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 52 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 : 806184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806184 -389.34243 -389.34243 103.38993 99.212792 15.729111 195.22787 -389.34243 0 806200 -389.34271 -389.34271 11.2206 19.185568 28.345519 -13.869287 -389.34271 0 806300 -389.34278 -389.34278 1.8201631 0.93841708 1.817503 2.7045692 -389.34278 0 806400 -389.34278 -389.34278 -0.0017935665 0.004172742 0.0039733911 -0.013526832 -389.34278 0 806500 -389.34278 -389.34278 -8.6819181e-05 -0.0011269592 0.00097634237 -0.00010984072 -389.34278 0 806600 -389.34278 -389.34278 -3.0484982e-06 2.116872e-06 -0.00014775892 0.00013649655 -389.34278 0 806700 -389.34278 -389.34278 5.430874e-09 1.4319946e-09 1.0105469e-08 4.7551579e-09 -389.34278 0 806715 -389.34278 -389.34278 -8.6147327e-09 -9.5712847e-10 -1.0463524e-08 -1.4423545e-08 -389.34278 0 Loop time of 0.303267 on 1 procs for 531 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 = -389.342430921 -389.342777396 -389.342777396 Force two-norm initial, final = 0.266995 2.36001e-11 Force max component initial, final = 0.231845 1.71285e-11 Final line search alpha, max atom move = 1 1.71285e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24799 | 0.24799 | 0.24799 | 0.0 | 81.77 Neigh | 0.014785 | 0.014785 | 0.014785 | 0.0 | 4.88 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 3.43 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.13 Other | | 0.02963 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 806715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806715 -389.32593 -389.32593 94.158821 126.38292 1.3437175 154.74982 -389.32593 0 806800 -389.32611 -389.32611 -1.6401264 -2.0827589 -3.6711752 0.83355479 -389.32611 0 806900 -389.32611 -389.32611 -0.95233962 -0.39482625 -1.9828391 -0.47935349 -389.32611 0 807000 -389.32612 -389.32612 -1.2280054 -0.98631994 -0.36528187 -2.3324144 -389.32612 0 807100 -389.32612 -389.32612 -0.66486028 -0.52952938 -0.75019368 -0.71485779 -389.32612 0 807200 -389.32612 -389.32612 -0.017125125 0.0059742119 -0.011469578 -0.045880011 -389.32612 0 807235 -389.32612 -389.32612 0.014790518 0.053431871 -0.011813977 0.0027536598 -389.32612 0 Loop time of 0.290519 on 1 procs for 520 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 = -389.325931696 -389.326116307 -389.326116307 Force two-norm initial, final = 0.240101 6.78186e-05 Force max component initial, final = 0.1838 6.34616e-05 Final line search alpha, max atom move = 1 6.34616e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24241 | 0.24241 | 0.24241 | 0.0 | 83.44 Neigh | 0.0089717 | 0.0089717 | 0.0089717 | 0.0 | 3.09 Comm | 0.0098345 | 0.0098345 | 0.0098345 | 0.0 | 3.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.13 Other | | 0.02886 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 807235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807235 -389.3146 -389.3146 23.582482 -13.611969 -12.759149 97.118565 -389.3146 0 807300 -389.31465 -389.31465 -0.13924792 0.084704627 -0.54461871 0.042170318 -389.31465 0 807400 -389.31465 -389.31465 -0.38364672 -0.3994184 -0.56328338 -0.18823838 -389.31465 0 807500 -389.31465 -389.31465 0.027508157 -0.043047586 0.014498244 0.11107381 -389.31465 0 807600 -389.31465 -389.31465 0.00021316055 -0.00034403655 -0.00079323806 0.0017767563 -389.31465 0 807700 -389.31465 -389.31465 -1.3596319e-06 1.1541276e-05 -2.7187413e-05 1.1567241e-05 -389.31465 0 807800 -389.31465 -389.31465 -7.2916488e-08 -2.7989901e-08 -8.9974551e-08 -1.0078501e-07 -389.31465 0 807880 -389.31465 -389.31465 -1.2934164e-09 1.7715143e-09 -3.9088188e-09 -1.7429448e-09 -389.31465 0 Loop time of 0.349075 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31460039 -389.314648487 -389.314648487 Force two-norm initial, final = 0.118165 1.24275e-11 Force max component initial, final = 0.115365 4.64357e-12 Final line search alpha, max atom move = 1 4.64357e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29636 | 0.29636 | 0.29636 | 0.0 | 84.90 Neigh | 0.0047305 | 0.0047305 | 0.0047305 | 0.0 | 1.36 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.35 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.13 Other | | 0.03575 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 807880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807880 -389.30727 -389.30727 -23.552161 -118.75149 -18.896924 66.991932 -389.30727 0 807900 -389.30731 -389.30731 -1.6354252 -1.5258371 -1.8756795 -1.504759 -389.30731 0 808000 -389.30732 -389.30732 0.52478672 -0.097286175 1.5422349 0.12941145 -389.30732 0 808100 -389.30732 -389.30732 0.62003555 0.40155305 0.88403023 0.57452338 -389.30732 0 808200 -389.30732 -389.30732 0.42661271 0.37058291 0.44837549 0.46087973 -389.30732 0 808300 -389.30732 -389.30732 -0.0097675614 0.24175715 -0.038166562 -0.23289328 -389.30732 0 808400 -389.30732 -389.30732 0.00087931383 0.0010890731 0.00061602445 0.00093284398 -389.30732 0 808500 -389.30732 -389.30732 0.000128285 -0.00015516567 0.00035087375 0.00018914693 -389.30732 0 808600 -389.30732 -389.30732 -1.5796334e-07 4.5797187e-08 -4.2343586e-07 -9.6251349e-08 -389.30732 0 808700 -389.30732 -389.30732 9.1329579e-08 9.0293887e-08 7.508215e-08 1.086127e-07 -389.30732 0 808800 -389.30732 -389.30732 1.0795768e-09 7.1110037e-10 4.9913787e-09 -2.4637488e-09 -389.30732 0 808824 -389.30732 -389.30732 4.9916167e-09 3.5769397e-09 6.7369897e-09 4.6609209e-09 -389.30732 0 Loop time of 0.505604 on 1 procs for 944 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 = -389.307273799 -389.307316894 -389.307316894 Force two-norm initial, final = 0.164306 1.07417e-11 Force max component initial, final = 0.141067 8.00278e-12 Final line search alpha, max atom move = 1 8.00278e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43291 | 0.43291 | 0.43291 | 0.0 | 85.62 Neigh | 0.0029643 | 0.0029643 | 0.0029643 | 0.0 | 0.59 Comm | 0.016697 | 0.016697 | 0.016697 | 0.0 | 3.30 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.15 Other | | 0.05216 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 808824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808824 -389.3087 -389.3087 -16.65521 -82.511641 -24.047145 56.593155 -389.3087 0 808900 -389.30877 -389.30877 -0.50804514 5.4195121 -2.4730981 -4.4705495 -389.30877 0 809000 -389.30877 -389.30877 0.228668 0.17426384 0.25346121 0.25827895 -389.30877 0 809100 -389.30877 -389.30877 0.010460654 0.013669562 -0.005714841 0.02342724 -389.30877 0 809156 -389.30877 -389.30877 0.010686119 0.037759773 0.010470507 -0.016171921 -389.30877 0 Loop time of 0.184703 on 1 procs for 332 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308698349 -389.308768478 -389.308768478 Force two-norm initial, final = 0.126138 9.71072e-05 Force max component initial, final = 0.0980146 4.48589e-05 Final line search alpha, max atom move = 1 4.48589e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15199 | 0.15199 | 0.15199 | 0.0 | 82.29 Neigh | 0.0079787 | 0.0079787 | 0.0079787 | 0.0 | 4.32 Comm | 0.006336 | 0.006336 | 0.006336 | 0.0 | 3.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.13 Other | | 0.01812 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 809156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809156 -389.3211 -389.3211 -12.456406 -62.016441 -26.446428 51.093652 -389.3211 0 809200 -389.32122 -389.32122 0.63726236 0.79695624 0.36565313 0.74917772 -389.32122 0 809300 -389.32122 -389.32122 0.072966194 0.089727173 0.09127772 0.03789369 -389.32122 0 809400 -389.32122 -389.32122 -0.00088416098 0.0031195537 -0.006347697 0.00057566039 -389.32122 0 809500 -389.32122 -389.32122 -3.9398801e-06 -5.3647015e-05 9.99409e-05 -5.8113525e-05 -389.32122 0 809537 -389.32122 -389.32122 4.1848435e-08 -6.2896587e-07 9.1305958e-07 -1.585484e-07 -389.32122 0 Loop time of 0.210598 on 1 procs for 381 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 = -389.321099336 -389.321216998 -389.321216998 Force two-norm initial, final = 0.109643 2.11133e-08 Force max component initial, final = 0.0736675 4.18877e-09 Final line search alpha, max atom move = 1 4.18877e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17437 | 0.17437 | 0.17437 | 0.0 | 82.80 Neigh | 0.0079467 | 0.0079467 | 0.0079467 | 0.0 | 3.77 Comm | 0.0071623 | 0.0071623 | 0.0071623 | 0.0 | 3.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.13 Other | | 0.0208 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 809537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809537 -389.34206 -389.34206 72.048609 117.40047 -7.3916891 106.13704 -389.34206 0 809600 -389.34217 -389.34217 -1.5435368 0.15996352 0.3725919 -5.1631659 -389.34217 0 809700 -389.34218 -389.34218 0.0071064109 0.55241473 -0.36009924 -0.17099626 -389.34218 0 809800 -389.34218 -389.34218 -0.013034043 -0.023411006 -0.0064158125 -0.0092753092 -389.34218 0 809900 -389.34218 -389.34218 -0.00082596134 0.010225495 0.0093076697 -0.022011049 -389.34218 0 810000 -389.34218 -389.34218 0.0090692066 0.019689115 0.015220873 -0.0077023685 -389.34218 0 810100 -389.34218 -389.34218 8.226124e-05 2.0711123e-05 0.00012599466 0.00010007793 -389.34218 0 810200 -389.34218 -389.34218 5.5967074e-05 4.8310337e-05 6.9329302e-05 5.0261585e-05 -389.34218 0 810243 -389.34218 -389.34218 1.076502e-05 1.0978114e-05 1.1037269e-05 1.0279676e-05 -389.34218 0 Loop time of 0.384159 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342059892 -389.342176452 -389.342176452 Force two-norm initial, final = 0.191619 2.26403e-08 Force max component initial, final = 0.139455 1.31131e-08 Final line search alpha, max atom move = 1 1.31131e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32364 | 0.32364 | 0.32364 | 0.0 | 84.25 Neigh | 0.008507 | 0.008507 | 0.008507 | 0.0 | 2.21 Comm | 0.012867 | 0.012867 | 0.012867 | 0.0 | 3.35 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.13 Other | | 0.03854 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 810243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810243 -389.36833 -389.36833 114.63793 183.84504 1.1342254 158.93453 -389.36833 0 810300 -389.36851 -389.36851 1.6526374 -5.9503073 -0.052358159 10.960578 -389.36851 0 810400 -389.36852 -389.36852 -0.22595647 -0.1843902 0.38827829 -0.8817575 -389.36852 0 810500 -389.36852 -389.36852 -0.022797631 -0.069979677 -0.043856602 0.045443385 -389.36852 0 810538 -389.36852 -389.36852 -0.047373486 -0.047130386 -0.046622463 -0.048367609 -389.36852 0 Loop time of 0.170489 on 1 procs for 295 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 = -389.368334526 -389.368520638 -389.368520638 Force two-norm initial, final = 0.290898 0.000106486 Force max component initial, final = 0.218403 5.74609e-05 Final line search alpha, max atom move = 1 5.74609e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13558 | 0.13558 | 0.13558 | 0.0 | 79.53 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 7.32 Comm | 0.0060124 | 0.0060124 | 0.0060124 | 0.0 | 3.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.15 Other | | 0.01614 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 810538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810538 -389.39616 -389.39616 121.52787 140.84874 11.269293 212.46557 -389.39616 0 810600 -389.39646 -389.39646 4.8273793 0.60911574 -8.3528621 22.225884 -389.39646 0 810700 -389.39648 -389.39648 1.1957439 1.3046004 0.47702425 1.805607 -389.39648 0 810800 -389.39648 -389.39648 0.16660336 1.672963 -1.2195264 0.046373488 -389.39648 0 810900 -389.39648 -389.39648 0.17087271 0.15372809 0.14052877 0.21836128 -389.39648 0 811000 -389.39648 -389.39648 -0.0068397897 -0.0064287857 -0.0072039894 -0.0068865941 -389.39648 0 811081 -389.39648 -389.39648 0.0005392971 0.0024690501 -0.0023500662 0.0014989075 -389.39648 0 Loop time of 0.307586 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396164861 -389.396483411 -389.396483411 Force two-norm initial, final = 0.305995 4.49655e-06 Force max component initial, final = 0.252445 2.934e-06 Final line search alpha, max atom move = 1 2.934e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24953 | 0.24953 | 0.24953 | 0.0 | 81.13 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 5.60 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 3.46 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.12 Other | | 0.02976 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 811081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811081 -389.42239 -389.42239 -37.888383 0.0078123429 -0.28720838 -113.38575 -389.42239 0 811100 -389.4226 -389.4226 1.9131341 12.675715 7.4747244 -14.411037 -389.4226 0 811200 -389.42265 -389.42265 1.0648651 1.4422461 1.7227906 0.029558525 -389.42265 0 811300 -389.42265 -389.42265 1.2874186 1.3947471 1.2275693 1.2399394 -389.42265 0 811400 -389.42265 -389.42265 0.54201474 0.65091418 0.46354111 0.51158893 -389.42265 0 811500 -389.42265 -389.42265 -0.1825522 -0.043379524 -0.093367702 -0.41090937 -389.42265 0 811600 -389.42265 -389.42265 -0.10060938 0.013767965 -0.080428959 -0.23516716 -389.42265 0 811700 -389.42265 -389.42265 -0.15284055 -0.33596366 0.00039725948 -0.12295527 -389.42265 0 811800 -389.42265 -389.42265 -0.0098227107 -0.024756909 0.078484962 -0.083196185 -389.42265 0 811900 -389.42265 -389.42265 0.0042782414 0.0010085995 0.0014109922 0.010415132 -389.42265 0 812000 -389.42265 -389.42265 0.006497013 0.0062175336 0.0072260689 0.0060474365 -389.42265 0 812100 -389.42265 -389.42265 0.0048345043 0.0045341039 0.004666316 0.0053030928 -389.42265 0 812200 -389.42265 -389.42265 -8.1941243e-06 0.0002687336 -0.00048756139 0.00019424541 -389.42265 0 812300 -389.42265 -389.42265 -3.9915151e-08 3.1674077e-07 -3.3377274e-07 -1.0271348e-07 -389.42265 0 812394 -389.42265 -389.42265 -3.1722856e-08 -5.2392459e-08 -5.5470072e-09 -3.7229101e-08 -389.42265 0 Loop time of 0.725645 on 1 procs for 1313 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422386868 -389.422653401 -389.422653401 Force two-norm initial, final = 0.141541 8.58738e-11 Force max component initial, final = 0.134748 6.2255e-11 Final line search alpha, max atom move = 1 6.2255e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60717 | 0.60717 | 0.60717 | 0.0 | 83.67 Neigh | 0.019353 | 0.019353 | 0.019353 | 0.0 | 2.67 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 3.40 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.14 Other | | 0.07331 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 66 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 : 812394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812394 -389.44213 -389.44213 -46.812444 -28.936498 -7.3331538 -104.16768 -389.44213 0 812400 -389.44221 -389.44221 35.610529 27.637997 9.5835938 69.609996 -389.44221 0 812500 -389.4423 -389.4423 -3.2240469 -3.4984587 -1.9157324 -4.2579497 -389.4423 0 812600 -389.4423 -389.4423 0.1325625 0.32594061 0.044725732 0.027021168 -389.4423 0 812700 -389.4423 -389.4423 0.062690319 0.050523266 0.085378771 0.052168919 -389.4423 0 812800 -389.4423 -389.4423 0.031247876 0.03358709 0.031324514 0.028832024 -389.4423 0 812900 -389.4423 -389.4423 -0.00020514236 0.0031597217 -0.00088334839 -0.0028918004 -389.4423 0 813000 -389.4423 -389.4423 1.9883365e-05 2.1307042e-05 1.3702593e-05 2.4640459e-05 -389.4423 0 813012 -389.4423 -389.4423 1.4128874e-05 1.4951987e-05 1.1233127e-05 1.6201508e-05 -389.4423 0 Loop time of 0.338766 on 1 procs for 618 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 = -389.442125038 -389.442297491 -389.442297491 Force two-norm initial, final = 0.132743 3.00977e-08 Force max component initial, final = 0.123781 1.92531e-08 Final line search alpha, max atom move = 1 1.92531e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28018 | 0.28018 | 0.28018 | 0.0 | 82.71 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 3.56 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 3.47 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.13 Other | | 0.03423 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 813012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813012 -389.44914 -389.44914 -4.0508686 -6.7443868 -14.937755 9.5295356 -389.44914 0 813100 -389.44915 -389.44915 0.0021690957 -0.010291667 -0.013876368 0.030675322 -389.44915 0 813119 -389.44915 -389.44915 -0.021741638 -0.03457742 -0.03459103 0.003943535 -389.44915 0 Loop time of 0.0592401 on 1 procs for 107 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 = -389.449141105 -389.449150683 -389.449150683 Force two-norm initial, final = 0.0254511 5.84104e-05 Force max component initial, final = 0.0177485 4.11003e-05 Final line search alpha, max atom move = 1 4.11003e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048812 | 0.048812 | 0.048812 | 0.0 | 82.40 Neigh | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 3.86 Comm | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 3.49 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.14 Other | | 0.005987 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 813119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813119 -389.43897 -389.43897 -134.82911 -109.97489 -49.566581 -244.94587 -389.43897 0 813200 -389.43938 -389.43938 2.6651513 -2.5808632 4.9267823 5.6495348 -389.43938 0 813300 -389.43939 -389.43939 -1.4911284 -1.318032 -2.9186603 -0.23669306 -389.43939 0 813400 -389.43939 -389.43939 -1.9002212 -1.3782895 -0.42178241 -3.9005918 -389.43939 0 813500 -389.43939 -389.43939 0.65331067 1.3601549 0.40632404 0.19345309 -389.43939 0 813600 -389.43939 -389.43939 -0.1787011 -0.067946002 -0.24763991 -0.22051739 -389.43939 0 813700 -389.43939 -389.43939 -0.093860297 0.02305481 -0.24160918 -0.063026523 -389.43939 0 813800 -389.43939 -389.43939 -0.016572448 -0.062687953 -0.050876576 0.063847185 -389.43939 0 813900 -389.43939 -389.43939 0.00024738878 0.0010972472 1.4236305e-05 -0.00036931714 -389.43939 0 814000 -389.43939 -389.43939 0.00039944886 -2.7860293e-06 0.00094337096 0.00025776165 -389.43939 0 814100 -389.43939 -389.43939 -1.844627e-08 3.4913306e-07 -1.5080242e-07 -2.5366944e-07 -389.43939 0 814200 -389.43939 -389.43939 2.5377587e-09 -1.295239e-09 6.998545e-09 1.9099702e-09 -389.43939 0 814207 -389.43939 -389.43939 -2.8009057e-07 -2.0751951e-07 -4.9179321e-07 -1.4095899e-07 -389.43939 0 Loop time of 0.5864 on 1 procs for 1088 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 = -389.43897467 -389.439389764 -389.439389764 Force two-norm initial, final = 0.325853 6.57316e-10 Force max component initial, final = 0.291034 5.84167e-10 Final line search alpha, max atom move = 1 5.84167e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49178 | 0.49178 | 0.49178 | 0.0 | 83.86 Neigh | 0.014459 | 0.014459 | 0.014459 | 0.0 | 2.47 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.38 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.14 Other | | 0.05936 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 814207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814207 -389.40541 -389.40541 -113.10083 -137.46477 -51.395535 -150.44218 -389.40541 0 814300 -389.40559 -389.40559 2.8480198 2.2349104 2.0223421 4.2868069 -389.40559 0 814400 -389.40559 -389.40559 -0.0040194525 0.029677137 -0.0090419957 -0.032693499 -389.40559 0 814500 -389.40559 -389.40559 -0.071036197 -0.079119481 -0.054129947 -0.079859163 -389.40559 0 814600 -389.40559 -389.40559 0.0030495154 0.0030681179 0.0029579802 0.0031224481 -389.40559 0 814680 -389.40559 -389.40559 -5.9687215e-06 0.00014409986 -9.8276535e-05 -6.3729492e-05 -389.40559 0 Loop time of 0.257267 on 1 procs for 473 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405408672 -389.405593764 -389.405593764 Force two-norm initial, final = 0.253271 2.56967e-07 Force max component initial, final = 0.178708 1.71162e-07 Final line search alpha, max atom move = 1 1.71162e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21351 | 0.21351 | 0.21351 | 0.0 | 82.99 Neigh | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 3.42 Comm | 0.0088019 | 0.0088019 | 0.0088019 | 0.0 | 3.42 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.13 Other | | 0.02577 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 814680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814680 -389.3405 -389.3405 67.126852 -16.538241 -16.510742 234.42954 -389.3405 0 814700 -389.342 -389.342 42.752981 44.776864 55.795462 27.686617 -389.342 0 814800 -389.34209 -389.34209 3.8385169 3.5620504 3.7495953 4.2039051 -389.34209 0 814900 -389.34209 -389.34209 -0.0010986093 -0.025161883 0.082371015 -0.060504959 -389.34209 0 815000 -389.34209 -389.34209 0.0048737444 -0.0012530739 0.011095185 0.0047791219 -389.34209 0 815100 -389.34209 -389.34209 0.010833718 -0.011105422 0.028073953 0.015532622 -389.34209 0 815200 -389.34209 -389.34209 0.0033563159 0.0032194541 0.0034609975 0.0033884962 -389.34209 0 815300 -389.34209 -389.34209 1.6238152e-05 2.7483472e-05 0.00027962449 -0.00025839351 -389.34209 0 815400 -389.34209 -389.34209 -4.6456498e-08 1.2952868e-06 4.0481253e-07 -1.8394689e-06 -389.34209 0 815494 -389.34209 -389.34209 -1.0553792e-08 -1.3990257e-08 -1.5255714e-08 -2.4154033e-09 -389.34209 0 Loop time of 0.441447 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340497255 -389.342086828 -389.342086828 Force two-norm initial, final = 0.319444 3.06835e-11 Force max component initial, final = 0.278434 1.81207e-11 Final line search alpha, max atom move = 1 1.81207e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36793 | 0.36793 | 0.36793 | 0.0 | 83.35 Neigh | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.98 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.42 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.15 Other | | 0.04451 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 815494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815494 -389.24936 -389.24936 217.94328 101.56088 30.439857 521.82911 -389.24936 0 815500 -389.25253 -389.25253 158.84382 80.943585 54.581479 341.00641 -389.25253 0 815600 -389.25374 -389.25374 2.5089684 9.30163 -0.89874674 -0.87597802 -389.25374 0 815700 -389.25377 -389.25377 0.60597162 0.69292057 0.5904499 0.53454439 -389.25377 0 815800 -389.25377 -389.25377 0.00075218196 0.090495491 0.030964261 -0.11920321 -389.25377 0 815900 -389.25377 -389.25377 4.1970135e-05 -0.00028821766 0.0009781263 -0.00056399824 -389.25377 0 816000 -389.25377 -389.25377 1.5507413e-05 1.6797681e-05 1.478713e-05 1.4937427e-05 -389.25377 0 816100 -389.25377 -389.25377 -1.6511354e-08 1.1313759e-07 -1.6380397e-07 1.1323101e-09 -389.25377 0 816200 -389.25377 -389.25377 3.6963128e-10 -4.4240928e-09 -3.3518819e-09 8.8848685e-09 -389.25377 0 816226 -389.25377 -389.25377 4.9986208e-08 6.2693722e-08 6.4231583e-08 2.303332e-08 -389.25377 0 Loop time of 0.403626 on 1 procs for 732 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249362523 -389.253770821 -389.253770821 Force two-norm initial, final = 0.678884 1.1047e-10 Force max component initial, final = 0.619844 7.63164e-11 Final line search alpha, max atom move = 1 7.63164e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33045 | 0.33045 | 0.33045 | 0.0 | 81.87 Neigh | 0.018412 | 0.018412 | 0.018412 | 0.0 | 4.56 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 3.47 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.13 Other | | 0.04011 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 67 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 : 816226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816226 -389.14338 -389.14338 354.42041 218.84494 95.921199 748.4951 -389.14338 0 816300 -389.15087 -389.15087 -8.5463985 4.4118781 0.89199772 -30.943071 -389.15087 0 816400 -389.15096 -389.15096 -1.6829665 0.034670294 -0.95150844 -4.1320613 -389.15096 0 816500 -389.15096 -389.15096 -0.85822127 -1.9107901 -0.28480737 -0.37906633 -389.15096 0 816600 -389.15096 -389.15096 0.67736446 0.94940946 0.54790764 0.53477627 -389.15096 0 816700 -389.15096 -389.15096 -0.013881849 -0.16788011 0.21929805 -0.093063489 -389.15096 0 816800 -389.15096 -389.15096 0.018567166 0.16583915 -0.17385822 0.06372057 -389.15096 0 816900 -389.15096 -389.15096 0.0099437391 0.036384381 -0.11428655 0.10773338 -389.15096 0 817000 -389.15096 -389.15096 -0.0025150593 -0.025518094 0.029431091 -0.011458174 -389.15096 0 817100 -389.15096 -389.15096 0.0018269555 0.0015402889 0.002098002 0.0018425756 -389.15096 0 817200 -389.15096 -389.15096 7.7429227e-08 3.453356e-06 2.4820175e-06 -5.7030858e-06 -389.15096 0 817300 -389.15096 -389.15096 2.385707e-08 8.318974e-09 5.414195e-08 9.1102851e-09 -389.15096 0 817340 -389.15096 -389.15096 9.6836735e-08 9.4782561e-08 9.5884519e-08 9.9843126e-08 -389.15096 0 Loop time of 0.611338 on 1 procs for 1114 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143377996 -389.150961383 -389.150961383 Force two-norm initial, final = 0.985221 2.34661e-10 Force max component initial, final = 0.889361 1.18624e-10 Final line search alpha, max atom move = 1 1.18624e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 82.33 Neigh | 0.025083 | 0.025083 | 0.025083 | 0.0 | 4.10 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.46 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.14 Other | | 0.06084 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 817340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817340 -389.03085 -389.03085 345.08854 143.39717 68.767039 823.10141 -389.03085 0 817400 -389.0396 -389.0396 0.23716186 8.0050564 -6.6939752 -0.59959556 -389.0396 0 817500 -389.03984 -389.03984 -2.4776075 1.8607356 12.987364 -22.280922 -389.03984 0 817600 -389.03986 -389.03986 -0.2240811 -1.5886557 2.3268031 -1.4103907 -389.03986 0 817700 -389.03986 -389.03986 -0.033885708 -0.027246895 -0.048772726 -0.025637503 -389.03986 0 817763 -389.03986 -389.03986 0.0062010873 0.017086895 -0.0001601354 0.0016765027 -389.03986 0 Loop time of 0.249896 on 1 procs for 423 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 = -389.030847678 -389.039856259 -389.039856259 Force two-norm initial, final = 1.04881 2.27057e-05 Force max component initial, final = 0.978509 2.03311e-05 Final line search alpha, max atom move = 1 2.03311e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19171 | 0.19171 | 0.19171 | 0.0 | 76.72 Neigh | 0.024701 | 0.024701 | 0.024701 | 0.0 | 9.88 Comm | 0.0094168 | 0.0094168 | 0.0094168 | 0.0 | 3.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.13 Other | | 0.02369 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 86 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 : 817763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817763 -388.91856 -388.91856 436.48617 277.30449 144.61869 887.53534 -388.91856 0 817800 -388.9278 -388.9278 97.374971 23.73449 184.44068 83.949746 -388.9278 0 817900 -388.9283 -388.9283 -4.276552 -18.675419 9.7763039 -3.9305409 -388.9283 0 818000 -388.92837 -388.92837 0.12362841 -0.25523181 -0.05271915 0.6788362 -388.92837 0 818100 -388.92837 -388.92837 -0.58844765 0.69222165 -1.7600219 -0.69754272 -388.92837 0 818200 -388.92837 -388.92837 0.04266804 0.047846729 0.044934689 0.035222702 -388.92837 0 818235 -388.92837 -388.92837 0.0632211 0.053811397 0.039869447 0.095982456 -388.92837 0 Loop time of 0.273525 on 1 procs for 472 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 = -388.918559461 -388.928374005 -388.928374005 Force two-norm initial, final = 1.17149 0.000147194 Force max component initial, final = 1.05575 0.00011418 Final line search alpha, max atom move = 1 0.00011418 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21663 | 0.21663 | 0.21663 | 0.0 | 79.20 Neigh | 0.020281 | 0.020281 | 0.020281 | 0.0 | 7.41 Comm | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 3.61 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.12 Other | | 0.02634 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 818235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818235 -388.81485 -388.81485 512.14999 401.32815 215.11892 920.00289 -388.81485 0 818300 -388.82634 -388.82634 20.26163 -15.85984 44.375015 32.269714 -388.82634 0 818400 -388.82659 -388.82659 -16.575301 -21.366504 4.3801204 -32.739519 -388.82659 0 818500 -388.8266 -388.8266 -0.12623601 -0.15935147 -0.13396379 -0.085392765 -388.8266 0 818600 -388.8266 -388.8266 0.051727425 -0.019548401 -0.36034849 0.53507917 -388.8266 0 818700 -388.8266 -388.8266 -0.00033682149 -0.00073113328 -0.00054231536 0.00026298417 -388.8266 0 818800 -388.8266 -388.8266 -0.0016015127 -0.00087575216 -0.0023015033 -0.0016272825 -388.8266 0 818900 -388.8266 -388.8266 -6.447858e-06 -6.6246264e-06 -6.3423681e-06 -6.3765797e-06 -388.8266 0 819000 -388.8266 -388.8266 1.5630238e-06 1.7278208e-06 1.4353945e-06 1.5258562e-06 -388.8266 0 819100 -388.8266 -388.8266 7.3486434e-09 3.9281486e-08 -4.5294017e-08 2.8058461e-08 -388.8266 0 819131 -388.8266 -388.8266 4.3950404e-10 -7.5919646e-10 2.0867481e-09 -9.0394919e-12 -388.8266 0 Loop time of 0.501897 on 1 procs for 896 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 = -388.814853601 -388.826602667 -388.826602667 Force two-norm initial, final = 1.2715 7.91341e-12 Force max component initial, final = 1.09509 2.48572e-12 Final line search alpha, max atom move = 1 2.48572e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 81.95 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 4.47 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.48 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.13 Other | | 0.04992 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 819131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819131 -388.80819 -388.80819 9.3809287 -33.42135 -13.40546 74.969596 -388.80819 0 819200 -388.80836 -388.80836 -2.7118633 -8.7619331 1.3025125 -0.67616928 -388.80836 0 819300 -388.80836 -388.80836 0.12553562 0.036593065 0.21775154 0.12226227 -388.80836 0 819400 -388.80836 -388.80836 0.0039117103 0.0012705297 0.0050753271 0.0053892741 -388.80836 0 819500 -388.80836 -388.80836 0.0077714795 0.010701383 0.0053234262 0.0072896299 -388.80836 0 819600 -388.80836 -388.80836 4.9771698e-05 7.6887673e-05 4.0744085e-06 6.8353013e-05 -388.80836 0 819700 -388.80836 -388.80836 1.9524338e-07 -2.5892409e-06 2.4971762e-06 6.7779481e-07 -388.80836 0 819800 -388.80836 -388.80836 -1.3083435e-10 -3.9482992e-09 -5.0066411e-09 8.5624372e-09 -388.80836 0 819900 -388.80836 -388.80836 -5.4814471e-09 2.3170945e-10 -1.0291453e-08 -6.3845973e-09 -388.80836 0 819924 -388.80836 -388.80836 -2.6491762e-09 -1.313176e-09 -6.3904621e-09 -2.4389058e-10 -388.80836 0 Loop time of 0.430544 on 1 procs for 793 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 = -388.808189928 -388.808357253 -388.808357253 Force two-norm initial, final = 0.107317 9.68175e-12 Force max component initial, final = 0.0893147 7.61359e-12 Final line search alpha, max atom move = 1 7.61359e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36272 | 0.36272 | 0.36272 | 0.0 | 84.25 Neigh | 0.0086341 | 0.0086341 | 0.0086341 | 0.0 | 2.01 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.37 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.14 Other | | 0.04397 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819924 -388.70894 -388.70894 463.59717 346.49358 182.91577 861.38218 -388.70894 0 820000 -388.72102 -388.72102 10.511967 0.68902253 13.940268 16.90661 -388.72102 0 820100 -388.72132 -388.72132 -14.332869 -0.59427437 -25.664414 -16.739917 -388.72132 0 820200 -388.72134 -388.72134 -0.1405049 -0.93537747 -0.39741506 0.91127783 -388.72134 0 820300 -388.72134 -388.72134 -1.9587558 -2.0322484 -1.4629441 -2.3810748 -388.72134 0 820400 -388.72134 -388.72134 -0.19426557 -0.33694155 -0.044374635 -0.20148053 -388.72134 0 820500 -388.72134 -388.72134 -0.21011667 -0.40444775 -0.0096982969 -0.21620396 -388.72134 0 820600 -388.72134 -388.72134 -0.29682715 0.032067376 -0.49811053 -0.4244383 -388.72134 0 820700 -388.72134 -388.72134 -0.0045697063 -0.026624472 -0.00093714571 0.013852499 -388.72134 0 820800 -388.72134 -388.72134 0.00015259593 0.00016643732 0.00015985515 0.00013149532 -388.72134 0 820884 -388.72134 -388.72134 -8.7107539e-05 -9.3427541e-05 -8.2850154e-05 -8.5044921e-05 -388.72134 0 Loop time of 0.531049 on 1 procs for 960 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 = -388.708944201 -388.721342353 -388.721342353 Force two-norm initial, final = 1.17112 1.80554e-07 Force max component initial, final = 1.02626 1.11428e-07 Final line search alpha, max atom move = 1 1.11428e-07 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 81.92 Neigh | 0.024179 | 0.024179 | 0.024179 | 0.0 | 4.55 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 3.45 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.05266 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 820884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820884 -388.64552 -388.64552 420.58613 377.67155 177.32677 706.76008 -388.64552 0 820900 -388.65399 -388.65399 -151.17053 -154.092 -9.84763 -289.57196 -388.65399 0 821000 -388.65867 -388.65867 55.458258 93.756708 32.876133 39.741935 -388.65867 0 821100 -388.65944 -388.65944 7.1754382 5.7460046 10.250472 5.5298378 -388.65944 0 821200 -388.65945 -388.65945 2.4772598 4.1955402 5.174937 -1.9386979 -388.65945 0 821300 -388.65945 -388.65945 -0.076068477 0.058736884 -0.065259765 -0.22168255 -388.65945 0 821400 -388.65945 -388.65945 -0.18203099 -0.099542761 -0.25345973 -0.19309047 -388.65945 0 821500 -388.65945 -388.65945 -0.17661764 -0.25918342 -0.24278298 -0.027886504 -388.65945 0 821600 -388.65945 -388.65945 0.019281278 0.01291352 0.023453115 0.021477198 -388.65945 0 821700 -388.65945 -388.65945 0.011708379 -0.0012246738 0.015315895 0.021033917 -388.65945 0 821800 -388.65945 -388.65945 0.00032414105 0.00035308743 0.00032948351 0.0002898522 -388.65945 0 821900 -388.65945 -388.65945 3.5409064e-05 3.4633058e-05 3.5571442e-05 3.6022693e-05 -388.65945 0 821908 -388.65945 -388.65945 -6.6114831e-06 -6.7407864e-06 -7.1218794e-06 -5.9717834e-06 -388.65945 0 Loop time of 0.57292 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645516239 -388.659451252 -388.659451252 Force two-norm initial, final = 1.01474 1.60082e-08 Force max component initial, final = 0.842902 8.50777e-09 Final line search alpha, max atom move = 1 8.50777e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46211 | 0.46211 | 0.46211 | 0.0 | 80.66 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 5.88 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 3.53 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.13 Other | | 0.05605 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821908 -388.61241 -388.61241 273.57464 322.74262 84.218401 413.7629 -388.61241 0 822000 -388.62245 -388.62245 -64.925889 -54.256748 -108.79049 -31.730433 -388.62245 0 822100 -388.62275 -388.62275 -11.948939 -11.361246 -12.733931 -11.75164 -388.62275 0 822200 -388.62275 -388.62275 3.6403118 2.9032099 5.0288703 2.9888551 -388.62275 0 822300 -388.62275 -388.62275 -0.2493758 -0.012785327 -0.4694422 -0.26589986 -388.62275 0 822400 -388.62275 -388.62275 -0.18411426 -0.1604126 0.20460112 -0.5965313 -388.62275 0 822500 -388.62275 -388.62275 -0.11244391 -0.13457324 -0.043071847 -0.15968663 -388.62275 0 822600 -388.62275 -388.62275 0.10684183 0.03236266 0.0083634978 0.27979933 -388.62275 0 822700 -388.62275 -388.62275 -0.03762909 -0.050417371 -0.035830773 -0.026639125 -388.62275 0 822800 -388.62275 -388.62275 0.00089116751 0.00070212419 0.00094468681 0.0010266915 -388.62275 0 822900 -388.62275 -388.62275 -2.3083092e-06 6.4182118e-06 -2.3618596e-06 -1.098128e-05 -388.62275 0 823000 -388.62275 -388.62275 -2.6005666e-06 -2.6932312e-06 -4.0706167e-06 -1.0378519e-06 -388.62275 0 823049 -388.62275 -388.62275 2.1381314e-08 2.5570077e-08 1.9645634e-08 1.8928233e-08 -388.62275 0 Loop time of 0.627687 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612407636 -388.622754695 -388.622754695 Force two-norm initial, final = 0.663556 4.92104e-11 Force max component initial, final = 0.494169 3.0576e-11 Final line search alpha, max atom move = 1 3.0576e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51376 | 0.51376 | 0.51376 | 0.0 | 81.85 Neigh | 0.028471 | 0.028471 | 0.028471 | 0.0 | 4.54 Comm | 0.021992 | 0.021992 | 0.021992 | 0.0 | 3.50 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.14 Other | | 0.06248 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823049 -388.59751 -388.59751 339.56292 394.96616 106.88437 516.83823 -388.59751 0 823100 -388.61057 -388.61057 -207.20933 -74.11172 -224.04437 -323.47189 -388.61057 0 823200 -388.61554 -388.61554 39.556174 54.501239 4.4625477 59.704735 -388.61554 0 823300 -388.61572 -388.61572 8.3189753 11.846108 3.2549356 9.8558828 -388.61572 0 823400 -388.61574 -388.61574 -0.70370963 -1.9674039 0.49328103 -0.63700604 -388.61574 0 823500 -388.61574 -388.61574 -0.60946055 -1.4947307 -0.7358227 0.40217175 -388.61574 0 823600 -388.61574 -388.61574 -0.45107782 -0.56232063 -0.53607244 -0.25484039 -388.61574 0 823700 -388.61574 -388.61574 -0.49330435 -0.60479152 -0.29222766 -0.58289386 -388.61574 0 823800 -388.61574 -388.61574 -0.20705582 -0.22717966 -0.20169249 -0.19229532 -388.61574 0 823900 -388.61574 -388.61574 0.052825395 0.03835275 0.13814253 -0.018019098 -388.61574 0 824000 -388.61574 -388.61574 0.09199805 0.1380602 -0.097070354 0.23500431 -388.61574 0 824100 -388.61574 -388.61574 0.042895364 0.036348877 0.053606253 0.038730961 -388.61574 0 824200 -388.61574 -388.61574 0.00051425257 -0.014096267 0.0014950077 0.014144017 -388.61574 0 824300 -388.61574 -388.61574 0.00017112673 0.00018684188 2.3904183e-05 0.00030263414 -388.61574 0 824400 -388.61574 -388.61574 6.6303158e-07 -5.600547e-07 1.0055116e-06 1.5436378e-06 -388.61574 0 824442 -388.61574 -388.61574 2.1723933e-08 6.5113479e-08 2.2938823e-08 -2.2880502e-08 -388.61574 0 Loop time of 0.789948 on 1 procs for 1393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597514061 -388.6157416 -388.6157416 Force two-norm initial, final = 0.807682 1.18611e-10 Force max component initial, final = 0.618041 7.80562e-11 Final line search alpha, max atom move = 1 7.80562e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63149 | 0.63149 | 0.63149 | 0.0 | 79.94 Neigh | 0.052661 | 0.052661 | 0.052661 | 0.0 | 6.67 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 3.54 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.13 Other | | 0.07666 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824442 -388.63231 -388.63231 327.11167 374.77318 178.97831 427.58353 -388.63231 0 824500 -388.63623 -388.63623 17.919234 37.822493 1.955836 13.979373 -388.63623 0 824600 -388.63647 -388.63647 -0.93185287 -2.1394839 -0.89141676 0.23534201 -388.63647 0 824700 -388.63648 -388.63648 -2.5658388 -1.5293697 -2.6762827 -3.4918639 -388.63648 0 824800 -388.63648 -388.63648 -3.6921712 -2.8562354 -3.4546028 -4.7656754 -388.63648 0 824900 -388.63648 -388.63648 0.079090254 0.017033304 0.094566353 0.12567111 -388.63648 0 825000 -388.63648 -388.63648 0.00016044173 -0.0011333633 -0.0006954927 0.0023101812 -388.63648 0 825100 -388.63648 -388.63648 1.6178309e-05 2.4094442e-05 3.4840164e-05 -1.039968e-05 -388.63648 0 825104 -388.63648 -388.63648 9.765885e-05 0.00012329259 8.0240612e-05 8.9443353e-05 -388.63648 0 Loop time of 0.375116 on 1 procs for 662 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 = -388.632314996 -388.636476875 -388.636476875 Force two-norm initial, final = 0.724902 2.0863e-07 Force max component initial, final = 0.512701 1.47921e-07 Final line search alpha, max atom move = 1 1.47921e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29814 | 0.29814 | 0.29814 | 0.0 | 79.48 Neigh | 0.026635 | 0.026635 | 0.026635 | 0.0 | 7.10 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 3.61 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03626 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 825104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825104 -388.65163 -388.65163 133.49978 157.62703 42.853963 200.01836 -388.65163 0 825200 -388.65239 -388.65239 -2.4818952 -5.298511 0.069944526 -2.2171191 -388.65239 0 825300 -388.65241 -388.65241 0.35184538 0.42420677 0.62889812 0.0024312489 -388.65241 0 825400 -388.65241 -388.65241 0.16675565 0.17636535 0.098905792 0.22499581 -388.65241 0 825500 -388.65241 -388.65241 0.10017441 0.16260085 0.085158269 0.0527641 -388.65241 0 825600 -388.65241 -388.65241 0.00035238424 0.00064237778 -0.00036718705 0.000781962 -388.65241 0 825700 -388.65241 -388.65241 6.0114635e-06 1.0682978e-05 -3.8789287e-06 1.1230342e-05 -388.65241 0 825800 -388.65241 -388.65241 -8.1176514e-09 2.5526486e-07 -8.862186e-08 -1.9099595e-07 -388.65241 0 825900 -388.65241 -388.65241 4.3441245e-09 1.8172771e-09 6.0102865e-09 5.20481e-09 -388.65241 0 825997 -388.65241 -388.65241 5.2376892e-09 3.8944837e-09 3.1718278e-09 8.6467561e-09 -388.65241 0 Loop time of 0.492433 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651631892 -388.65241228 -388.65241228 Force two-norm initial, final = 0.314677 1.22037e-11 Force max component initial, final = 0.240039 1.03777e-11 Final line search alpha, max atom move = 1 1.03777e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4032 | 0.4032 | 0.4032 | 0.0 | 81.88 Neigh | 0.021458 | 0.021458 | 0.021458 | 0.0 | 4.36 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 3.50 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.04977 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 73 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 : 825997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825997 -388.65847 -388.65847 52.041664 62.289804 17.145101 76.690087 -388.65847 0 826000 -388.65848 -388.65848 26.081862 25.892339 26.906904 25.446344 -388.65848 0 826100 -388.65858 -388.65858 0.85696458 0.74520341 0.86963372 0.95605663 -388.65858 0 826200 -388.65858 -388.65858 0.10199336 0.065744538 0.069934031 0.17030151 -388.65858 0 826300 -388.65858 -388.65858 -0.024594809 -0.0010771492 0.022197334 -0.094904612 -388.65858 0 826400 -388.65858 -388.65858 -0.052459377 -0.057389758 -0.057975897 -0.042012476 -388.65858 0 826500 -388.65858 -388.65858 -0.00053559842 -0.00099141147 -0.00037436572 -0.00024101807 -388.65858 0 826600 -388.65858 -388.65858 1.9463961e-05 0.00051503848 -0.00056374331 0.00010709671 -388.65858 0 826700 -388.65858 -388.65858 -1.2520831e-06 -2.1175668e-06 -1.3488314e-06 -2.8985109e-07 -388.65858 0 826800 -388.65858 -388.65858 7.0064049e-07 1.2581692e-06 3.7001394e-07 4.7373837e-07 -388.65858 0 826825 -388.65858 -388.65858 -2.5779976e-07 -2.8439236e-07 -2.0169206e-07 -2.8731485e-07 -388.65858 0 Loop time of 0.445179 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658473906 -388.658580823 -388.658580823 Force two-norm initial, final = 0.122139 5.65361e-10 Force max component initial, final = 0.092066 3.44931e-10 Final line search alpha, max atom move = 1 3.44931e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37387 | 0.37387 | 0.37387 | 0.0 | 83.98 Neigh | 0.0093825 | 0.0093825 | 0.0093825 | 0.0 | 2.11 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 3.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.04597 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 826825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826825 -388.65312 -388.65312 -43.835782 -53.076443 -14.288923 -64.14198 -388.65312 0 826900 -388.6532 -388.6532 -0.010088457 -0.090500205 0.042902342 0.017332491 -388.6532 0 827000 -388.6532 -388.6532 0.0024800191 0.11562436 -0.075259911 -0.032924395 -388.6532 0 827100 -388.6532 -388.6532 0.011663436 0.00089322545 0.029897424 0.0041996596 -388.6532 0 827200 -388.6532 -388.6532 0.0017375582 0.001928013 0.0017368673 0.0015477941 -388.6532 0 827300 -388.6532 -388.6532 1.3922891e-07 -3.9950884e-06 1.7265159e-07 4.2401236e-06 -388.6532 0 827400 -388.6532 -388.6532 8.8486154e-10 6.7101811e-10 3.2483856e-09 -1.2648191e-09 -388.6532 0 Loop time of 0.310155 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 = -388.653122619 -388.653200431 -388.653200431 Force two-norm initial, final = 0.102866 9.9837e-12 Force max component initial, final = 0.0770116 3.89967e-12 Final line search alpha, max atom move = 1 3.89967e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26009 | 0.26009 | 0.26009 | 0.0 | 83.86 Neigh | 0.0071211 | 0.0071211 | 0.0071211 | 0.0 | 2.30 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 3.44 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.13 Other | | 0.0318 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 827400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827400 -388.63719 -388.63719 -122.13339 -147.75451 -38.605383 -180.04027 -388.63719 0 827500 -388.63785 -388.63785 -3.6629973 -4.3063118 -6.292752 -0.38992811 -388.63785 0 827600 -388.63785 -388.63785 -0.029202613 -0.030718655 0.016072064 -0.072961249 -388.63785 0 827700 -388.63785 -388.63785 0.48225936 0.55385285 0.22748362 0.66544161 -388.63785 0 827800 -388.63785 -388.63785 -0.030188124 -0.024690813 -0.028937026 -0.036936533 -388.63785 0 827845 -388.63785 -388.63785 -0.0001856374 -0.00059141921 -0.0035069022 0.0035414092 -388.63785 0 Loop time of 0.252373 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63718914 -388.637852664 -388.637852664 Force two-norm initial, final = 0.287525 1.05991e-05 Force max component initial, final = 0.216141 4.25118e-06 Final line search alpha, max atom move = 1 4.25118e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20185 | 0.20185 | 0.20185 | 0.0 | 79.98 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 6.60 Comm | 0.009006 | 0.009006 | 0.009006 | 0.0 | 3.57 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.14 Other | | 0.02446 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 827845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827845 -388.61427 -388.61427 -224.38255 -240.91164 -115.98253 -316.25349 -388.61427 0 827900 -388.6168 -388.6168 -3.9484438 -1.3270516 0.84035271 -11.358633 -388.6168 0 828000 -388.61698 -388.61698 0.19688531 0.14634003 0.421583 0.022732897 -388.61698 0 828100 -388.61699 -388.61699 -0.2145953 -0.96026341 0.63971069 -0.32323319 -388.61699 0 828200 -388.61699 -388.61699 0.0019670326 -0.012431674 -0.038300056 0.056632828 -388.61699 0 828300 -388.61699 -388.61699 0.000111204 8.4754102e-05 -0.00031340494 0.00056226283 -388.61699 0 828400 -388.61699 -388.61699 0.0002948944 0.00040141853 0.00073068808 -0.00024742342 -388.61699 0 828500 -388.61699 -388.61699 9.2546683e-08 8.2759042e-07 -3.2715562e-08 -5.1723481e-07 -388.61699 0 828600 -388.61699 -388.61699 4.1786328e-07 -3.016585e-08 2.4802206e-07 1.0357336e-06 -388.61699 0 828681 -388.61699 -388.61699 2.8920117e-09 4.0694925e-09 2.0433918e-09 2.5631507e-09 -388.61699 0 Loop time of 0.462071 on 1 procs for 836 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 = -388.614265393 -388.616987078 -388.616987078 Force two-norm initial, final = 0.50449 1.22835e-11 Force max component initial, final = 0.379543 4.88125e-12 Final line search alpha, max atom move = 1 4.88125e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37802 | 0.37802 | 0.37802 | 0.0 | 81.81 Neigh | 0.021688 | 0.021688 | 0.021688 | 0.0 | 4.69 Comm | 0.016067 | 0.016067 | 0.016067 | 0.0 | 3.48 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04559 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 828681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828681 -388.59945 -388.59945 -429.2985 -545.10234 -169.52547 -573.26768 -388.59945 0 828700 -388.60819 -388.60819 25.202914 72.785993 15.184494 -12.361744 -388.60819 0 828800 -388.61854 -388.61854 -42.894492 -10.891659 0.027743231 -117.81956 -388.61854 0 828900 -388.62031 -388.62031 -28.63537 -10.108012 -46.359378 -29.438718 -388.62031 0 829000 -388.62053 -388.62053 -0.44176536 0.42403282 -1.3205228 -0.42880613 -388.62053 0 829100 -388.62054 -388.62054 0.15463528 0.33273253 0.092797364 0.038375935 -388.62054 0 829200 -388.62054 -388.62054 0.34947155 0.58257613 0.24281988 0.22301865 -388.62054 0 829300 -388.62054 -388.62054 0.18127952 0.24843216 0.15407934 0.14132706 -388.62054 0 829400 -388.62054 -388.62054 -0.2066372 -0.22269659 -0.23749392 -0.15972109 -388.62054 0 829500 -388.62054 -388.62054 -0.35422041 -0.6083277 -0.47132256 0.016989016 -388.62054 0 829600 -388.62054 -388.62054 -0.031863936 -0.082129279 -0.038746595 0.025284065 -388.62054 0 829700 -388.62054 -388.62054 -0.032882166 0.030305105 0.021518066 -0.15046967 -388.62054 0 829800 -388.62054 -388.62054 0.0035848663 -0.12728851 -0.041658227 0.17970134 -388.62054 0 829900 -388.62054 -388.62054 -1.7842951e-05 -0.00033214305 0.00028474122 -6.1270246e-06 -388.62054 0 830000 -388.62054 -388.62054 -4.7583811e-07 -3.0200243e-06 5.3269465e-07 1.0598153e-06 -388.62054 0 830097 -388.62054 -388.62054 7.5403613e-07 8.283332e-07 6.8149605e-07 7.5227912e-07 -388.62054 0 Loop time of 0.804853 on 1 procs for 1416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599448706 -388.620541843 -388.620541843 Force two-norm initial, final = 0.98254 1.57501e-09 Force max component initial, final = 0.687453 9.90635e-10 Final line search alpha, max atom move = 1 9.90635e-10 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 79.34 Neigh | 0.058305 | 0.058305 | 0.058305 | 0.0 | 7.24 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 3.60 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.13 Other | | 0.07783 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 204 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830097 -388.6454 -388.6454 -380.64215 -352.26833 -116.53042 -673.12768 -388.6454 0 830100 -388.64582 -388.64582 234.5128 222.0114 96.317472 385.20952 -388.64582 0 830200 -388.65804 -388.65804 5.3791589 5.3515145 9.2555534 1.530409 -388.65804 0 830300 -388.65814 -388.65814 -0.53594921 -0.49826762 -5.8458396 4.7362596 -388.65814 0 830400 -388.65814 -388.65814 0.59003434 0.32022682 0.46508738 0.98478882 -388.65814 0 830500 -388.65814 -388.65814 -0.2971221 -0.20372295 -0.36941363 -0.31822972 -388.65814 0 830600 -388.65814 -388.65814 -0.30825649 -0.35565737 -0.2826569 -0.28645521 -388.65814 0 830700 -388.65814 -388.65814 -0.15347773 -0.14819767 -0.16490221 -0.14733332 -388.65814 0 830800 -388.65814 -388.65814 -0.043958852 0.39447114 -0.51293614 -0.013411547 -388.65814 0 830900 -388.65814 -388.65814 -0.0050828273 0.050764146 -0.13110943 0.065096805 -388.65814 0 831000 -388.65814 -388.65814 -0.00067147399 -0.0083137449 0.012989574 -0.0066902509 -388.65814 0 831100 -388.65814 -388.65814 0.016408372 0.015300471 0.01720839 0.016716256 -388.65814 0 831200 -388.65814 -388.65814 0.0043245786 0.0030878659 0.0057166048 0.0041692651 -388.65814 0 831300 -388.65814 -388.65814 -1.2078765e-06 2.3852719e-05 -4.4174232e-05 1.6697884e-05 -388.65814 0 831400 -388.65814 -388.65814 -4.4697108e-06 -5.0613908e-06 -3.5909583e-06 -4.7567833e-06 -388.65814 0 831500 -388.65814 -388.65814 3.9101419e-07 3.571099e-07 4.5801251e-07 3.5792016e-07 -388.65814 0 831593 -388.65814 -388.65814 4.3806167e-10 -7.512285e-09 3.5241765e-09 5.3022936e-09 -388.65814 0 Loop time of 0.818764 on 1 procs for 1496 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 = -388.645398307 -388.65814466 -388.65814466 Force two-norm initial, final = 0.939694 1.37664e-11 Force max component initial, final = 0.804922 8.97231e-12 Final line search alpha, max atom move = 1 8.97231e-12 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67547 | 0.67547 | 0.67547 | 0.0 | 82.50 Neigh | 0.031595 | 0.031595 | 0.031595 | 0.0 | 3.86 Comm | 0.028413 | 0.028413 | 0.028413 | 0.0 | 3.47 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.14 Other | | 0.082 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831593 -388.70557 -388.70557 -412.62156 -373.92754 -112.73025 -751.20687 -388.70557 0 831600 -388.71201 -388.71201 -79.322153 -78.088978 -66.377573 -93.499907 -388.71201 0 831700 -388.71843 -388.71843 -1.0417723 -5.7258117 7.4707623 -4.8702676 -388.71843 0 831800 -388.71875 -388.71875 -5.1374116 -2.1205546 -9.3859998 -3.9056805 -388.71875 0 831900 -388.71876 -388.71876 -0.81597149 -0.71079308 -0.94454011 -0.79258129 -388.71876 0 832000 -388.71876 -388.71876 -0.36582775 -0.57503312 -0.6262786 0.10382846 -388.71876 0 832100 -388.71876 -388.71876 -0.0087465168 0.065328041 -0.030738886 -0.060828706 -388.71876 0 832119 -388.71876 -388.71876 0.028905371 0.034492953 0.022434956 0.029788203 -388.71876 0 Loop time of 0.313331 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705568235 -388.718760526 -388.718760526 Force two-norm initial, final = 1.03738 6.92299e-05 Force max component initial, final = 0.89722 4.11471e-05 Final line search alpha, max atom move = 1 4.11471e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2379 | 0.2379 | 0.2379 | 0.0 | 75.93 Neigh | 0.034405 | 0.034405 | 0.034405 | 0.0 | 10.98 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.72 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.12 Other | | 0.02893 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832119 -388.79208 -388.79208 -375.09033 -335.4933 -214.85721 -574.92046 -388.79208 0 832200 -388.80296 -388.80296 3.6792007 10.186704 -2.776243 3.6271412 -388.80296 0 832300 -388.80333 -388.80333 -12.02398 0.91973498 -1.2421563 -35.749518 -388.80333 0 832400 -388.80335 -388.80335 -1.0533776 -0.85440894 -0.72839063 -1.5773334 -388.80335 0 832500 -388.80336 -388.80336 0.53677987 0.63056723 0.45967083 0.52010155 -388.80336 0 832600 -388.80336 -388.80336 -0.052250353 -0.068293619 -0.04046743 -0.04799001 -388.80336 0 832700 -388.80336 -388.80336 -0.00029304526 -6.7870943e-05 -0.00052272371 -0.00028854113 -388.80336 0 832744 -388.80336 -388.80336 -5.2782549e-06 4.0698579e-05 1.339382e-05 -6.9927163e-05 -388.80336 0 Loop time of 0.374966 on 1 procs for 625 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 = -388.792077351 -388.803355824 -388.803355824 Force two-norm initial, final = 0.869738 1.47985e-07 Force max component initial, final = 0.68584 8.3414e-08 Final line search alpha, max atom move = 1 8.3414e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2862 | 0.2862 | 0.2862 | 0.0 | 76.33 Neigh | 0.039358 | 0.039358 | 0.039358 | 0.0 | 10.50 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 3.73 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.11 Other | | 0.03493 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832744 -388.89393 -388.89393 -315.46353 -220.33958 -165.94972 -560.10128 -388.89393 0 832800 -388.9047 -388.9047 -26.599344 -5.8841161 -38.912482 -35.001433 -388.9047 0 832900 -388.9058 -388.9058 -5.9471023 -15.713325 -4.7909186 2.6629369 -388.9058 0 833000 -388.90582 -388.90582 -0.41292175 -0.32280998 -0.37071588 -0.54523937 -388.90582 0 833100 -388.90582 -388.90582 1.3353217 1.5927336 1.0655462 1.3476854 -388.90582 0 833200 -388.90582 -388.90582 0.83178859 0.26470469 1.1795755 1.0510856 -388.90582 0 833300 -388.90582 -388.90582 0.092004822 0.05870557 0.17957884 0.037730058 -388.90582 0 833400 -388.90582 -388.90582 0.0058543813 0.0036564951 0.011584632 0.0023220163 -388.90582 0 833500 -388.90582 -388.90582 -0.0010715558 0.012837565 -0.029692102 0.013639869 -388.90582 0 833600 -388.90582 -388.90582 -3.9671093e-05 0.0012913441 -0.00085287911 -0.00055747823 -388.90582 0 833605 -388.90582 -388.90582 -4.9802332e-05 -5.623147e-05 -5.3127915e-05 -4.0047613e-05 -388.90582 0 Loop time of 0.511884 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893931386 -388.905817295 -388.905817295 Force two-norm initial, final = 0.788684 1.96193e-07 Force max component initial, final = 0.667471 6.6929e-08 Final line search alpha, max atom move = 1 6.6929e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39735 | 0.39735 | 0.39735 | 0.0 | 77.62 Neigh | 0.046739 | 0.046739 | 0.046739 | 0.0 | 9.13 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 3.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.04824 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833605 -389.01833 -389.01833 -450.17571 -301.51022 -156.89619 -892.12071 -389.01833 0 833700 -389.0321 -389.0321 12.002963 11.375672 12.367021 12.266195 -389.0321 0 833800 -389.03226 -389.03226 2.2418491 12.414577 -9.6035279 3.914498 -389.03226 0 833900 -389.03227 -389.03227 -1.0435068 -3.4806661 -0.29036855 0.64051418 -389.03227 0 834000 -389.03228 -389.03228 0.26869592 0.6871042 -0.15418105 0.2731646 -389.03228 0 834100 -389.03228 -389.03228 0.1758039 0.15394172 0.026834788 0.3466352 -389.03228 0 834200 -389.03228 -389.03228 0.042352972 0.06737758 0.045448486 0.014232851 -389.03228 0 834300 -389.03228 -389.03228 0.0059907261 0.017082317 0.0074830405 -0.0065931795 -389.03228 0 834400 -389.03228 -389.03228 -0.0030032259 -0.0032588199 -0.003193172 -0.0025576857 -389.03228 0 834500 -389.03228 -389.03228 -3.7384961e-05 -1.5211444e-05 -1.0367489e-05 -8.6575951e-05 -389.03228 0 834600 -389.03228 -389.03228 3.2994633e-07 5.0120141e-06 -6.2823444e-08 -3.9593516e-06 -389.03228 0 834700 -389.03228 -389.03228 -1.0850384e-08 6.1405307e-08 -3.9017928e-08 -5.4938532e-08 -389.03228 0 834718 -389.03228 -389.03228 6.3270762e-09 -5.1911126e-10 7.0809329e-10 1.8792247e-08 -389.03228 0 Loop time of 0.643203 on 1 procs for 1113 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 = -389.018333241 -389.032278916 -389.032278916 Force two-norm initial, final = 1.17907 3.11123e-11 Force max component initial, final = 1.06195 2.23736e-11 Final line search alpha, max atom move = 1 2.23736e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51911 | 0.51911 | 0.51911 | 0.0 | 80.71 Neigh | 0.038949 | 0.038949 | 0.038949 | 0.0 | 6.06 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 3.48 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.06178 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 133 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 : 834718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834718 -389.15675 -389.15675 -312.55765 -113.78439 -63.478524 -760.41005 -389.15675 0 834800 -389.16602 -389.16602 11.381835 10.417926 17.421865 6.305714 -389.16602 0 834900 -389.16611 -389.16611 -1.5155714 -4.6394542 7.2644763 -7.1717363 -389.16611 0 835000 -389.16611 -389.16611 -0.24626147 -0.15580355 -0.3657969 -0.21718396 -389.16611 0 835100 -389.16611 -389.16611 -0.01820967 -0.13034756 0.01288075 0.0628378 -389.16611 0 835200 -389.16611 -389.16611 -0.088290263 -0.083318857 -0.10132951 -0.080222421 -389.16611 0 835287 -389.16611 -389.16611 0.012195535 0.018604303 0.002719446 0.015262857 -389.16611 0 Loop time of 0.34266 on 1 procs for 569 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 = -389.156753374 -389.166107644 -389.166107644 Force two-norm initial, final = 0.965624 3.83105e-05 Force max component initial, final = 0.904277 2.21061e-05 Final line search alpha, max atom move = 1 2.21061e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26587 | 0.26587 | 0.26587 | 0.0 | 77.59 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 9.48 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 3.61 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.12 Other | | 0.03146 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835287 -389.28924 -389.28924 -297.0362 -135.99762 -83.672996 -671.43797 -389.28924 0 835300 -389.29579 -389.29579 52.218091 53.282316 37.737083 65.634873 -389.29579 0 835400 -389.29709 -389.29709 -5.7269176 2.0340778 -16.111715 -3.1031156 -389.29709 0 835500 -389.29713 -389.29713 -1.892331 -2.579794 -3.367521 0.27032206 -389.29713 0 835600 -389.29714 -389.29714 -3.0811242 -4.4361801 0.16155359 -4.968746 -389.29714 0 835700 -389.29714 -389.29714 1.7600314 1.1702343 4.2304253 -0.12056553 -389.29714 0 835800 -389.29714 -389.29714 0.10883568 -0.0086973895 0.023683158 0.31152127 -389.29714 0 835900 -389.29714 -389.29714 0.0098131405 0.016654018 -0.00853081 0.021316214 -389.29714 0 836000 -389.29714 -389.29714 -0.0015971602 -0.0027715905 0.0081992927 -0.010219183 -389.29714 0 836100 -389.29714 -389.29714 0.00056266239 -0.0030807256 0.001987218 0.0027814947 -389.29714 0 836200 -389.29714 -389.29714 9.3192213e-05 0.00012555669 7.7719379e-05 7.6300573e-05 -389.29714 0 836300 -389.29714 -389.29714 6.3403723e-08 -2.6335048e-06 4.35266e-06 -1.528944e-06 -389.29714 0 836400 -389.29714 -389.29714 -1.163699e-08 -2.9215917e-07 2.8259996e-08 2.289882e-07 -389.29714 0 836433 -389.29714 -389.29714 -1.4464805e-09 1.0902901e-08 6.5824499e-09 -2.1824792e-08 -389.29714 0 Loop time of 0.644587 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289236281 -389.297142148 -389.297142148 Force two-norm initial, final = 0.870642 3.45204e-11 Force max component initial, final = 0.797993 2.59424e-11 Final line search alpha, max atom move = 1 2.59424e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53274 | 0.53274 | 0.53274 | 0.0 | 82.65 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 4.10 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 3.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.13 Other | | 0.0626 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 836433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836433 -389.41137 -389.41137 -186.56397 -9.1615962 -22.792925 -527.73739 -389.41137 0 836500 -389.41661 -389.41661 -19.460599 -86.35196 -31.107828 59.077991 -389.41661 0 836600 -389.41668 -389.41668 -0.06627023 -0.42118488 0.48747272 -0.26509852 -389.41668 0 836700 -389.41669 -389.41669 -1.5209387 -1.8254793 -0.58146855 -2.1558684 -389.41669 0 836800 -389.41669 -389.41669 -0.13412123 -0.20257148 -0.018519246 -0.18127296 -389.41669 0 836900 -389.41669 -389.41669 0.0091909335 0.0086752039 0.016984209 0.0019133871 -389.41669 0 837000 -389.41669 -389.41669 0.00049880952 0.00061548862 0.00048943428 0.00039150566 -389.41669 0 837100 -389.41669 -389.41669 2.4123396e-06 -3.9506654e-06 6.5494756e-06 4.6382086e-06 -389.41669 0 837200 -389.41669 -389.41669 4.9922471e-08 4.6180798e-08 5.0407041e-08 5.3179573e-08 -389.41669 0 837300 -389.41669 -389.41669 4.8370295e-09 2.7787297e-10 5.5099229e-10 1.3682223e-08 -389.41669 0 837348 -389.41669 -389.41669 2.7189316e-10 5.2392096e-10 6.0763886e-10 -3.1588035e-10 -389.41669 0 Loop time of 0.523319 on 1 procs for 915 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 = -389.411370177 -389.416685593 -389.416685593 Force two-norm initial, final = 0.67421 2.23402e-12 Force max component initial, final = 0.626879 7.21547e-13 Final line search alpha, max atom move = 1 7.21547e-13 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4268 | 0.4268 | 0.4268 | 0.0 | 81.56 Neigh | 0.027587 | 0.027587 | 0.027587 | 0.0 | 5.27 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.43 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.05019 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837348 -389.51102 -389.51102 -77.121987 96.090028 30.203541 -357.65953 -389.51102 0 837400 -389.51359 -389.51359 0.6138211 -12.454665 5.5557507 8.7403776 -389.51359 0 837500 -389.51364 -389.51364 -3.2529219 -0.83363983 -6.6681372 -2.2569886 -389.51364 0 837600 -389.51364 -389.51364 0.13878378 0.13237822 0.14824046 0.13573267 -389.51364 0 837700 -389.51364 -389.51364 0.011945818 -0.047666787 -0.00062073 0.084124971 -389.51364 0 837800 -389.51364 -389.51364 0.0011655326 0.0044745035 -0.00092687723 -5.1028474e-05 -389.51364 0 837900 -389.51364 -389.51364 -0.00083771803 -0.0010427328 -0.0008160336 -0.00065438772 -389.51364 0 838000 -389.51364 -389.51364 -2.1350482e-06 0.00010693446 1.4440162e-06 -0.00011478362 -389.51364 0 838100 -389.51364 -389.51364 -2.539425e-08 8.4202992e-08 2.5324843e-07 -4.1363417e-07 -389.51364 0 838200 -389.51364 -389.51364 -3.034201e-08 -4.7637652e-08 -3.6352927e-08 -7.0354516e-09 -389.51364 0 838262 -389.51364 -389.51364 -7.7723466e-09 -1.1396876e-08 -8.6167363e-09 -3.303428e-09 -389.51364 0 Loop time of 0.513676 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511018707 -389.513640234 -389.513640234 Force two-norm initial, final = 0.476316 2.44729e-11 Force max component initial, final = 0.424707 1.35276e-11 Final line search alpha, max atom move = 1 1.35276e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42623 | 0.42623 | 0.42623 | 0.0 | 82.98 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 3.78 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.36 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.05004 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 838262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838262 -389.5785 -389.5785 -72.626191 69.124501 56.665425 -343.6685 -389.5785 0 838300 -389.57989 -389.57989 13.12687 24.869387 15.204658 -0.69343435 -389.57989 0 838400 -389.57998 -389.57998 -6.7761372 0.04206081 -12.145437 -8.2250356 -389.57998 0 838500 -389.57998 -389.57998 -0.74250276 -0.94672784 -1.5939956 0.31321515 -389.57998 0 838600 -389.57998 -389.57998 -0.35898914 0.083062858 -0.72279666 -0.43723363 -389.57998 0 838700 -389.57998 -389.57998 0.39018118 0.57414758 0.52499174 0.07140422 -389.57998 0 838800 -389.57998 -389.57998 0.039494907 -0.018289816 -0.069624259 0.2063988 -389.57998 0 838900 -389.57998 -389.57998 0.0036600206 0.011241829 0.0043166277 -0.004578395 -389.57998 0 839000 -389.57998 -389.57998 0.0002231203 -0.0029354416 -0.0011636011 0.0047684036 -389.57998 0 839100 -389.57998 -389.57998 1.6093313e-08 4.3748734e-07 1.9576547e-07 -5.8497287e-07 -389.57998 0 839200 -389.57998 -389.57998 2.0634329e-08 1.3608938e-07 -1.2062985e-07 4.6443457e-08 -389.57998 0 839253 -389.57998 -389.57998 3.5770591e-10 2.2902019e-09 2.5205215e-09 -3.7376057e-09 -389.57998 0 Loop time of 0.556744 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578500638 -389.579981866 -389.579981866 Force two-norm initial, final = 0.437249 7.4388e-12 Force max component initial, final = 0.408037 4.43898e-12 Final line search alpha, max atom move = 1 4.43898e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46067 | 0.46067 | 0.46067 | 0.0 | 82.74 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 4.00 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 3.37 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.13 Other | | 0.05413 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 78 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 : 839253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839253 -389.61356 -389.61356 -29.499196 12.769077 71.658534 -172.9252 -389.61356 0 839300 -389.61385 -389.61385 0.40165403 0.85610894 0.00040212104 0.34845101 -389.61385 0 839400 -389.61386 -389.61386 1.204104 1.6630471 1.0839383 0.86532668 -389.61386 0 839500 -389.61386 -389.61386 0.0095896851 0.021273902 -0.016917717 0.02441287 -389.61386 0 839600 -389.61386 -389.61386 0.00010008112 -0.00060298799 0.00059788388 0.00030534748 -389.61386 0 839700 -389.61386 -389.61386 -4.0335134e-08 8.4651707e-07 1.1819746e-06 -2.1494971e-06 -389.61386 0 839800 -389.61386 -389.61386 -3.3937087e-08 -2.2299492e-08 -3.9976653e-08 -3.9535115e-08 -389.61386 0 839868 -389.61386 -389.61386 1.2797841e-09 -1.1792763e-11 2.4802503e-09 1.3708948e-09 -389.61386 0 Loop time of 0.339986 on 1 procs for 615 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613564306 -389.613863613 -389.613863613 Force two-norm initial, final = 0.227199 4.2751e-12 Force max component initial, final = 0.205291 2.94398e-12 Final line search alpha, max atom move = 1 2.94398e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28685 | 0.28685 | 0.28685 | 0.0 | 84.37 Neigh | 0.0071299 | 0.0071299 | 0.0071299 | 0.0 | 2.10 Comm | 0.011346 | 0.011346 | 0.011346 | 0.0 | 3.34 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.15 Other | | 0.0341 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 839868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839868 -389.62074 -389.62074 11.256901 -23.314262 76.225646 -19.140679 -389.62074 0 839900 -389.62075 -389.62075 1.4947576 1.7423149 1.3472982 1.3946596 -389.62075 0 840000 -389.62075 -389.62075 0.071634508 0.083085387 0.0069062439 0.12491189 -389.62075 0 840100 -389.62075 -389.62075 0.0087116528 0.0051783224 0.0094815335 0.011475102 -389.62075 0 840200 -389.62075 -389.62075 0.00054953767 0.00037363679 0.00062119244 0.00065378379 -389.62075 0 840300 -389.62075 -389.62075 -2.7464497e-06 -3.4957842e-06 -3.8349506e-06 -9.0861426e-07 -389.62075 0 840400 -389.62075 -389.62075 1.3366671e-08 1.3899321e-08 -7.2598443e-09 3.3460536e-08 -389.62075 0 840448 -389.62075 -389.62075 1.9634662e-09 4.0559586e-10 2.9949212e-09 2.4898816e-09 -389.62075 0 Loop time of 0.3156 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620741052 -389.620748296 -389.620748296 Force two-norm initial, final = 0.0973755 6.27123e-12 Force max component initial, final = 0.0904877 3.55497e-12 Final line search alpha, max atom move = 1 3.55497e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27175 | 0.27175 | 0.27175 | 0.0 | 86.11 Neigh | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.19 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 3.27 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.14 Other | | 0.03243 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 840448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840448 -389.60573 -389.60573 50.824877 -45.283742 84.374393 113.38398 -389.60573 0 840500 -389.60588 -389.60588 0.11708934 -0.10819842 -0.48027473 0.93974117 -389.60588 0 840600 -389.60588 -389.60588 0.042142666 0.24333677 -0.0015851164 -0.11532366 -389.60588 0 840700 -389.60588 -389.60588 0.163558 0.31245802 0.23533719 -0.057121192 -389.60588 0 840800 -389.60588 -389.60588 0.042955949 0.047359198 0.012016728 0.069491921 -389.60588 0 840900 -389.60588 -389.60588 0.00093296494 0.0012949426 0.0001228054 0.0013811468 -389.60588 0 841000 -389.60588 -389.60588 1.5334943e-05 1.2058175e-05 9.8774304e-06 2.4069223e-05 -389.60588 0 841100 -389.60588 -389.60588 3.4732038e-09 -2.7273452e-08 -2.940155e-08 6.7094613e-08 -389.60588 0 841135 -389.60588 -389.60588 6.8591973e-09 7.6083154e-09 -2.7658408e-09 1.5735117e-08 -389.60588 0 Loop time of 0.380465 on 1 procs for 687 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 = -389.60572695 -389.605884569 -389.605884569 Force two-norm initial, final = 0.180549 3.1458e-11 Force max component initial, final = 0.1346 1.86787e-11 Final line search alpha, max atom move = 1 1.86787e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32065 | 0.32065 | 0.32065 | 0.0 | 84.28 Neigh | 0.0083528 | 0.0083528 | 0.0083528 | 0.0 | 2.20 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 3.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03818 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 841135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841135 -389.57526 -389.57526 65.239045 -89.223998 80.330157 204.61098 -389.57526 0 841200 -389.57566 -389.57566 20.357472 17.393166 13.239209 30.440042 -389.57566 0 841300 -389.57567 -389.57567 -1.1543378 -1.2274579 -2.543518 0.30796243 -389.57567 0 841400 -389.57567 -389.57567 -0.26461379 -0.50664566 -0.3099688 0.022773084 -389.57567 0 841500 -389.57567 -389.57567 0.047541832 0.064859824 0.096522104 -0.018756432 -389.57567 0 841600 -389.57567 -389.57567 0.014896295 0.0056290881 0.02259772 0.016462076 -389.57567 0 841700 -389.57567 -389.57567 8.9314757e-05 0.00010751504 7.6379056e-05 8.4050177e-05 -389.57567 0 841800 -389.57567 -389.57567 3.0434546e-07 2.873473e-07 3.1543617e-07 3.1025292e-07 -389.57567 0 841900 -389.57567 -389.57567 1.1959709e-08 9.6570168e-10 -7.3826908e-09 4.2296117e-08 -389.57567 0 841928 -389.57567 -389.57567 -1.1215968e-07 -1.2423162e-07 -1.503324e-07 -6.1915015e-08 -389.57567 0 Loop time of 0.440186 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575256197 -389.575666445 -389.575666445 Force two-norm initial, final = 0.288453 2.43764e-10 Force max component initial, final = 0.242912 1.7848e-10 Final line search alpha, max atom move = 1 1.7848e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36996 | 0.36996 | 0.36996 | 0.0 | 84.05 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 2.63 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.31 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.13 Other | | 0.04342 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 841928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841928 -389.53641 -389.53641 27.699674 -151.74731 36.818762 198.02757 -389.53641 0 842000 -389.53683 -389.53683 -16.4321 -10.025161 -27.408278 -11.862862 -389.53683 0 842100 -389.53684 -389.53684 0.88585665 1.079512 2.5307125 -0.95265452 -389.53684 0 842200 -389.53684 -389.53684 1.0308345 2.1959602 0.19874662 0.69779663 -389.53684 0 842300 -389.53684 -389.53684 -0.17753664 0.50694572 -0.5526507 -0.48690494 -389.53684 0 842400 -389.53684 -389.53684 -0.031112258 -0.034105375 -0.026717753 -0.032513646 -389.53684 0 842500 -389.53684 -389.53684 -0.00094270583 -0.0037534867 -0.0027033761 0.0036287454 -389.53684 0 842600 -389.53684 -389.53684 -0.0083015379 -0.0084849073 -0.0062835027 -0.010136204 -389.53684 0 842700 -389.53684 -389.53684 -0.00070836117 -0.0006105989 -0.00087345362 -0.00064103099 -389.53684 0 842800 -389.53684 -389.53684 4.2799035e-08 -1.5844485e-07 1.9023062e-07 9.6611341e-08 -389.53684 0 842900 -389.53684 -389.53684 5.7729254e-08 8.9196771e-08 6.1975369e-08 2.2015621e-08 -389.53684 0 842914 -389.53684 -389.53684 -3.0882532e-09 3.1388911e-10 -1.2175762e-08 2.5971133e-09 -389.53684 0 Loop time of 0.545577 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536406699 -389.536844725 -389.536844725 Force two-norm initial, final = 0.30591 2.13507e-11 Force max component initial, final = 0.235115 1.44569e-11 Final line search alpha, max atom move = 1 1.44569e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4591 | 0.4591 | 0.4591 | 0.0 | 84.15 Neigh | 0.013814 | 0.013814 | 0.013814 | 0.0 | 2.53 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 3.29 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.14 Other | | 0.05389 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 842914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842914 -389.49513 -389.49513 -56.653277 -231.36302 -20.121524 81.524718 -389.49513 0 843000 -389.4953 -389.4953 -3.1559055 -0.16290574 -2.7794873 -6.5253236 -389.4953 0 843100 -389.4953 -389.4953 0.0064614626 0.0005294585 0.0041635061 0.014691423 -389.4953 0 843200 -389.4953 -389.4953 -0.0011522423 -0.0011426179 -0.0010878932 -0.0012262158 -389.4953 0 843300 -389.4953 -389.4953 1.3756441e-06 -2.5457377e-05 -3.1776328e-05 6.1360638e-05 -389.4953 0 843398 -389.4953 -389.4953 8.6191126e-09 1.1980783e-08 1.1119899e-08 2.7566559e-09 -389.4953 0 Loop time of 0.269961 on 1 procs for 484 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 = -389.495127138 -389.495297756 -389.495297756 Force two-norm initial, final = 0.295295 1.49263e-10 Force max component initial, final = 0.274709 4.58698e-11 Final line search alpha, max atom move = 1 4.58698e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2261 | 0.2261 | 0.2261 | 0.0 | 83.75 Neigh | 0.0080671 | 0.0080671 | 0.0080671 | 0.0 | 2.99 Comm | 0.0090177 | 0.0090177 | 0.0090177 | 0.0 | 3.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.13 Other | | 0.02639 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 843398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843398 -389.45514 -389.45514 -29.445716 -178.88054 -21.750743 112.29414 -389.45514 0 843400 -389.45518 -389.45518 -14.097236 -14.446477 -12.671327 -15.173904 -389.45518 0 843500 -389.45534 -389.45534 -0.86422976 -2.2347348 -1.2653564 0.90740188 -389.45534 0 843600 -389.45534 -389.45534 -0.91918563 0.7375286 -1.6869147 -1.8081708 -389.45534 0 843700 -389.45534 -389.45534 -0.15727196 -0.17234462 -0.32148624 0.02201496 -389.45534 0 843800 -389.45534 -389.45534 -0.011207827 0.0063402014 -0.0057674381 -0.034196243 -389.45534 0 843900 -389.45534 -389.45534 -0.00086791833 -0.00017675621 -0.0015625866 -0.00086441219 -389.45534 0 843912 -389.45534 -389.45534 -0.00017414668 -6.6985322e-05 -0.00014801135 -0.00030744337 -389.45534 0 Loop time of 0.286364 on 1 procs for 514 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 = -389.45514327 -389.455336515 -389.455336515 Force two-norm initial, final = 0.255995 9.20655e-07 Force max component initial, final = 0.212382 3.64948e-07 Final line search alpha, max atom move = 1 3.64948e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24069 | 0.24069 | 0.24069 | 0.0 | 84.05 Neigh | 0.007436 | 0.007436 | 0.007436 | 0.0 | 2.60 Comm | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 3.26 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.14 Other | | 0.02842 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 843912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843912 -389.42033 -389.42033 41.501661 -21.85919 -12.250774 158.61495 -389.42033 0 844000 -389.42059 -389.42059 0.76049874 1.1437298 0.033400859 1.1043655 -389.42059 0 844100 -389.4206 -389.4206 0.29645898 0.82921203 -0.040553179 0.10071809 -389.4206 0 844200 -389.4206 -389.4206 0.11656819 0.24563633 0.038047714 0.066020531 -389.4206 0 844300 -389.4206 -389.4206 -0.10202539 0.30031346 -0.24828842 -0.35810121 -389.4206 0 844400 -389.4206 -389.4206 -0.0031827298 -0.0042044564 -0.015317095 0.0099733617 -389.4206 0 844500 -389.4206 -389.4206 0.010419339 0.027269938 0.0047097661 -0.00072168865 -389.4206 0 844600 -389.4206 -389.4206 -0.012173066 -0.012560484 -0.011678911 -0.012279802 -389.4206 0 844700 -389.4206 -389.4206 -1.2501654e-06 -0.00010714157 0.00011866116 -1.5270086e-05 -389.4206 0 844800 -389.4206 -389.4206 9.3887037e-10 -7.3714735e-09 1.0828878e-08 -6.4079316e-10 -389.4206 0 844812 -389.4206 -389.4206 8.8701386e-09 1.101196e-08 9.9677818e-09 5.6306742e-09 -389.4206 0 Loop time of 0.49627 on 1 procs for 900 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 = -389.420330396 -389.420596765 -389.420596765 Force two-norm initial, final = 0.197453 2.3062e-11 Force max component initial, final = 0.188317 1.30752e-11 Final line search alpha, max atom move = 1 1.30752e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42057 | 0.42057 | 0.42057 | 0.0 | 84.75 Neigh | 0.0097349 | 0.0097349 | 0.0097349 | 0.0 | 1.96 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 3.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.13 Other | | 0.04897 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 844812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844812 -389.39556 -389.39556 106.53721 139.51545 -1.4877703 181.58394 -389.39556 0 844900 -389.39585 -389.39585 -0.90375416 -0.092846739 0.50277664 -3.1211924 -389.39585 0 845000 -389.39586 -389.39586 -0.057071171 0.035178823 -0.15251298 -0.053879352 -389.39586 0 845100 -389.39586 -389.39586 -0.1022941 -0.13083648 -0.085765111 -0.090280715 -389.39586 0 845102 -389.39586 -389.39586 -0.00057990956 0.0037088464 -0.0030217404 -0.0024268347 -389.39586 0 Loop time of 0.168161 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39555843 -389.395856642 -389.395856642 Force two-norm initial, final = 0.276482 1.60934e-05 Force max component initial, final = 0.215603 4.40365e-06 Final line search alpha, max atom move = 1 4.40365e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13579 | 0.13579 | 0.13579 | 0.0 | 80.75 Neigh | 0.010086 | 0.010086 | 0.010086 | 0.0 | 6.00 Comm | 0.005872 | 0.005872 | 0.005872 | 0.0 | 3.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.13 Other | | 0.01616 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 845102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845102 -389.37982 -389.37982 75.333628 100.74192 -14.593485 139.85245 -389.37982 0 845200 -389.37995 -389.37995 -0.69103298 3.6764996 -2.4295026 -3.3200959 -389.37995 0 845300 -389.37995 -389.37995 -0.36582861 -0.4827701 -0.3049385 -0.30977722 -389.37995 0 845400 -389.37995 -389.37995 -0.35310162 -0.37429999 -0.20292315 -0.48208172 -389.37995 0 845500 -389.37995 -389.37995 -0.001923435 -0.037927954 0.008680771 0.023476878 -389.37995 0 845600 -389.37995 -389.37995 0.00017873831 0.00032459037 2.4737084e-05 0.00018688749 -389.37995 0 845644 -389.37995 -389.37995 -4.0248805e-05 -0.00015390521 8.5207986e-05 -5.2049192e-05 -389.37995 0 Loop time of 0.303999 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379816732 -389.379950558 -389.379950558 Force two-norm initial, final = 0.207374 2.2405e-07 Force max component initial, final = 0.166077 1.82765e-07 Final line search alpha, max atom move = 1 1.82765e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25437 | 0.25437 | 0.25437 | 0.0 | 83.68 Neigh | 0.008884 | 0.008884 | 0.008884 | 0.0 | 2.92 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 3.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.13 Other | | 0.03014 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845644 -389.3674 -389.3674 29.034647 -6.5214404 -12.802509 106.42789 -389.3674 0 845700 -389.36745 -389.36745 2.2910319 5.1385856 -0.8963025 2.6308125 -389.36745 0 845800 -389.36746 -389.36746 0.018056559 -0.11296114 0.10200629 0.065124523 -389.36746 0 845900 -389.36746 -389.36746 0.0039151607 0.0040369244 0.0040805932 0.0036279646 -389.36746 0 846000 -389.36746 -389.36746 0.00012819078 0.00012909477 0.0001349193 0.00012055826 -389.36746 0 846100 -389.36746 -389.36746 2.6723233e-06 -9.9318872e-06 -2.8874253e-06 2.0836282e-05 -389.36746 0 846146 -389.36746 -389.36746 9.33266e-09 6.5441334e-09 8.6013022e-09 1.2852544e-08 -389.36746 0 Loop time of 0.278117 on 1 procs for 502 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 = -389.367397097 -389.367455356 -389.367455356 Force two-norm initial, final = 0.128297 2.94016e-11 Force max component initial, final = 0.126397 1.52629e-11 Final line search alpha, max atom move = 1 1.52629e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23092 | 0.23092 | 0.23092 | 0.0 | 83.03 Neigh | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 3.35 Comm | 0.0095849 | 0.0095849 | 0.0095849 | 0.0 | 3.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.13 Other | | 0.02788 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 846146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846146 -389.35818 -389.35818 -11.004068 -101.53074 -8.5247519 77.043289 -389.35818 0 846200 -389.35822 -389.35822 -2.2694592 -10.329928 2.0064323 1.5151183 -389.35822 0 846300 -389.35822 -389.35822 -0.95944854 -0.91088572 -0.33480816 -1.6326517 -389.35822 0 846400 -389.35822 -389.35822 -0.61858114 -0.22268392 -0.48433772 -1.1487218 -389.35822 0 846500 -389.35822 -389.35822 -1.0584343 -2.0581652 0.49841408 -1.6155519 -389.35822 0 846600 -389.35822 -389.35822 -7.6440076e-05 -4.5579117e-06 -0.00057451877 0.00034975645 -389.35822 0 846700 -389.35822 -389.35822 -1.1401918e-05 -1.6692362e-05 -2.5455863e-07 -1.7258834e-05 -389.35822 0 846800 -389.35822 -389.35822 1.623774e-06 1.4758374e-06 1.6670139e-06 1.7284707e-06 -389.35822 0 846900 -389.35822 -389.35822 -9.17512e-07 -8.188677e-07 -1.0136443e-06 -9.2002396e-07 -389.35822 0 847000 -389.35822 -389.35822 -5.0236311e-09 -2.8498268e-09 -8.0955437e-09 -4.1255227e-09 -389.35822 0 847045 -389.35822 -389.35822 1.1291602e-08 1.3035324e-08 1.1419551e-08 9.4199318e-09 -389.35822 0 Loop time of 0.483645 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35818118 -389.358222074 -389.358222074 Force two-norm initial, final = 0.152229 2.66776e-11 Force max component initial, final = 0.120586 1.54837e-11 Final line search alpha, max atom move = 1 1.54837e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41261 | 0.41261 | 0.41261 | 0.0 | 85.31 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 0.94 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 3.33 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.13 Other | | 0.04963 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 847045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847045 -389.35749 -389.35749 -35.739915 -142.5968 -15.769643 51.146701 -389.35749 0 847100 -389.35756 -389.35756 0.63112325 1.0032204 0.66859385 0.2215555 -389.35756 0 847200 -389.35756 -389.35756 0.90427283 0.72068934 0.23311403 1.7590151 -389.35756 0 847300 -389.35756 -389.35756 0.58028404 0.048094357 0.62231655 1.0704412 -389.35756 0 847400 -389.35756 -389.35756 0.0029756705 0.072849731 0.033007038 -0.096929757 -389.35756 0 847500 -389.35756 -389.35756 0.0010029909 0.00086218312 0.00094388453 0.0012029049 -389.35756 0 847600 -389.35756 -389.35756 -1.4570344e-05 -1.6033634e-05 -6.6836456e-06 -2.0993754e-05 -389.35756 0 847700 -389.35756 -389.35756 1.475324e-07 -3.1149704e-07 1.5758684e-07 5.9650739e-07 -389.35756 0 847800 -389.35756 -389.35756 4.9181469e-07 5.9995253e-07 4.4698702e-07 4.2850451e-07 -389.35756 0 847900 -389.35756 -389.35756 -3.3707565e-09 -3.1326301e-09 -5.2183177e-09 -1.7613219e-09 -389.35756 0 847958 -389.35756 -389.35756 -4.084856e-09 -1.782462e-09 -7.716408e-09 -2.7556981e-09 -389.35756 0 Loop time of 0.488995 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357491583 -389.357561598 -389.357561598 Force two-norm initial, final = 0.183126 1.13258e-11 Force max component initial, final = 0.169359 9.16399e-12 Final line search alpha, max atom move = 1 9.16399e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41893 | 0.41893 | 0.41893 | 0.0 | 85.67 Neigh | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 0.70 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.30 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.14 Other | | 0.04971 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 847958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847958 -389.36715 -389.36715 21.273639 -12.778651 -4.5252701 81.124838 -389.36715 0 848000 -389.36722 -389.36722 2.3096309 2.4971019 1.8308741 2.6009166 -389.36722 0 848100 -389.36723 -389.36723 1.0953428 1.0439449 1.6802732 0.56181023 -389.36723 0 848200 -389.36723 -389.36723 0.62585213 0.35411478 0.82304416 0.70039743 -389.36723 0 848300 -389.36723 -389.36723 0.097146818 0.24268958 0.077595623 -0.02884475 -389.36723 0 848400 -389.36723 -389.36723 -3.0948149e-05 -0.00161988 0.0023098152 -0.00078277965 -389.36723 0 848500 -389.36723 -389.36723 9.718527e-05 0.00010872877 0.00015285568 2.9971357e-05 -389.36723 0 848555 -389.36723 -389.36723 3.6284269e-05 -0.00049077361 0.00062848557 -2.8859155e-05 -389.36723 0 Loop time of 0.32607 on 1 procs for 597 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 = -389.367153783 -389.367228595 -389.367228595 Force two-norm initial, final = 0.10236 9.48426e-07 Force max component initial, final = 0.0963463 7.46451e-07 Final line search alpha, max atom move = 1 7.46451e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27354 | 0.27354 | 0.27354 | 0.0 | 83.89 Neigh | 0.0084963 | 0.0084963 | 0.0084963 | 0.0 | 2.61 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 3.38 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.14 Other | | 0.0325 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 848555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848555 -389.38323 -389.38323 98.03506 151.46173 6.5781777 136.06528 -389.38323 0 848600 -389.38334 -389.38334 10.613058 11.778513 10.583469 9.4771935 -389.38334 0 848700 -389.38335 -389.38335 -0.0022977288 -0.030459221 0.037666099 -0.014100065 -389.38335 0 848800 -389.38335 -389.38335 -0.037998522 -0.064152612 0.06477708 -0.11462003 -389.38335 0 848900 -389.38335 -389.38335 -0.0055518884 -0.0065622985 -0.0053241459 -0.004769221 -389.38335 0 848929 -389.38335 -389.38335 -0.0005133742 -0.001138481 0.0003459899 -0.00074763155 -389.38335 0 Loop time of 0.211021 on 1 procs for 374 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 = -389.383229559 -389.383346236 -389.383346236 Force two-norm initial, final = 0.243206 1.95402e-06 Force max component initial, final = 0.179887 1.35215e-06 Final line search alpha, max atom move = 1 1.35215e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17156 | 0.17156 | 0.17156 | 0.0 | 81.30 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 5.40 Comm | 0.0072706 | 0.0072706 | 0.0072706 | 0.0 | 3.45 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.13 Other | | 0.02047 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 848929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848929 -389.40283 -389.40283 137.77711 203.91752 11.635086 197.77873 -389.40283 0 849000 -389.40306 -389.40306 -0.57323948 -1.3454005 0.34483468 -0.71915259 -389.40306 0 849100 -389.40307 -389.40307 -0.079624755 -0.17444504 -0.12928808 0.064858853 -389.40307 0 849200 -389.40307 -389.40307 -0.059613171 -0.0056456755 -0.15867471 -0.014519132 -389.40307 0 849300 -389.40307 -389.40307 0.00094417948 0.0053040347 -0.0058532606 0.0033817644 -389.40307 0 849321 -389.40307 -389.40307 -0.00028223482 0.00087087823 -0.0012089337 -0.00050864896 -389.40307 0 Loop time of 0.233727 on 1 procs for 392 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 = -389.402834805 -389.403070958 -389.403070958 Force two-norm initial, final = 0.338751 1.97712e-06 Force max component initial, final = 0.242219 1.4365e-06 Final line search alpha, max atom move = 1 1.4365e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18517 | 0.18517 | 0.18517 | 0.0 | 79.23 Neigh | 0.017552 | 0.017552 | 0.017552 | 0.0 | 7.51 Comm | 0.0083272 | 0.0083272 | 0.0083272 | 0.0 | 3.56 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.12 Other | | 0.02234 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 849321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849321 -389.42303 -389.42303 144.76414 146.42229 25.029041 262.8411 -389.42303 0 849400 -389.42347 -389.42347 -1.181031 -9.0233299 -4.4284876 9.9087246 -389.42347 0 849500 -389.42348 -389.42348 0.11359487 -0.40896647 0.49232039 0.25743071 -389.42348 0 849600 -389.42348 -389.42348 -0.0088966466 -0.019260633 -0.0061317505 -0.0012975566 -389.42348 0 849700 -389.42348 -389.42348 -0.11558204 -0.2025891 -0.076231074 -0.06792595 -389.42348 0 849800 -389.42348 -389.42348 -0.00024856775 0.00089395815 0.0032476144 -0.0048872758 -389.42348 0 849900 -389.42348 -389.42348 -1.2173176e-06 -2.5646801e-06 -4.5426869e-07 -6.3300397e-07 -389.42348 0 850000 -389.42348 -389.42348 -3.4864178e-07 -3.6795071e-07 -3.4629459e-07 -3.3168004e-07 -389.42348 0 850051 -389.42348 -389.42348 1.3265115e-08 7.3572076e-08 -2.8092766e-08 -5.6839647e-09 -389.42348 0 Loop time of 0.405774 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423032883 -389.423477326 -389.423477326 Force two-norm initial, final = 0.360195 1.4815e-10 Force max component initial, final = 0.312272 8.74242e-11 Final line search alpha, max atom move = 1 8.74242e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33491 | 0.33491 | 0.33491 | 0.0 | 82.54 Neigh | 0.016535 | 0.016535 | 0.016535 | 0.0 | 4.07 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 3.41 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.15 Other | | 0.03979 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 58 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 : 850051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850051 -389.44201 -389.44201 54.489733 40.410764 18.399896 104.65854 -389.44201 0 850100 -389.44208 -389.44208 4.4114828 3.0279608 6.0278145 4.178673 -389.44208 0 850200 -389.44209 -389.44209 -0.19345275 -0.36723238 -0.10386845 -0.10925741 -389.44209 0 850300 -389.44209 -389.44209 0.046893371 0.085201998 -0.060428241 0.11590636 -389.44209 0 850400 -389.44209 -389.44209 0.00015868474 -0.00098357903 -0.0064277761 0.0078874093 -389.44209 0 850500 -389.44209 -389.44209 -0.0033724469 -0.0025577506 -0.0053454625 -0.0022141276 -389.44209 0 850600 -389.44209 -389.44209 -7.9893592e-05 -8.9749408e-05 -7.9067497e-05 -7.086387e-05 -389.44209 0 850700 -389.44209 -389.44209 -9.2771564e-07 -7.3815824e-08 -1.0748339e-06 -1.6344972e-06 -389.44209 0 850800 -389.44209 -389.44209 1.1909269e-08 2.9642886e-08 -8.2123345e-09 1.4297256e-08 -389.44209 0 850863 -389.44209 -389.44209 6.0021695e-09 1.339785e-10 6.8960961e-09 1.0976434e-08 -389.44209 0 Loop time of 0.442277 on 1 procs for 812 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 = -389.442011933 -389.44208834 -389.44208834 Force two-norm initial, final = 0.136417 1.78951e-11 Force max component initial, final = 0.124372 1.30434e-11 Final line search alpha, max atom move = 1 1.30434e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37235 | 0.37235 | 0.37235 | 0.0 | 84.19 Neigh | 0.0092444 | 0.0092444 | 0.0092444 | 0.0 | 2.09 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 3.41 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.04494 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 850863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850863 -389.45401 -389.45401 -30.613604 -27.499388 0.73469125 -65.076114 -389.45401 0 850900 -389.45408 -389.45408 -0.96859438 -0.32554064 -0.32077473 -2.2594678 -389.45408 0 851000 -389.45408 -389.45408 -0.11505873 0.38417326 -0.25827823 -0.47107122 -389.45408 0 851100 -389.45408 -389.45408 -0.096110205 -0.086307769 -0.088530939 -0.11349191 -389.45408 0 851200 -389.45408 -389.45408 -0.012869647 -0.015230027 -0.012589573 -0.01078934 -389.45408 0 851268 -389.45408 -389.45408 -1.4341627e-05 -0.0014192551 0.0038632581 -0.0024870279 -389.45408 0 Loop time of 0.221718 on 1 procs for 405 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 = -389.45401222 -389.454084111 -389.454084111 Force two-norm initial, final = 0.0862773 5.76139e-06 Force max component initial, final = 0.0773414 4.59088e-06 Final line search alpha, max atom move = 1 4.59088e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18461 | 0.18461 | 0.18461 | 0.0 | 83.26 Neigh | 0.0063353 | 0.0063353 | 0.0063353 | 0.0 | 2.86 Comm | 0.007627 | 0.007627 | 0.007627 | 0.0 | 3.44 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.13 Other | | 0.02282 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 851268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851268 -389.45382 -389.45382 -11.063677 -14.30802 -3.7047724 -15.17824 -389.45382 0 851300 -389.45382 -389.45382 -0.17548438 -0.27433558 0.09741727 -0.34953483 -389.45382 0 851400 -389.45383 -389.45383 -0.26790284 0.12015048 -0.4116744 -0.5121846 -389.45383 0 851500 -389.45383 -389.45383 -0.020454906 -0.023517471 -0.019236938 -0.018610309 -389.45383 0 851600 -389.45383 -389.45383 -3.0338362e-05 -0.00060226709 -0.00030968378 0.00082093579 -389.45383 0 851700 -389.45383 -389.45383 2.7213843e-07 4.1307194e-06 -5.9439074e-06 2.6296033e-06 -389.45383 0 851800 -389.45383 -389.45383 1.2745638e-08 1.6938808e-08 1.5244589e-08 6.0535175e-09 -389.45383 0 851900 -389.45383 -389.45383 4.4983166e-09 4.7198561e-09 7.3987125e-09 1.3763812e-09 -389.45383 0 851921 -389.45383 -389.45383 -4.60326e-09 -6.0294987e-09 -7.2518026e-09 -5.2847863e-10 -389.45383 0 Loop time of 0.345101 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453822187 -389.453825381 -389.453825381 Force two-norm initial, final = 0.0253762 2.01282e-11 Force max component initial, final = 0.0180377 8.61773e-12 Final line search alpha, max atom move = 1 8.61773e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29453 | 0.29453 | 0.29453 | 0.0 | 85.35 Neigh | 0.0023267 | 0.0023267 | 0.0023267 | 0.0 | 0.67 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 3.37 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.14 Other | | 0.03606 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 851921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851921 -389.43593 -389.43593 -179.57855 -146.73401 -35.984556 -356.01709 -389.43593 0 852000 -389.43675 -389.43675 -4.2227062 -8.862808 -3.5442439 -0.26106673 -389.43675 0 852100 -389.43679 -389.43679 0.13631597 1.0232502 -0.83212069 0.21781838 -389.43679 0 852200 -389.43679 -389.43679 0.18805911 0.049415442 0.44657505 0.068186833 -389.43679 0 852300 -389.43679 -389.43679 -0.12661189 -0.075978015 -0.23439941 -0.069458256 -389.43679 0 852400 -389.43679 -389.43679 -0.0014332022 -0.031349204 0.013825429 0.013224168 -389.43679 0 852454 -389.43679 -389.43679 -0.0012363395 -0.0029538391 -0.00035558235 -0.00039959704 -389.43679 0 Loop time of 0.296323 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435934286 -389.43679013 -389.43679013 Force two-norm initial, final = 0.461445 3.66514e-06 Force max component initial, final = 0.423078 3.50905e-06 Final line search alpha, max atom move = 1 3.50905e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24032 | 0.24032 | 0.24032 | 0.0 | 81.10 Neigh | 0.016016 | 0.016016 | 0.016016 | 0.0 | 5.40 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 3.51 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.14 Other | | 0.02912 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 852454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852454 -389.3949 -389.3949 -82.580216 -122.28354 -37.818872 -87.638241 -389.3949 0 852500 -389.39512 -389.39512 -0.71365123 -2.163283 2.7817404 -2.759411 -389.39512 0 852600 -389.39512 -389.39512 -0.09213084 -0.011896553 -0.27572429 0.011228326 -389.39512 0 852700 -389.39512 -389.39512 -0.26454075 -0.092838918 -0.54692807 -0.15385525 -389.39512 0 852800 -389.39512 -389.39512 -0.19113285 -0.317581 -0.35009653 0.094278985 -389.39512 0 852900 -389.39512 -389.39512 -0.0020734318 0.021564231 -0.020922521 -0.0068620057 -389.39512 0 853000 -389.39512 -389.39512 -0.00077197061 -0.0008582993 -0.00024911203 -0.0012085005 -389.39512 0 853100 -389.39512 -389.39512 -2.8564995e-05 -2.6217881e-05 -3.2286682e-05 -2.7190421e-05 -389.39512 0 853200 -389.39512 -389.39512 1.6131218e-08 -1.3054912e-07 1.825883e-08 1.6068394e-07 -389.39512 0 853300 -389.39512 -389.39512 -3.6853898e-10 4.886285e-09 4.3608344e-09 -1.0352736e-08 -389.39512 0 853400 -389.39512 -389.39512 1.0659417e-09 -4.2585064e-10 9.2644584e-10 2.6972298e-09 -389.39512 0 853441 -389.39512 -389.39512 7.675096e-10 4.4220676e-10 6.3257305e-10 1.227749e-09 -389.39512 0 Loop time of 0.519277 on 1 procs for 987 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394902474 -389.395120478 -389.395120478 Force two-norm initial, final = 0.193217 2.32247e-12 Force max component initial, final = 0.145272 1.45848e-12 Final line search alpha, max atom move = 1 1.45848e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44519 | 0.44519 | 0.44519 | 0.0 | 85.73 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.41 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.14 Other | | 0.05385 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 853441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853441 -389.32267 -389.32267 75.727611 -25.343484 -22.94595 275.47227 -389.32267 0 853500 -389.32455 -389.32455 -29.847682 -37.796922 -30.000761 -21.745363 -389.32455 0 853600 -389.32457 -389.32457 0.011024695 0.013748888 0.00036865302 0.018956543 -389.32457 0 853700 -389.32457 -389.32457 -0.02104865 0.26434057 -0.092151261 -0.23533526 -389.32457 0 853800 -389.32457 -389.32457 -0.00080620737 0.035297623 -0.019724883 -0.017991362 -389.32457 0 853900 -389.32457 -389.32457 -0.0017144767 0.0019167617 -0.0043975398 -0.0026626521 -389.32457 0 853938 -389.32457 -389.32457 -0.007457812 -0.0068195936 -0.0081626899 -0.0073911526 -389.32457 0 Loop time of 0.276392 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322665888 -389.32457069 -389.32457069 Force two-norm initial, final = 0.368414 1.72962e-05 Force max component initial, final = 0.327224 9.69711e-06 Final line search alpha, max atom move = 1 9.69711e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22404 | 0.22404 | 0.22404 | 0.0 | 81.06 Neigh | 0.014949 | 0.014949 | 0.014949 | 0.0 | 5.41 Comm | 0.0097358 | 0.0097358 | 0.0097358 | 0.0 | 3.52 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.13 Other | | 0.02724 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 853938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853938 -389.22604 -389.22604 224.81189 88.18144 25.259851 560.99438 -389.22604 0 854000 -389.23087 -389.23087 -2.5446446 4.4689621 -9.3797017 -2.7231941 -389.23087 0 854100 -389.23096 -389.23096 1.2083768 1.7248866 0.5918451 1.3083986 -389.23096 0 854200 -389.23096 -389.23096 -0.030226551 -0.14681238 -0.064359582 0.12049231 -389.23096 0 854300 -389.23096 -389.23096 -0.12430666 -0.13047003 -0.17108776 -0.07136217 -389.23096 0 854400 -389.23096 -389.23096 -0.0012160569 -0.033440238 -0.00089667206 0.030688739 -389.23096 0 854500 -389.23096 -389.23096 -0.00069924483 -0.0011695054 -0.00019447267 -0.00073375641 -389.23096 0 854600 -389.23096 -389.23096 -6.2298775e-05 3.2706013e-05 -0.00042706722 0.00020746488 -389.23096 0 854700 -389.23096 -389.23096 -1.9956977e-06 -1.3339873e-06 -5.2089833e-07 -4.1322073e-06 -389.23096 0 854800 -389.23096 -389.23096 -3.9920674e-08 -1.8781528e-08 1.9546078e-08 -1.2052657e-07 -389.23096 0 854815 -389.23096 -389.23096 1.1121096e-08 5.5092566e-09 5.1589867e-09 2.2695046e-08 -389.23096 0 Loop time of 0.478748 on 1 procs for 877 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 = -389.22604159 -389.230963644 -389.230963644 Force two-norm initial, final = 0.721357 3.05112e-11 Force max component initial, final = 0.666469 2.69583e-11 Final line search alpha, max atom move = 1 2.69583e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39631 | 0.39631 | 0.39631 | 0.0 | 82.78 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.55 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.45 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.13 Other | | 0.04823 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854815 -389.11707 -389.11707 353.46135 206.03426 87.192032 767.15775 -389.11707 0 854900 -389.12505 -389.12505 -1.7647908 -3.3727565 6.8857743 -8.8073901 -389.12505 0 855000 -389.12518 -389.12518 1.5397089 0.42500914 1.59826 2.5958575 -389.12518 0 855100 -389.12519 -389.12519 0.59208621 -0.95421318 0.97129971 1.7591721 -389.12519 0 855200 -389.12519 -389.12519 -0.071584867 -0.084026467 -0.068371193 -0.062356943 -389.12519 0 855300 -389.12519 -389.12519 -0.00082381984 0.0030836258 0.0021696299 -0.0077247152 -389.12519 0 855400 -389.12519 -389.12519 -1.2526258e-05 9.4554651e-05 0.00025969588 -0.0003918293 -389.12519 0 855500 -389.12519 -389.12519 -1.782311e-07 4.5103547e-07 7.7703065e-07 -1.7627594e-06 -389.12519 0 855523 -389.12519 -389.12519 -2.9249697e-07 -3.1846254e-07 -2.8245384e-07 -2.7657453e-07 -389.12519 0 Loop time of 0.396252 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.117074194 -389.125186666 -389.125186666 Force two-norm initial, final = 1.00017 3.60101e-09 Force max component initial, final = 0.911709 7.13749e-10 Final line search alpha, max atom move = 0.5 3.56874e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31938 | 0.31938 | 0.31938 | 0.0 | 80.60 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 5.92 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 3.55 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.13 Other | | 0.03875 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 85 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 : 855523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855523 -389.00607 -389.00607 367.02116 174.55669 80.810053 845.69674 -389.00607 0 855600 -389.01453 -389.01453 -38.482949 -18.740512 -43.922375 -52.78596 -389.01453 0 855700 -389.01462 -389.01462 -0.42273277 0.65600597 0.99397764 -2.9181819 -389.01462 0 855800 -389.01462 -389.01462 -0.54871765 -2.2466801 0.80016202 -0.19963487 -389.01462 0 855900 -389.01462 -389.01462 0.088182623 0.10779883 -0.093931215 0.25068025 -389.01462 0 856000 -389.01462 -389.01462 -0.0010649499 0.00095657659 0.01289118 -0.017042607 -389.01462 0 856100 -389.01462 -389.01462 0.00035625093 -0.00029460457 0.0033031502 -0.0019397928 -389.01462 0 856176 -389.01462 -389.01462 0.019870502 0.024675425 0.011183592 0.023752489 -389.01462 0 Loop time of 0.365151 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00607363 -389.014617009 -389.014617009 Force two-norm initial, final = 1.08169 4.30349e-05 Force max component initial, final = 1.00563 2.93617e-05 Final line search alpha, max atom move = 1 2.93617e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29375 | 0.29375 | 0.29375 | 0.0 | 80.45 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 5.88 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 3.58 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.14 Other | | 0.03628 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 856176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856176 -388.89379 -388.89379 438.25883 305.99266 136.14221 872.64162 -388.89379 0 856200 -388.90286 -388.90286 -182.73581 -336.29366 -57.554457 -154.35931 -388.90286 0 856300 -388.90356 -388.90356 -2.8314315 -11.242329 9.2611368 -6.5131022 -388.90356 0 856400 -388.90363 -388.90363 0.83300191 0.81650894 0.76184789 0.92064889 -388.90363 0 856500 -388.90363 -388.90363 0.036646915 -0.15074791 0.13827475 0.1224139 -388.90363 0 856600 -388.90363 -388.90363 0.039651441 0.038110638 0.026829035 0.05401465 -388.90363 0 856700 -388.90363 -388.90363 0.061274237 0.076520074 0.13803974 -0.030737105 -388.90363 0 856773 -388.90363 -388.90363 -0.004575084 -0.048491685 -0.010634183 0.045400616 -388.90363 0 Loop time of 0.344305 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893794548 -388.903630194 -388.903630194 Force two-norm initial, final = 1.16438 0.000100186 Force max component initial, final = 1.03821 5.77308e-05 Final line search alpha, max atom move = 1 5.77308e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27439 | 0.27439 | 0.27439 | 0.0 | 79.70 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 6.89 Comm | 0.012318 | 0.012318 | 0.012318 | 0.0 | 3.58 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.13 Other | | 0.03332 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856773 -388.79106 -388.79106 466.44987 333.42545 163.69714 902.22703 -388.79106 0 856800 -388.80108 -388.80108 47.142388 164.04481 135.53174 -158.14938 -388.80108 0 856900 -388.80224 -388.80224 61.962831 89.653837 40.268758 55.965898 -388.80224 0 857000 -388.80227 -388.80227 -0.60894621 -1.0953891 0.29404106 -1.0254906 -388.80227 0 857100 -388.80227 -388.80227 -0.28629756 0.22196419 -0.50908068 -0.57177619 -388.80227 0 857200 -388.80227 -388.80227 -0.015616429 0.072236968 0.094043766 -0.21313002 -388.80227 0 857300 -388.80227 -388.80227 -0.015398967 -0.0096013136 -0.012275182 -0.024320405 -388.80227 0 857336 -388.80227 -388.80227 -0.001135257 -0.0074001695 -0.011685904 0.015680302 -388.80227 0 Loop time of 0.334581 on 1 procs for 563 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 = -388.791063691 -388.802272395 -388.802272395 Force two-norm initial, final = 1.21063 2.85792e-05 Force max component initial, final = 1.07412 1.86685e-05 Final line search alpha, max atom move = 1 1.86685e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25798 | 0.25798 | 0.25798 | 0.0 | 77.11 Neigh | 0.032306 | 0.032306 | 0.032306 | 0.0 | 9.66 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 3.71 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.13 Other | | 0.03138 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 112 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 : 857336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857336 -388.78906 -388.78906 6.4149531 -30.450113 -5.306853 55.001826 -388.78906 0 857400 -388.78915 -388.78915 0.06093661 -0.1807804 0.41461743 -0.051027199 -388.78915 0 857500 -388.78915 -388.78915 0.11214112 0.16932496 0.018633607 0.14846481 -388.78915 0 857600 -388.78915 -388.78915 -0.0058913416 0.017675302 -0.02516167 -0.010187656 -388.78915 0 857700 -388.78915 -388.78915 0.0015798228 0.00088297961 -0.0021135342 0.005970023 -388.78915 0 857800 -388.78915 -388.78915 0.00092429749 0.00099047295 0.00078960237 0.00099281716 -388.78915 0 857892 -388.78915 -388.78915 4.2854727e-06 8.2125612e-06 -1.9220269e-06 6.565884e-06 -388.78915 0 Loop time of 0.301712 on 1 procs for 556 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 = -388.789059703 -388.789153666 -388.789153666 Force two-norm initial, final = 0.081185 1.7213e-08 Force max component initial, final = 0.0655333 9.78598e-09 Final line search alpha, max atom move = 1 9.78598e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25391 | 0.25391 | 0.25391 | 0.0 | 84.16 Neigh | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 2.10 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 3.40 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.14 Other | | 0.03075 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 857892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857892 -388.68946 -388.68946 474.43599 374.27097 171.90794 877.12906 -388.68946 0 857900 -388.69695 -388.69695 -324.65616 -341.65385 -207.36618 -424.94844 -388.69695 0 858000 -388.70238 -388.70238 1.8484713 9.8709943 -8.7351972 4.4096168 -388.70238 0 858100 -388.70248 -388.70248 -2.6840795 -2.7296726 -5.4599817 0.13741589 -388.70248 0 858200 -388.70248 -388.70248 -0.6552321 -0.36001324 -0.60707066 -0.99861241 -388.70248 0 858300 -388.70248 -388.70248 0.011635911 -0.050618749 0.048968378 0.036558103 -388.70248 0 858400 -388.70248 -388.70248 -0.098548931 0.009498806 -0.028878296 -0.2762673 -388.70248 0 858500 -388.70248 -388.70248 -0.071814924 -0.074478315 -0.05996185 -0.081004606 -388.70248 0 858600 -388.70248 -388.70248 -0.032666444 -0.066655659 -0.029890881 -0.0014527933 -388.70248 0 858700 -388.70248 -388.70248 -0.0039000387 -0.0042768087 -0.0034242695 -0.003999038 -388.70248 0 858800 -388.70248 -388.70248 2.6187038e-05 3.5200249e-05 3.6915757e-05 6.4451084e-06 -388.70248 0 858900 -388.70248 -388.70248 1.4390755e-08 6.3130791e-07 -2.2965605e-06 1.7084249e-06 -388.70248 0 859000 -388.70248 -388.70248 -8.944912e-09 -8.6868397e-09 -3.5587305e-09 -1.4589166e-08 -388.70248 0 859006 -388.70248 -388.70248 -6.3403997e-08 -6.4587915e-08 -5.5425687e-08 -7.0198389e-08 -388.70248 0 Loop time of 0.606502 on 1 procs for 1114 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689456176 -388.702479034 -388.702479034 Force two-norm initial, final = 1.19862 1.5688e-10 Force max component initial, final = 1.04512 8.3641e-11 Final line search alpha, max atom move = 1 8.3641e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50377 | 0.50377 | 0.50377 | 0.0 | 83.06 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 3.33 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.14 Other | | 0.06084 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 859006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859006 -388.62789 -388.62789 447.62634 407.98348 210.92387 723.97168 -388.62789 0 859100 -388.64402 -388.64402 -44.951034 -42.440438 -47.699099 -44.713565 -388.64402 0 859200 -388.64461 -388.64461 -2.4547866 -2.8388767 -1.5853009 -2.9401823 -388.64461 0 859300 -388.64463 -388.64463 -2.1667123 -6.9926716 -1.9701695 2.4627041 -388.64463 0 859400 -388.64464 -388.64464 1.1950791 0.6000255 0.68208553 2.3031262 -388.64464 0 859500 -388.64464 -388.64464 0.15818422 0.17205562 0.19409813 0.10839891 -388.64464 0 859600 -388.64464 -388.64464 -0.1469841 -0.008412686 -0.20432303 -0.22821657 -388.64464 0 859700 -388.64464 -388.64464 -0.0191195 -0.02338115 -0.012202348 -0.021775002 -388.64464 0 859800 -388.64464 -388.64464 -0.00089253267 -0.0011180301 -8.6670478e-06 -0.0015509008 -388.64464 0 859900 -388.64464 -388.64464 -7.3114528e-06 -5.9440948e-05 9.0473565e-05 -5.2966975e-05 -388.64464 0 860000 -388.64464 -388.64464 -7.9356391e-07 -8.4066117e-07 -7.8904829e-07 -7.5098228e-07 -388.64464 0 860100 -388.64464 -388.64464 -6.8009176e-09 3.896268e-08 -2.8364349e-08 -3.1001084e-08 -388.64464 0 860200 -388.64464 -388.64464 -5.5213611e-09 -5.906947e-09 -5.1668831e-09 -5.4902532e-09 -388.64464 0 860300 -388.64464 -388.64464 -4.0567657e-09 -3.1157255e-09 -3.8247613e-09 -5.2298103e-09 -388.64464 0 860317 -388.64464 -388.64464 -9.8575564e-09 -1.147535e-08 -1.6566869e-08 -1.5304504e-09 -388.64464 0 Loop time of 0.728299 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627894019 -388.644637784 -388.644637784 Force two-norm initial, final = 1.05869 2.46162e-11 Force max component initial, final = 0.863528 1.97989e-11 Final line search alpha, max atom move = 1 1.97989e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59118 | 0.59118 | 0.59118 | 0.0 | 81.17 Neigh | 0.038749 | 0.038749 | 0.038749 | 0.0 | 5.32 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 3.50 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.14 Other | | 0.07173 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 138 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 : 860317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860317 -388.60425 -388.60425 282.75465 343.61703 104.63261 400.01431 -388.60425 0 860400 -388.61537 -388.61537 -36.915979 -40.493576 -62.741088 -7.5132732 -388.61537 0 860500 -388.6168 -388.6168 -1.720984 -0.16144545 -3.8356773 -1.1658293 -388.6168 0 860600 -388.61684 -388.61684 -0.58354218 -4.1396781 1.8536789 0.53537268 -388.61684 0 860700 -388.61684 -388.61684 -0.20407559 0.20110408 -0.57576258 -0.23756825 -388.61684 0 860800 -388.61684 -388.61684 -0.13254538 -0.17804082 -0.19654806 -0.023047266 -388.61684 0 860900 -388.61684 -388.61684 -0.00075091499 -0.0016401182 0.00062811959 -0.0012407463 -388.61684 0 861000 -388.61684 -388.61684 -1.0316572e-05 -9.3862686e-06 -9.5205706e-06 -1.2042878e-05 -388.61684 0 861100 -388.61684 -388.61684 5.0773034e-08 8.5735858e-08 3.9788271e-08 2.6794973e-08 -388.61684 0 861200 -388.61684 -388.61684 -1.5947733e-09 -2.0479573e-09 -3.6253131e-09 8.8895045e-10 -388.61684 0 Loop time of 0.492742 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604249537 -388.616841553 -388.616841553 Force two-norm initial, final = 0.670598 9.11965e-12 Force max component initial, final = 0.477965 4.34021e-12 Final line search alpha, max atom move = 1 4.34021e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39952 | 0.39952 | 0.39952 | 0.0 | 81.08 Neigh | 0.026977 | 0.026977 | 0.026977 | 0.0 | 5.47 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.51 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.0482 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 861200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861200 -388.60475 -388.60475 425.72519 470.95653 147.41201 658.80704 -388.60475 0 861300 -388.62337 -388.62337 36.21481 4.3960676 80.51173 23.736634 -388.62337 0 861400 -388.62407 -388.62407 -4.7201438 -6.187494 -11.062204 3.0892669 -388.62407 0 861500 -388.62415 -388.62415 -2.8039966 -6.8995734 5.9870348 -7.4994512 -388.62415 0 861600 -388.62416 -388.62416 1.3155285 1.3505396 1.4850938 1.1109522 -388.62416 0 861700 -388.62416 -388.62416 -0.054763121 -0.022518786 -0.12277252 -0.018998055 -388.62416 0 861800 -388.62416 -388.62416 -0.0027409684 0.0037977359 -0.0046189833 -0.0074016578 -388.62416 0 861900 -388.62416 -388.62416 -0.0010100212 0.00031495926 -0.0031185027 -0.0002265201 -388.62416 0 862000 -388.62416 -388.62416 1.8284142e-07 1.4246489e-05 -2.314876e-05 9.4507953e-06 -388.62416 0 862100 -388.62416 -388.62416 -2.0086221e-08 3.9010209e-08 -6.0098943e-08 -3.916993e-08 -388.62416 0 862119 -388.62416 -388.62416 1.538185e-08 1.3362485e-08 2.5347137e-08 7.4359286e-09 -388.62416 0 Loop time of 0.544296 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604752457 -388.624158752 -388.624158752 Force two-norm initial, final = 1.00253 3.93043e-11 Force max component initial, final = 0.788519 3.04168e-11 Final line search alpha, max atom move = 1 3.04168e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41765 | 0.41765 | 0.41765 | 0.0 | 76.73 Neigh | 0.054596 | 0.054596 | 0.054596 | 0.0 | 10.03 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 3.69 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.13 Other | | 0.05118 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 193 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862119 -388.6457 -388.6457 231.39089 283.78013 70.388338 340.0042 -388.6457 0 862200 -388.6479 -388.6479 50.961843 58.941628 69.278195 24.665706 -388.6479 0 862300 -388.64801 -388.64801 0.24330368 1.2877075 -0.055955318 -0.50184118 -388.64801 0 862400 -388.64802 -388.64802 0.31805466 0.41150522 0.21551661 0.32714214 -388.64802 0 862500 -388.64802 -388.64802 0.061898327 0.050722508 0.029906576 0.1050659 -388.64802 0 862600 -388.64802 -388.64802 -5.1661061e-05 -0.0016586823 8.037761e-05 0.0014233215 -388.64802 0 862616 -388.64802 -388.64802 -0.00096272496 -0.0011559995 -0.00093576243 -0.00079641291 -388.64802 0 Loop time of 0.297856 on 1 procs for 497 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 = -388.64569724 -388.64801717 -388.64801717 Force two-norm initial, final = 0.546157 2.15678e-06 Force max component initial, final = 0.407896 1.38732e-06 Final line search alpha, max atom move = 1 1.38732e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22465 | 0.22465 | 0.22465 | 0.0 | 75.42 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 11.45 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 3.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.13 Other | | 0.02747 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862616 -388.66387 -388.66387 140.96807 165.31668 48.358936 209.22858 -388.66387 0 862700 -388.66462 -388.66462 -5.2781505 -12.043863 -12.864093 9.0735046 -388.66462 0 862800 -388.66465 -388.66465 0.067579554 0.47998625 -0.1963889 -0.080858694 -388.66465 0 862900 -388.66465 -388.66465 -0.079379666 -0.056921808 -0.10034649 -0.080870704 -388.66465 0 863000 -388.66465 -388.66465 0.01984577 0.021233669 0.019434255 0.018869386 -388.66465 0 863100 -388.66465 -388.66465 3.1646667e-06 8.6976469e-05 -8.5686225e-05 8.2037564e-06 -388.66465 0 863200 -388.66465 -388.66465 -4.8218889e-06 -4.8344997e-06 3.7312437e-07 -1.0004291e-05 -388.66465 0 863202 -388.66465 -388.66465 -3.6158014e-08 -3.3032304e-08 -2.15196e-07 1.3975426e-07 -388.66465 0 Loop time of 0.33123 on 1 procs for 586 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 = -388.663873645 -388.664651675 -388.664651675 Force two-norm initial, final = 0.330177 1.47227e-09 Force max component initial, final = 0.251154 2.59693e-10 Final line search alpha, max atom move = 1 2.59693e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26495 | 0.26495 | 0.26495 | 0.0 | 79.99 Neigh | 0.021206 | 0.021206 | 0.021206 | 0.0 | 6.40 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.58 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.13 Other | | 0.03272 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 863202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863202 -388.67036 -388.67036 51.08916 60.425091 17.789455 75.052934 -388.67036 0 863300 -388.67045 -388.67045 -0.020806343 0.10705489 -0.15326104 -0.016212874 -388.67045 0 863400 -388.67045 -388.67045 -0.11347576 -0.19090731 0.056449284 -0.20596927 -388.67045 0 863500 -388.67045 -388.67045 -0.21941611 -0.14358199 -0.26699884 -0.24766751 -388.67045 0 863600 -388.67045 -388.67045 -0.13698069 -0.12611107 -0.15944237 -0.12538864 -388.67045 0 863666 -388.67045 -388.67045 -0.024016044 -0.025498418 -0.021554814 -0.024994899 -388.67045 0 Loop time of 0.253705 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 = -388.670357953 -388.670453395 -388.670453395 Force two-norm initial, final = 0.119355 5.01206e-05 Force max component initial, final = 0.0901221 3.06201e-05 Final line search alpha, max atom move = 1 3.06201e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21148 | 0.21148 | 0.21148 | 0.0 | 83.36 Neigh | 0.0070355 | 0.0070355 | 0.0070355 | 0.0 | 2.77 Comm | 0.008791 | 0.008791 | 0.008791 | 0.0 | 3.47 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.12 Other | | 0.02604 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 863666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863666 -388.66384 -388.66384 -55.402812 -66.168932 -19.174802 -80.864703 -388.66384 0 863700 -388.66395 -388.66395 2.594416 20.001132 -9.5526929 -2.6651909 -388.66395 0 863800 -388.66396 -388.66396 0.78935141 0.98034145 0.47826714 0.90944565 -388.66396 0 863900 -388.66396 -388.66396 -0.069613725 -0.012185494 -0.077974642 -0.11868104 -388.66396 0 864000 -388.66396 -388.66396 -0.021635049 -0.021401114 -0.027355948 -0.016148083 -388.66396 0 864100 -388.66396 -388.66396 -0.0010480542 -0.0068772451 0.0031898354 0.00054324706 -388.66396 0 864200 -388.66396 -388.66396 -0.00043535592 0.0011286938 -0.0012072032 -0.0012275584 -388.66396 0 864300 -388.66396 -388.66396 -0.0073628232 -0.0096448324 -0.00566904 -0.0067745973 -388.66396 0 864382 -388.66396 -388.66396 -0.0010417393 -0.0010593512 -0.0010889531 -0.00097691364 -388.66396 0 Loop time of 0.38587 on 1 procs for 716 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 = -388.663844174 -388.663958323 -388.663958323 Force two-norm initial, final = 0.129379 2.26346e-06 Force max component initial, final = 0.097112 1.30755e-06 Final line search alpha, max atom move = 1 1.30755e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32464 | 0.32464 | 0.32464 | 0.0 | 84.13 Neigh | 0.0076888 | 0.0076888 | 0.0076888 | 0.0 | 1.99 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 3.41 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.13 Other | | 0.0398 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864382 -388.64602 -388.64602 -138.30629 -165.76246 -46.938507 -202.2179 -388.64602 0 864400 -388.64658 -388.64658 -8.6220369 -15.279747 8.1723974 -18.758761 -388.64658 0 864500 -388.64679 -388.64679 0.26614634 0.7659015 0.099932083 -0.067394545 -388.64679 0 864600 -388.6468 -388.6468 0.65634102 0.64239249 0.43524975 0.89138082 -388.6468 0 864700 -388.6468 -388.6468 0.03985446 0.19629754 -0.016928672 -0.059805489 -388.6468 0 864800 -388.6468 -388.6468 -0.0023552168 -0.008118649 0.011590149 -0.01053715 -388.6468 0 864887 -388.6468 -388.6468 0.00095423822 0.0016154882 -7.1774178e-05 0.0013190006 -388.6468 0 Loop time of 0.293002 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646023604 -388.646799052 -388.646799052 Force two-norm initial, final = 0.323521 2.88723e-06 Force max component initial, final = 0.242816 1.93941e-06 Final line search alpha, max atom move = 1 1.93941e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22889 | 0.22889 | 0.22889 | 0.0 | 78.12 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 8.60 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 3.65 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.13 Other | | 0.02778 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 864887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864887 -388.62065 -388.62065 -201.31985 -236.62405 -68.391987 -298.94351 -388.62065 0 864900 -388.62191 -388.62191 67.898657 85.684931 33.778499 84.23254 -388.62191 0 865000 -388.62274 -388.62274 12.904677 21.285294 5.5970158 11.83172 -388.62274 0 865100 -388.62276 -388.62276 1.0210918 1.9892632 0.72009591 0.35391644 -388.62276 0 865200 -388.62276 -388.62276 -1.1696048 -2.9981271 0.24247286 -0.75316001 -388.62276 0 865300 -388.62276 -388.62276 -0.31851016 -0.37606249 -0.30198253 -0.27748546 -388.62276 0 865400 -388.62276 -388.62276 0.0019964429 0.0014637236 0.0022303216 0.0022952835 -388.62276 0 865500 -388.62276 -388.62276 0.00018134015 0.00036700961 0.00016728696 9.7238694e-06 -388.62276 0 865600 -388.62276 -388.62276 -3.0211724e-07 1.6120885e-06 1.7540634e-05 -2.0059075e-05 -388.62276 0 865662 -388.62276 -388.62276 1.4957473e-06 4.3356134e-06 -2.6275677e-07 4.1438525e-07 -388.62276 0 Loop time of 0.42443 on 1 procs for 775 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 = -388.620652362 -388.622763326 -388.622763326 Force two-norm initial, final = 0.471943 6.83433e-09 Force max component initial, final = 0.358837 5.20239e-09 Final line search alpha, max atom move = 1 5.20239e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35138 | 0.35138 | 0.35138 | 0.0 | 82.79 Neigh | 0.015477 | 0.015477 | 0.015477 | 0.0 | 3.65 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 3.42 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.14 Other | | 0.04236 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865662 -388.59942 -388.59942 -414.2971 -544.40761 -169.01014 -529.47355 -388.59942 0 865700 -388.60776 -388.60776 -29.344283 -2.3281421 -17.078074 -68.626633 -388.60776 0 865800 -388.61167 -388.61167 -89.944025 -38.313886 -95.095864 -136.42232 -388.61167 0 865900 -388.61479 -388.61479 3.9971005 2.6156887 3.6042917 5.771321 -388.61479 0 866000 -388.61485 -388.61485 0.25960777 0.73440051 -0.14816262 0.19258543 -388.61485 0 866100 -388.61486 -388.61486 0.29504154 0.20198476 0.18141267 0.50172719 -388.61486 0 866200 -388.61486 -388.61486 0.11326458 -0.11955838 0.29263362 0.1667185 -388.61486 0 866300 -388.61486 -388.61486 0.06921505 0.025474531 0.10982068 0.072349935 -388.61486 0 866400 -388.61486 -388.61486 -0.00013929483 -0.02304189 0.016561061 0.0060629443 -388.61486 0 866500 -388.61486 -388.61486 1.276769e-05 -0.00029617578 0.0016911593 -0.0013566804 -388.61486 0 866564 -388.61486 -388.61486 0.00082824673 0.0016306702 0.00046103 0.00039304002 -388.61486 0 Loop time of 0.541287 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599421016 -388.614861353 -388.614861353 Force two-norm initial, final = 0.944962 2.12723e-06 Force max component initial, final = 0.653071 1.95074e-06 Final line search alpha, max atom move = 1 1.95074e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41276 | 0.41276 | 0.41276 | 0.0 | 76.26 Neigh | 0.058069 | 0.058069 | 0.058069 | 0.0 | 10.73 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 3.70 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.04969 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 203 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866564 -388.63474 -388.63474 -405.72605 -377.35515 -140.58799 -699.235 -388.63474 0 866600 -388.64733 -388.64733 -74.744335 4.0064979 -167.39228 -60.847227 -388.64733 0 866700 -388.64985 -388.64985 3.6365801 2.538148 -1.2673417 9.638934 -388.64985 0 866800 -388.64995 -388.64995 -2.2168074 -0.8143893 -2.2896759 -3.5463569 -388.64995 0 866900 -388.64995 -388.64995 -2.1188051 -3.5429973 -2.8256958 0.01227776 -388.64995 0 867000 -388.64995 -388.64995 -0.2968935 0.0091116818 -0.53356206 -0.36623011 -388.64995 0 867100 -388.64995 -388.64995 -0.0015225102 -0.31093776 0.17087416 0.13549606 -388.64995 0 867200 -388.64995 -388.64995 0.00019141784 -0.00021741638 0.00050177438 0.00028989552 -388.64995 0 867300 -388.64995 -388.64995 5.3605149e-05 2.7225632e-06 4.3085004e-06 0.00015378438 -388.64995 0 867400 -388.64995 -388.64995 -4.6011604e-08 -4.2208551e-08 -5.0416203e-08 -4.5410057e-08 -388.64995 0 867485 -388.64995 -388.64995 8.044199e-10 5.6920328e-10 7.4602965e-10 1.0980268e-09 -388.64995 0 Loop time of 0.51521 on 1 procs for 921 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 = -388.634744568 -388.649954353 -388.649954353 Force two-norm initial, final = 0.9858 3.63721e-12 Force max component initial, final = 0.836351 1.31363e-12 Final line search alpha, max atom move = 1 1.31363e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41796 | 0.41796 | 0.41796 | 0.0 | 81.12 Neigh | 0.027667 | 0.027667 | 0.027667 | 0.0 | 5.37 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.51 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.13 Other | | 0.05067 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14233 ave 14233 max 14233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14233 Ave neighs/atom = 122.698 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867485 -388.69585 -388.69585 -454.13383 -398.44806 -177.98456 -785.96887 -388.69585 0 867500 -388.70652 -388.70652 -300.47298 -541.77283 -289.05129 -70.594817 -388.70652 0 867600 -388.71032 -388.71032 0.759647 -1.8233317 -0.60917017 4.7114429 -388.71032 0 867700 -388.71045 -388.71045 3.5137897 4.834556 4.4610616 1.2457515 -388.71045 0 867800 -388.71045 -388.71045 0.19716344 0.20312759 0.21428219 0.17408055 -388.71045 0 867900 -388.71045 -388.71045 0.0082829411 -0.18703402 0.046841878 0.16504096 -388.71045 0 868000 -388.71045 -388.71045 0.00019343589 0.00037008526 0.0022208611 -0.0020106387 -388.71045 0 868100 -388.71045 -388.71045 2.8632004e-06 -3.4156258e-05 3.5072803e-05 7.6730558e-06 -388.71045 0 868200 -388.71045 -388.71045 -2.5951004e-07 -5.1807843e-07 7.9161874e-08 -3.3961358e-07 -388.71045 0 868300 -388.71045 -388.71045 1.1613603e-08 -5.569813e-08 3.8677708e-08 5.1861231e-08 -388.71045 0 868398 -388.71045 -388.71045 9.9177289e-09 1.0207467e-08 1.3582182e-08 5.9635373e-09 -388.71045 0 Loop time of 0.518772 on 1 procs for 913 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 = -388.695854694 -388.710454894 -388.710454894 Force two-norm initial, final = 1.10061 2.25578e-11 Force max component initial, final = 0.938813 1.62016e-11 Final line search alpha, max atom move = 1 1.62016e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41218 | 0.41218 | 0.41218 | 0.0 | 79.45 Neigh | 0.03712 | 0.03712 | 0.03712 | 0.0 | 7.16 Comm | 0.018464 | 0.018464 | 0.018464 | 0.0 | 3.56 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.13 Other | | 0.05022 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868398 -388.78527 -388.78527 -385.58912 -344.08398 -195.68583 -616.99756 -388.78527 0 868400 -388.78559 -388.78559 -48.845036 -87.897358 -170.99488 112.35713 -388.78559 0 868500 -388.79685 -388.79685 -65.937384 -49.647791 -96.842523 -51.321838 -388.79685 0 868600 -388.79693 -388.79693 -0.20176588 -0.40585782 0.71561796 -0.91505778 -388.79693 0 868700 -388.79693 -388.79693 1.8543135 2.1223741 2.0807823 1.3597843 -388.79693 0 868800 -388.79693 -388.79693 -0.010978239 -0.05876803 0.074606203 -0.048772889 -388.79693 0 868900 -388.79693 -388.79693 0.00011386063 -7.2260213e-05 0.00057890371 -0.0001650616 -388.79693 0 869000 -388.79693 -388.79693 8.3232736e-07 -2.5838041e-06 -3.5249744e-05 4.0330531e-05 -388.79693 0 869100 -388.79693 -388.79693 -4.0311138e-07 4.4308644e-08 -9.9988977e-07 -2.5375303e-07 -388.79693 0 869200 -388.79693 -388.79693 -9.951638e-09 -3.4686817e-08 8.4872153e-09 -3.6553125e-09 -388.79693 0 869251 -388.79693 -388.79693 1.6805165e-09 5.4190945e-09 -2.0079103e-09 1.6303652e-09 -388.79693 0 Loop time of 0.483601 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 = -388.785265892 -388.796933929 -388.796933929 Force two-norm initial, final = 0.90988 2.18039e-11 Force max component initial, final = 0.736032 6.45788e-12 Final line search alpha, max atom move = 1 6.45788e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39214 | 0.39214 | 0.39214 | 0.0 | 81.09 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 5.40 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 3.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.0476 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 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 : 869251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869251 -388.88949 -388.88949 -300.26803 -205.6353 -143.43522 -551.73356 -388.88949 0 869300 -388.89918 -388.89918 70.567166 46.985742 64.182419 100.53334 -388.89918 0 869400 -388.90069 -388.90069 -11.873453 -3.3473616 -3.579767 -28.693232 -388.90069 0 869500 -388.90073 -388.90073 -7.3730395 -2.8049235 -4.7341091 -14.580086 -388.90073 0 869600 -388.90073 -388.90073 0.1949101 0.11588024 0.017889223 0.45096082 -388.90073 0 869700 -388.90073 -388.90073 0.048399756 -0.070358034 0.086390706 0.1291666 -388.90073 0 869800 -388.90073 -388.90073 0.034618351 0.06372611 0.014058906 0.026070037 -388.90073 0 869900 -388.90073 -388.90073 0.10898447 0.059433105 0.18379701 0.083723299 -388.90073 0 870000 -388.90073 -388.90073 -0.00064503703 -0.00090183483 -0.00010265533 -0.00093062093 -388.90073 0 870100 -388.90073 -388.90073 -0.002770779 -0.0030214804 -0.0029414717 -0.002349385 -388.90073 0 870200 -388.90073 -388.90073 5.7197445e-06 1.14136e-05 6.0130301e-06 -2.6739617e-07 -388.90073 0 870300 -388.90073 -388.90073 3.2716789e-09 -1.9699535e-08 1.100237e-08 1.8512201e-08 -388.90073 0 870400 -388.90073 -388.90073 -2.1366013e-08 -1.9333793e-08 -2.6380348e-08 -1.8383898e-08 -388.90073 0 870500 -388.90073 -388.90073 -3.7397575e-08 -3.6990463e-08 -5.3592334e-08 -2.1609927e-08 -388.90073 0 870600 -388.90073 -388.90073 9.2598795e-09 -1.2339995e-08 2.5198706e-08 1.4920928e-08 -388.90073 0 870700 -388.90073 -388.90073 3.6884395e-08 5.6230658e-08 -4.8820024e-09 5.9304529e-08 -388.90073 0 870744 -388.90073 -388.90073 6.2611217e-10 6.688052e-10 1.1332999e-10 1.0962013e-09 -388.90073 0 Loop time of 0.842762 on 1 procs for 1493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889487169 -388.900733367 -388.900733367 Force two-norm initial, final = 0.767464 4.47834e-12 Force max component initial, final = 0.657507 1.30664e-12 Final line search alpha, max atom move = 1 1.30664e-12 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68743 | 0.68743 | 0.68743 | 0.0 | 81.57 Neigh | 0.041682 | 0.041682 | 0.041682 | 0.0 | 4.95 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 3.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.13 Other | | 0.08301 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870744 -389.01219 -389.01219 -443.28914 -301.86974 -145.99395 -882.00372 -389.01219 0 870800 -389.02558 -389.02558 57.508085 32.272505 121.81162 18.440128 -389.02558 0 870900 -389.02613 -389.02613 13.848688 18.154431 4.3614352 19.030198 -389.02613 0 871000 -389.02618 -389.02618 -1.5808476 -1.9653871 -0.46539455 -2.3117612 -389.02618 0 871100 -389.02619 -389.02619 0.71928655 0.63987485 -1.4903828 3.0083676 -389.02619 0 871200 -389.02619 -389.02619 0.48343414 0.73177065 0.00028108409 0.71825067 -389.02619 0 871300 -389.02619 -389.02619 0.48053537 0.83372222 0.57000637 0.037877527 -389.02619 0 871400 -389.02619 -389.02619 0.11463213 0.29647025 -0.19192585 0.239352 -389.02619 0 871500 -389.02619 -389.02619 -0.01069553 -0.10655006 -0.2687469 0.34321037 -389.02619 0 871600 -389.02619 -389.02619 0.0054539196 0.0081025987 -0.010195766 0.018454926 -389.02619 0 871616 -389.02619 -389.02619 -0.003622011 -0.0049560777 -0.0031523353 -0.0027576199 -389.02619 0 Loop time of 0.520069 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012192063 -389.026188822 -389.026188822 Force two-norm initial, final = 1.16543 1.18856e-05 Force max component initial, final = 1.05003 5.89362e-06 Final line search alpha, max atom move = 1 5.89362e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40756 | 0.40756 | 0.40756 | 0.0 | 78.37 Neigh | 0.044335 | 0.044335 | 0.044335 | 0.0 | 8.52 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 3.61 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04867 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871616 -389.1509 -389.1509 -351.07479 -178.31222 -96.143255 -778.7689 -389.1509 0 871700 -389.16083 -389.16083 -13.610117 -17.710708 -13.986752 -9.1328909 -389.16083 0 871800 -389.161 -389.161 -0.99968914 0.54961127 -2.4535164 -1.0951623 -389.161 0 871900 -389.16101 -389.16101 0.21499427 0.43865131 1.4293671 -1.2230355 -389.16101 0 872000 -389.16102 -389.16102 1.0051163 1.5112057 1.1797888 0.32435455 -389.16102 0 872100 -389.16102 -389.16102 -0.0072942471 -0.051200569 0.050224402 -0.020906574 -389.16102 0 872200 -389.16102 -389.16102 -0.030252482 -0.05001641 -0.0063543416 -0.034386694 -389.16102 0 872300 -389.16102 -389.16102 -0.00085705369 0.0044472849 0.032789187 -0.039807633 -389.16102 0 872400 -389.16102 -389.16102 0.0009536575 -0.0021774051 0.0064072384 -0.0013688608 -389.16102 0 872429 -389.16102 -389.16102 -2.5098111e-05 0.00035089225 -0.00018619475 -0.00023999184 -389.16102 0 Loop time of 0.48265 on 1 procs for 813 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 = -389.150901368 -389.161015325 -389.161015325 Force two-norm initial, final = 1.00516 7.79407e-07 Force max component initial, final = 0.926205 4.16969e-07 Final line search alpha, max atom move = 1 4.16969e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38008 | 0.38008 | 0.38008 | 0.0 | 78.75 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 8.28 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.55 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04476 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872429 -389.28774 -389.28774 -280.63787 -109.09407 -70.09515 -662.72438 -389.28774 0 872500 -389.29537 -389.29537 0.19815713 -39.044081 52.568419 -12.929867 -389.29537 0 872600 -389.29551 -389.29551 4.4715775 7.9083682 2.60516 2.9012042 -389.29551 0 872700 -389.29551 -389.29551 0.94419908 1.541428 -0.034753924 1.3259232 -389.29551 0 872800 -389.29551 -389.29551 0.063368032 0.067646778 0.07404278 0.048414539 -389.29551 0 872900 -389.29551 -389.29551 -0.22637203 0.028394418 -0.079894223 -0.62761628 -389.29551 0 873000 -389.29551 -389.29551 0.00089343538 0.00398479 -0.0053269995 0.0040225157 -389.29551 0 873052 -389.29551 -389.29551 0.00029867076 0.00086824877 4.1108983e-05 -1.334548e-05 -389.29551 0 Loop time of 0.366638 on 1 procs for 623 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 = -389.287743822 -389.295511752 -389.295511752 Force two-norm initial, final = 0.852977 1.04916e-06 Force max component initial, final = 0.787652 1.03119e-06 Final line search alpha, max atom move = 1 1.03119e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29095 | 0.29095 | 0.29095 | 0.0 | 79.36 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 7.63 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 3.50 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.13 Other | | 0.03431 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873052 -389.41308 -389.41308 -171.48769 21.03151 -12.195828 -523.29875 -389.41308 0 873100 -389.41822 -389.41822 7.6563394 43.581379 -19.377037 -1.2353243 -389.41822 0 873200 -389.41839 -389.41839 -2.5277757 -3.0865753 -2.8167037 -1.6800482 -389.41839 0 873300 -389.4184 -389.4184 0.11471186 0.027241985 0.15088013 0.16601347 -389.4184 0 873400 -389.4184 -389.4184 0.20822116 0.36848962 0.09180536 0.16436848 -389.4184 0 873500 -389.4184 -389.4184 -0.01985393 -0.11427177 -0.01513568 0.069845663 -389.4184 0 873600 -389.4184 -389.4184 -0.00025747272 -0.00028217023 -0.0003240039 -0.00016624404 -389.4184 0 873610 -389.4184 -389.4184 0.0028128388 0.0030670292 0.0017958687 0.0035756186 -389.4184 0 Loop time of 0.326626 on 1 procs for 558 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413082997 -389.418397547 -389.418397547 Force two-norm initial, final = 0.668715 5.99604e-06 Force max component initial, final = 0.62163 4.24871e-06 Final line search alpha, max atom move = 1 4.24871e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26034 | 0.26034 | 0.26034 | 0.0 | 79.71 Neigh | 0.023728 | 0.023728 | 0.023728 | 0.0 | 7.26 Comm | 0.011485 | 0.011485 | 0.011485 | 0.0 | 3.52 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.13 Other | | 0.03059 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 873610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873610 -389.51596 -389.51596 -84.699342 102.97366 30.107382 -387.17907 -389.51596 0 873700 -389.51873 -389.51873 -7.5552184 -8.2453726 -5.2305628 -9.1897198 -389.51873 0 873800 -389.51876 -389.51876 -0.30229206 -0.31197152 -0.26518782 -0.32971683 -389.51876 0 873900 -389.51876 -389.51876 -0.14420252 -0.27463562 0.066768106 -0.22474005 -389.51876 0 874000 -389.51876 -389.51876 7.4869234e-05 -7.5717415e-06 0.00061495358 -0.00038277414 -389.51876 0 874100 -389.51876 -389.51876 -0.00022663055 -0.0034545968 -0.00090486332 0.0036795684 -389.51876 0 874200 -389.51876 -389.51876 -1.6024604e-05 -2.3465358e-05 3.8480702e-05 -6.3089156e-05 -389.51876 0 874300 -389.51876 -389.51876 2.264974e-07 -1.7203855e-06 7.450493e-07 1.6548284e-06 -389.51876 0 874400 -389.51876 -389.51876 -3.9738889e-09 -5.2869836e-10 -4.3439063e-09 -7.0490621e-09 -389.51876 0 874446 -389.51876 -389.51876 7.3871262e-10 -1.8664267e-09 3.860167e-10 3.6965479e-09 -389.51876 0 Loop time of 0.474547 on 1 procs for 836 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 = -389.515961902 -389.518755916 -389.518755916 Force two-norm initial, final = 0.511219 7.6172e-12 Force max component initial, final = 0.459785 4.39111e-12 Final line search alpha, max atom move = 1 4.39111e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39084 | 0.39084 | 0.39084 | 0.0 | 82.36 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 4.45 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.13 Other | | 0.04588 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 874446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874446 -389.58698 -389.58698 -98.538923 51.325098 40.019949 -386.96182 -389.58698 0 874500 -389.58871 -389.58871 8.103555 8.261584 8.2173364 7.8317445 -389.58871 0 874600 -389.58874 -389.58874 2.5275449 0.89539984 6.0065137 0.6807211 -389.58874 0 874700 -389.58876 -389.58876 -0.30406211 -0.58130432 -0.63704621 0.30616419 -389.58876 0 874800 -389.58876 -389.58876 -0.19028453 -0.13936386 -0.089619443 -0.34187029 -389.58876 0 874900 -389.58876 -389.58876 -7.1298486e-05 0.0005173597 -0.00028658732 -0.00044466784 -389.58876 0 875000 -389.58876 -389.58876 -6.8923006e-07 6.4842956e-06 -1.561807e-05 7.0660838e-06 -389.58876 0 875100 -389.58876 -389.58876 -1.4523702e-07 5.0708438e-07 -1.7821494e-07 -7.6458051e-07 -389.58876 0 875200 -389.58876 -389.58876 3.4518407e-08 -7.9591107e-08 7.9289713e-08 1.0385661e-07 -389.58876 0 875235 -389.58876 -389.58876 2.0922496e-10 6.3752129e-09 -6.4638228e-09 7.162848e-10 -389.58876 0 Loop time of 0.443302 on 1 procs for 789 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 = -389.586977354 -389.588760129 -389.588760129 Force two-norm initial, final = 0.48264 1.12723e-11 Force max component initial, final = 0.459464 7.67322e-12 Final line search alpha, max atom move = 1 7.67322e-12 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36615 | 0.36615 | 0.36615 | 0.0 | 82.60 Neigh | 0.018553 | 0.018553 | 0.018553 | 0.0 | 4.19 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 3.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.13 Other | | 0.04292 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 65 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 : 875235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875235 -389.62644 -389.62644 -49.189203 -7.4056278 57.484362 -197.64634 -389.62644 0 875300 -389.62683 -389.62683 -2.4169336 -0.81906853 -2.9925318 -3.4392004 -389.62683 0 875400 -389.62684 -389.62684 1.2022151 0.9409972 2.1482242 0.51742402 -389.62684 0 875500 -389.62684 -389.62684 0.44545108 0.017108311 0.54259267 0.77665226 -389.62684 0 875600 -389.62684 -389.62684 0.097292381 0.050633753 0.080467539 0.16077585 -389.62684 0 875700 -389.62684 -389.62684 0.055472216 -0.01188752 0.11078397 0.067520202 -389.62684 0 875800 -389.62684 -389.62684 0.074669365 0.07793574 0.065889393 0.080182961 -389.62684 0 875900 -389.62684 -389.62684 0.050898581 0.027804131 0.08990074 0.034990872 -389.62684 0 876000 -389.62684 -389.62684 -0.00017040124 -0.00018938561 0.00058245626 -0.00090427437 -389.62684 0 876100 -389.62684 -389.62684 -3.5318696e-06 -2.0693376e-05 -9.291004e-06 1.9388772e-05 -389.62684 0 876200 -389.62684 -389.62684 1.4888139e-06 1.1456802e-06 1.7338562e-06 1.5869054e-06 -389.62684 0 876300 -389.62684 -389.62684 1.9839227e-09 6.6591107e-08 7.7369648e-09 -6.8376304e-08 -389.62684 0 876400 -389.62684 -389.62684 -6.2326673e-09 -9.8950022e-09 -8.4864515e-10 -7.9543546e-09 -389.62684 0 876437 -389.62684 -389.62684 -1.2771164e-09 -1.2608228e-09 -1.2223422e-09 -1.3481841e-09 -389.62684 0 Loop time of 0.666332 on 1 procs for 1202 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 = -389.626443901 -389.626843585 -389.626843585 Force two-norm initial, final = 0.250356 2.91078e-12 Force max component initial, final = 0.234644 1.60081e-12 Final line search alpha, max atom move = 1 1.60081e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56035 | 0.56035 | 0.56035 | 0.0 | 84.10 Neigh | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.31 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 3.35 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.13 Other | | 0.0672 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 876437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876437 -389.63814 -389.63814 -5.7475662 -39.439378 64.576047 -42.379368 -389.63814 0 876500 -389.63815 -389.63815 -0.3318676 -1.1496702 0.67634265 -0.52227527 -389.63815 0 876600 -389.63815 -389.63815 -0.12539615 0.03327719 0.0048748862 -0.41434051 -389.63815 0 876700 -389.63815 -389.63815 -0.59531413 -0.2305515 -0.3617764 -1.1936145 -389.63815 0 876800 -389.63815 -389.63815 -0.044813151 -0.37685214 0.088739123 0.15367356 -389.63815 0 876900 -389.63815 -389.63815 1.4124759e-05 5.6162662e-05 -0.00022915557 0.00021536719 -389.63815 0 876993 -389.63815 -389.63815 -4.6456757e-07 -1.6174318e-06 1.1951178e-06 -9.7138869e-07 -389.63815 0 Loop time of 0.305028 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 = -389.638137266 -389.638154523 -389.638154523 Force two-norm initial, final = 0.103237 1.68813e-08 Force max component initial, final = 0.0766585 4.78869e-09 Final line search alpha, max atom move = 1 4.78869e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25949 | 0.25949 | 0.25949 | 0.0 | 85.07 Neigh | 0.0040627 | 0.0040627 | 0.0040627 | 0.0 | 1.33 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 3.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.13 Other | | 0.03088 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 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 : 876993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876993 -389.62801 -389.62801 21.431943 -58.807257 71.835433 51.267654 -389.62801 0 877000 -389.62804 -389.62804 -9.5856064 -14.974356 -4.4356656 -9.3467978 -389.62804 0 877100 -389.62805 -389.62805 0.0062871558 0.033808162 -0.0017140488 -0.013232646 -389.62805 0 877200 -389.62805 -389.62805 -0.019247409 -0.032442866 0.053756799 -0.07905616 -389.62805 0 877300 -389.62805 -389.62805 -0.0001150356 -7.6807407e-05 0.00013437941 -0.0004026788 -389.62805 0 877400 -389.62805 -389.62805 -1.1075781e-05 -8.5650617e-06 -2.6416304e-06 -2.202065e-05 -389.62805 0 877495 -389.62805 -389.62805 1.3483731e-09 3.9395826e-10 -1.0379065e-09 4.6890674e-09 -389.62805 0 Loop time of 0.272862 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628010936 -389.628047335 -389.628047335 Force two-norm initial, final = 0.126945 9.337e-12 Force max component initial, final = 0.0852754 5.56624e-12 Final line search alpha, max atom move = 1 5.56624e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23381 | 0.23381 | 0.23381 | 0.0 | 85.69 Neigh | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.66 Comm | 0.0090342 | 0.0090342 | 0.0090342 | 0.0 | 3.31 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.15 Other | | 0.02777 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 877495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877495 -389.60268 -389.60268 42.892898 -93.433752 76.415813 145.69663 -389.60268 0 877500 -389.60276 -389.60276 59.61338 -81.724381 67.600617 192.9639 -389.60276 0 877600 -389.60288 -389.60288 1.2243874 0.79792231 1.1262171 1.7490227 -389.60288 0 877700 -389.60288 -389.60288 0.28120372 0.58596741 0.53212814 -0.27448441 -389.60288 0 877800 -389.60288 -389.60288 0.052026843 0.042425194 0.066495839 0.047159497 -389.60288 0 877900 -389.60288 -389.60288 0.014143615 0.0096262616 0.01517321 0.017631375 -389.60288 0 878000 -389.60288 -389.60288 0.00060163566 0.00058070408 0.00012915888 0.001095044 -389.60288 0 878100 -389.60288 -389.60288 2.4810092e-07 1.3891556e-08 -4.699167e-08 7.7740287e-07 -389.60288 0 878181 -389.60288 -389.60288 -1.3296906e-08 6.7991845e-09 -6.7216178e-07 6.2547188e-07 -389.60288 0 Loop time of 0.377667 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602676058 -389.602879323 -389.602879323 Force two-norm initial, final = 0.228234 1.24584e-09 Force max component initial, final = 0.17296 7.97936e-10 Final line search alpha, max atom move = 1 7.97936e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31965 | 0.31965 | 0.31965 | 0.0 | 84.64 Neigh | 0.0075631 | 0.0075631 | 0.0075631 | 0.0 | 2.00 Comm | 0.012435 | 0.012435 | 0.012435 | 0.0 | 3.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.03745 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 878181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878181 -389.56879 -389.56879 26.188525 -162.35224 51.908737 189.00908 -389.56879 0 878200 -389.56905 -389.56905 1.497565 6.2771241 -16.955474 15.171044 -389.56905 0 878300 -389.56909 -389.56909 -2.8448087 -1.2877617 -2.6693027 -4.5773619 -389.56909 0 878400 -389.5691 -389.5691 -0.15615913 -2.5035719 2.4565026 -0.42140809 -389.5691 0 878500 -389.5691 -389.5691 -0.0025175055 0.012542949 -0.0079366509 -0.012158814 -389.5691 0 878594 -389.5691 -389.5691 -4.0159251e-05 0.001114507 0.001481293 -0.0027162778 -389.5691 0 Loop time of 0.233281 on 1 procs for 413 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 = -389.568791692 -389.569097166 -389.569097166 Force two-norm initial, final = 0.305794 5.72111e-06 Force max component initial, final = 0.22439 3.22412e-06 Final line search alpha, max atom move = 1 3.22412e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1922 | 0.1922 | 0.1922 | 0.0 | 82.39 Neigh | 0.010358 | 0.010358 | 0.010358 | 0.0 | 4.44 Comm | 0.0078402 | 0.0078402 | 0.0078402 | 0.0 | 3.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.13 Other | | 0.02254 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 878594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878594 -389.53179 -389.53179 -26.180665 -236.68733 5.0119863 153.13335 -389.53179 0 878600 -389.53194 -389.53194 -21.483394 -22.386365 -11.752124 -30.311694 -389.53194 0 878700 -389.53201 -389.53201 1.5841783 1.0211671 2.2991161 1.4322517 -389.53201 0 878800 -389.53201 -389.53201 -0.36177859 0.081719275 -1.0312531 -0.13580192 -389.53201 0 878900 -389.53201 -389.53201 -0.19413888 -0.30020949 -0.53877345 0.25656629 -389.53201 0 879000 -389.53201 -389.53201 0.61177549 0.60869927 0.40296316 0.82366403 -389.53201 0 879100 -389.53201 -389.53201 0.091256846 -0.028069248 0.073525384 0.2283144 -389.53201 0 879200 -389.53201 -389.53201 0.027699923 0.02101556 0.029589667 0.032494541 -389.53201 0 879300 -389.53201 -389.53201 -0.05958997 -0.061915472 -0.059790088 -0.057064351 -389.53201 0 879375 -389.53201 -389.53201 0.0079591615 0.0070561655 0.015726276 0.0010950433 -389.53201 0 Loop time of 0.438051 on 1 procs for 781 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 = -389.531786473 -389.532012169 -389.532012169 Force two-norm initial, final = 0.33663 2.05453e-05 Force max component initial, final = 0.281003 1.86702e-05 Final line search alpha, max atom move = 1 1.86702e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36282 | 0.36282 | 0.36282 | 0.0 | 82.83 Neigh | 0.017109 | 0.017109 | 0.017109 | 0.0 | 3.91 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.38 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04268 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 879375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879375 -389.49484 -389.49484 -60.761943 -203.18651 -47.472039 68.37272 -389.49484 0 879400 -389.49492 -389.49492 -1.7073683 -1.973468 -1.5298117 -1.6188251 -389.49492 0 879500 -389.49493 -389.49493 1.2580656 0.8911137 1.8013852 1.0816981 -389.49493 0 879600 -389.49493 -389.49493 0.43865264 0.8710967 0.18884348 0.25601774 -389.49493 0 879700 -389.49493 -389.49493 0.36890938 0.40899163 0.37858365 0.31915285 -389.49493 0 879800 -389.49493 -389.49493 -0.10837025 -0.15686327 -0.061410148 -0.10683733 -389.49493 0 879900 -389.49493 -389.49493 4.0212001e-05 -0.00017370507 0.00024414789 5.019319e-05 -389.49493 0 880000 -389.49493 -389.49493 1.2334323e-05 2.2432254e-05 1.0674348e-05 3.8963676e-06 -389.49493 0 880048 -389.49493 -389.49493 -1.4444091e-07 9.9457122e-07 -1.2269097e-06 -2.0098423e-07 -389.49493 0 Loop time of 0.369479 on 1 procs for 673 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 = -389.494835862 -389.49492941 -389.49492941 Force two-norm initial, final = 0.262068 1.94503e-09 Force max component initial, final = 0.241227 1.45655e-09 Final line search alpha, max atom move = 1 1.45655e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31442 | 0.31442 | 0.31442 | 0.0 | 85.10 Neigh | 0.0057144 | 0.0057144 | 0.0057144 | 0.0 | 1.55 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.27 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.14 Other | | 0.03666 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 880048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880048 -389.46158 -389.46158 11.563881 -44.028242 -42.039291 120.75918 -389.46158 0 880100 -389.46173 -389.46173 -1.4010219 -1.6323841 -1.262599 -1.3080826 -389.46173 0 880200 -389.46173 -389.46173 -0.16457442 -0.68585868 0.21582452 -0.023689093 -389.46173 0 880300 -389.46173 -389.46173 0.17261632 0.099330606 0.27046507 0.14805327 -389.46173 0 880400 -389.46173 -389.46173 0.00031565656 -0.0010587271 0.0013524373 0.00065325944 -389.46173 0 880500 -389.46173 -389.46173 5.9198983e-05 5.1288029e-05 5.841712e-05 6.78918e-05 -389.46173 0 880600 -389.46173 -389.46173 9.1619641e-07 1.3159043e-06 8.376909e-07 5.9499399e-07 -389.46173 0 880700 -389.46173 -389.46173 -1.6622425e-10 7.514349e-10 -2.0929131e-10 -1.0408163e-09 -389.46173 0 880723 -389.46173 -389.46173 -3.5953105e-09 -3.02885e-09 -5.6438751e-09 -2.1132064e-09 -389.46173 0 Loop time of 0.373229 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461579205 -389.461731198 -389.461731198 Force two-norm initial, final = 0.164476 9.45103e-12 Force max component initial, final = 0.143359 6.701e-12 Final line search alpha, max atom move = 1 6.701e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31489 | 0.31489 | 0.31489 | 0.0 | 84.37 Neigh | 0.0086801 | 0.0086801 | 0.0086801 | 0.0 | 2.33 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 3.28 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.03679 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 880723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880723 -389.43733 -389.43733 103.00011 172.98922 -25.010004 161.02113 -389.43733 0 880800 -389.43757 -389.43757 -1.1473733 -0.66346529 -1.0394464 -1.7392083 -389.43757 0 880900 -389.43758 -389.43758 -0.16366018 -0.50312969 0.27676058 -0.26461143 -389.43758 0 881000 -389.43758 -389.43758 -0.091813847 -0.27635536 0.087105857 -0.086192034 -389.43758 0 881100 -389.43758 -389.43758 0.011326201 0.0079963355 0.013332174 0.012650094 -389.43758 0 881200 -389.43758 -389.43758 6.7733563e-05 0.00023815037 -4.6310985e-05 1.1361304e-05 -389.43758 0 881300 -389.43758 -389.43758 -7.9805627e-08 -3.7740956e-07 -1.3223006e-06 1.4602933e-06 -389.43758 0 881369 -389.43758 -389.43758 -5.5828035e-06 -7.3098454e-06 -5.8571805e-06 -3.5813845e-06 -389.43758 0 Loop time of 0.356294 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437332373 -389.43757576 -389.43757576 Force two-norm initial, final = 0.285178 1.19851e-08 Force max component initial, final = 0.205371 8.67767e-09 Final line search alpha, max atom move = 1 8.67767e-09 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30221 | 0.30221 | 0.30221 | 0.0 | 84.82 Neigh | 0.0059264 | 0.0059264 | 0.0059264 | 0.0 | 1.66 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 3.31 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.13 Other | | 0.03582 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 881369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881369 -389.42199 -389.42199 48.554957 59.872442 -34.377571 120.17 -389.42199 0 881400 -389.42207 -389.42207 -2.0585526 -2.5171381 -2.6050207 -1.0534989 -389.42207 0 881500 -389.42208 -389.42208 1.1967159 1.355311 2.7285042 -0.49366763 -389.42208 0 881600 -389.42208 -389.42208 0.75753898 1.8251324 -0.10338347 0.55086798 -389.42208 0 881700 -389.42208 -389.42208 0.61039239 -0.16189321 0.58861947 1.4044509 -389.42208 0 881800 -389.42208 -389.42208 0.010654002 -0.018653392 0.0057514751 0.044863923 -389.42208 0 881900 -389.42208 -389.42208 0.0055547654 0.015046215 -0.0066275898 0.0082456704 -389.42208 0 882000 -389.42208 -389.42208 0.00036183998 0.00044082605 0.0003706322 0.0002740617 -389.42208 0 882100 -389.42208 -389.42208 2.5009287e-06 5.3047586e-06 -7.3538333e-09 2.2053814e-06 -389.42208 0 882200 -389.42208 -389.42208 -2.2598926e-06 -1.9985213e-06 -2.4518774e-06 -2.329279e-06 -389.42208 0 882300 -389.42208 -389.42208 -7.912525e-09 -8.1786183e-10 -1.3912365e-08 -9.0073478e-09 -389.42208 0 882329 -389.42208 -389.42208 9.5573798e-10 -1.1626791e-09 5.2400658e-10 3.5058864e-09 -389.42208 0 Loop time of 0.532167 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421987663 -389.42207969 -389.42207969 Force two-norm initial, final = 0.165789 4.73553e-12 Force max component initial, final = 0.142684 4.1625e-12 Final line search alpha, max atom move = 1 4.1625e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44838 | 0.44838 | 0.44838 | 0.0 | 84.25 Neigh | 0.011971 | 0.011971 | 0.011971 | 0.0 | 2.25 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.33 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.13 Other | | 0.05325 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 882329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882329 -389.40845 -389.40845 34.36093 1.7057528 -11.919309 113.29635 -389.40845 0 882400 -389.40851 -389.40851 10.946546 4.3347164 17.528495 10.976427 -389.40851 0 882500 -389.40852 -389.40852 0.21368081 0.30611928 -0.12199011 0.45691324 -389.40852 0 882600 -389.40852 -389.40852 0.247245 0.32938339 0.3956238 0.016727802 -389.40852 0 882700 -389.40852 -389.40852 0.017139306 0.032267874 0.0090790573 0.010070987 -389.40852 0 882800 -389.40852 -389.40852 0.00073953561 -0.0073388523 0.010051715 -0.00049425546 -389.40852 0 882900 -389.40852 -389.40852 9.7526287e-06 -1.9157597e-05 4.6999029e-05 1.4164543e-06 -389.40852 0 883000 -389.40852 -389.40852 3.522239e-07 1.9384963e-06 1.6534948e-07 -1.0471741e-06 -389.40852 0 883100 -389.40852 -389.40852 -4.5883899e-09 4.1904625e-07 3.1810173e-07 -7.5091315e-07 -389.40852 0 883200 -389.40852 -389.40852 2.7516098e-09 2.3083859e-09 4.9197643e-09 1.0266791e-09 -389.40852 0 883224 -389.40852 -389.40852 2.5239033e-09 4.4990936e-09 1.9111322e-09 1.1614839e-09 -389.40852 0 Loop time of 0.485042 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408447955 -389.408516426 -389.408516426 Force two-norm initial, final = 0.136115 7.57677e-12 Force max component initial, final = 0.134532 5.34272e-12 Final line search alpha, max atom move = 1 5.34272e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41182 | 0.41182 | 0.41182 | 0.0 | 84.90 Neigh | 0.006377 | 0.006377 | 0.006377 | 0.0 | 1.31 Comm | 0.016275 | 0.016275 | 0.016275 | 0.0 | 3.36 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.14 Other | | 0.04977 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 883224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883224 -389.39744 -389.39744 10.550648 -77.08464 8.2970817 100.4395 -389.39744 0 883300 -389.3975 -389.3975 2.8932894 3.3386723 4.2386566 1.1025392 -389.3975 0 883400 -389.3975 -389.3975 0.67912244 0.73137503 0.68043261 0.62555969 -389.3975 0 883500 -389.3975 -389.3975 1.9951217e-06 0.0076696883 -0.0018577642 -0.0058059387 -389.3975 0 883600 -389.3975 -389.3975 -0.0089058427 -0.011823682 -0.0083113514 -0.0065824945 -389.3975 0 883700 -389.3975 -389.3975 -0.00032456194 -0.00023967891 -0.00045524282 -0.00027876409 -389.3975 0 883800 -389.3975 -389.3975 6.8615819e-08 -4.6452864e-07 -1.0201468e-06 1.6905229e-06 -389.3975 0 883844 -389.3975 -389.3975 9.5295332e-10 -3.484234e-09 1.408121e-08 -7.7381157e-09 -389.3975 0 Loop time of 0.334735 on 1 procs for 620 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 = -389.397442218 -389.397497761 -389.397497761 Force two-norm initial, final = 0.151142 2.54342e-11 Force max component initial, final = 0.119272 1.67218e-11 Final line search alpha, max atom move = 1 1.67218e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28361 | 0.28361 | 0.28361 | 0.0 | 84.73 Neigh | 0.0058465 | 0.0058465 | 0.0058465 | 0.0 | 1.75 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 3.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.14 Other | | 0.03361 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 883844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883844 -389.39554 -389.39554 -43.856113 -188.9523 0.82851994 56.555444 -389.39554 0 883900 -389.39561 -389.39561 -1.0451376 -1.8325281 -1.8337296 0.53084475 -389.39561 0 884000 -389.39561 -389.39561 -0.29460076 0.26520274 -0.51052067 -0.63848435 -389.39561 0 884100 -389.39561 -389.39561 -0.33479244 -0.22752945 -0.82695553 0.050107651 -389.39561 0 884200 -389.39561 -389.39561 0.75530066 1.9165184 0.45409726 -0.10471371 -389.39561 0 884300 -389.39561 -389.39561 0.014363622 0.021771987 0.014961292 0.0063575876 -389.39561 0 884400 -389.39561 -389.39561 0.0018009129 -0.01516081 0.0047896273 0.015773921 -389.39561 0 884500 -389.39561 -389.39561 -0.0087732767 -0.013690759 -0.0081413616 -0.0044877096 -389.39561 0 884600 -389.39561 -389.39561 2.1499952e-07 -2.9187932e-06 8.4790382e-07 2.715888e-06 -389.39561 0 884697 -389.39561 -389.39561 1.7396643e-09 -2.0432527e-07 1.7848533e-07 3.1058931e-08 -389.39561 0 Loop time of 0.456988 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395536853 -389.395608236 -389.395608236 Force two-norm initial, final = 0.235435 3.25786e-10 Force max component initial, final = 0.224385 2.42687e-10 Final line search alpha, max atom move = 1 2.42687e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3903 | 0.3903 | 0.3903 | 0.0 | 85.41 Neigh | 0.0045586 | 0.0045586 | 0.0045586 | 0.0 | 1.00 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 3.30 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.14 Other | | 0.04634 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884697 -389.4026 -389.4026 54.796663 31.175494 20.102744 113.11175 -389.4026 0 884700 -389.40261 -389.40261 13.368044 13.599553 13.91571 12.58887 -389.40261 0 884800 -389.40267 -389.40267 0.033172852 0.062091149 -0.29795658 0.33538399 -389.40267 0 884900 -389.40267 -389.40267 0.25647004 0.2608757 0.43159834 0.076936069 -389.40267 0 885000 -389.40267 -389.40267 0.2029498 0.23496973 -0.061102472 0.43498213 -389.40267 0 885100 -389.40267 -389.40267 -0.0014123308 -0.0048514636 -0.0008423802 0.0014568515 -389.40267 0 885131 -389.40267 -389.40267 0.035273811 0.049445888 0.058421072 -0.0020455266 -389.40267 0 Loop time of 0.243425 on 1 procs for 434 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 = -389.402598519 -389.402668894 -389.402668894 Force two-norm initial, final = 0.142675 9.17469e-05 Force max component initial, final = 0.134316 6.93805e-05 Final line search alpha, max atom move = 1 6.93805e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20207 | 0.20207 | 0.20207 | 0.0 | 83.01 Neigh | 0.0085707 | 0.0085707 | 0.0085707 | 0.0 | 3.52 Comm | 0.0082614 | 0.0082614 | 0.0082614 | 0.0 | 3.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.14 Other | | 0.02413 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885131 -389.41422 -389.41422 126.38734 182.35918 24.289465 172.51337 -389.41422 0 885200 -389.41438 -389.41438 -1.3153575 -0.65880637 -0.18753486 -3.0997314 -389.41438 0 885300 -389.41439 -389.41439 -0.010032957 0.80412895 -0.36000638 -0.47422143 -389.41439 0 885400 -389.41439 -389.41439 1.3964791 1.4902645 1.0143865 1.6847863 -389.41439 0 885500 -389.41439 -389.41439 -0.12135837 -0.12525418 -0.11194783 -0.12687309 -389.41439 0 885600 -389.41439 -389.41439 -2.3622983e-05 7.5286199e-05 0.00010136677 -0.00024752192 -389.41439 0 885700 -389.41439 -389.41439 5.6880211e-05 4.3368078e-05 5.5679911e-05 7.1592643e-05 -389.41439 0 885800 -389.41439 -389.41439 -7.2469224e-10 -5.1309364e-09 4.5936656e-10 2.4974931e-09 -389.41439 0 885830 -389.41439 -389.41439 -1.2057096e-07 -1.2277416e-07 -1.2302541e-07 -1.159133e-07 -389.41439 0 Loop time of 0.38043 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 = -389.414216964 -389.414389466 -389.414389466 Force two-norm initial, final = 0.300214 2.53482e-10 Force max component initial, final = 0.216562 1.46142e-10 Final line search alpha, max atom move = 1 1.46142e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31993 | 0.31993 | 0.31993 | 0.0 | 84.10 Neigh | 0.0091276 | 0.0091276 | 0.0091276 | 0.0 | 2.40 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 3.33 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03812 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 885830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885830 -389.42811 -389.42811 159.64996 211.83628 24.740139 242.37346 -389.42811 0 885900 -389.42848 -389.42848 1.2877661 0.74791383 2.0052937 1.1100907 -389.42848 0 886000 -389.42849 -389.42849 -0.89145865 -0.86952966 -1.1365021 -0.66834414 -389.42849 0 886100 -389.42849 -389.42849 -0.0027760495 0.021889091 -0.0076150185 -0.022602221 -389.42849 0 886200 -389.42849 -389.42849 0.00068670916 0.00031712102 0.00046228737 0.0012807191 -389.42849 0 886300 -389.42849 -389.42849 1.0435101e-05 1.0243612e-05 1.0641219e-05 1.0420472e-05 -389.42849 0 886400 -389.42849 -389.42849 3.6527613e-08 1.0571542e-10 6.8752539e-08 4.0724585e-08 -389.42849 0 886492 -389.42849 -389.42849 3.364702e-10 1.6700206e-08 -1.8269358e-09 -1.386386e-08 -389.42849 0 Loop time of 0.361422 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428109214 -389.428494984 -389.428494984 Force two-norm initial, final = 0.38457 2.66825e-11 Force max component initial, final = 0.287882 1.98376e-11 Final line search alpha, max atom move = 1 1.98376e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30305 | 0.30305 | 0.30305 | 0.0 | 83.85 Neigh | 0.0095541 | 0.0095541 | 0.0095541 | 0.0 | 2.64 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 3.36 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.14 Other | | 0.03612 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 886492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886492 -389.44253 -389.44253 158.08914 141.86545 23.853593 308.54839 -389.44253 0 886500 -389.44284 -389.44284 -7.6650839 -5.0153375 11.951953 -29.931867 -389.44284 0 886600 -389.44321 -389.44321 -1.148787 -2.6072995 3.5127085 -4.3517699 -389.44321 0 886700 -389.44322 -389.44322 -0.27327689 0.020237477 -1.2036785 0.36361029 -389.44322 0 886800 -389.44322 -389.44322 -0.0069660764 0.25155754 -0.13758592 -0.13486984 -389.44322 0 886851 -389.44322 -389.44322 0.013508047 0.01422458 0.012102282 0.01419728 -389.44322 0 Loop time of 0.207669 on 1 procs for 359 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 = -389.442533497 -389.443222263 -389.443222263 Force two-norm initial, final = 0.406072 3.87325e-05 Force max component initial, final = 0.366572 1.69038e-05 Final line search alpha, max atom move = 1 1.69038e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16636 | 0.16636 | 0.16636 | 0.0 | 80.11 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 6.46 Comm | 0.007365 | 0.007365 | 0.007365 | 0.0 | 3.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.15 Other | | 0.02019 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 886851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886851 -389.45577 -389.45577 123.98381 69.70354 24.48995 277.75794 -389.45577 0 886900 -389.45634 -389.45634 6.5884057 6.2767579 6.5617347 6.9267244 -389.45634 0 887000 -389.45641 -389.45641 0.26052266 0.32492809 -0.62437006 1.0810099 -389.45641 0 887100 -389.45641 -389.45641 0.075961351 0.16313633 -0.017928802 0.082676527 -389.45641 0 887200 -389.45641 -389.45641 0.057304255 0.063423991 0.026394611 0.082094164 -389.45641 0 887300 -389.45641 -389.45641 -0.0012447627 -0.036008113 0.059686079 -0.027412253 -389.45641 0 887400 -389.45641 -389.45641 -0.057938043 -0.11328023 -0.016622636 -0.043911258 -389.45641 0 887500 -389.45641 -389.45641 -0.037288828 -0.084891698 -0.0048849315 -0.022089856 -389.45641 0 887600 -389.45641 -389.45641 -0.019189987 -0.0032669585 0.0216992 -0.076002202 -389.45641 0 887700 -389.45641 -389.45641 0.00072946556 0.00097162337 0.00065605358 0.00056071973 -389.45641 0 887800 -389.45641 -389.45641 9.2605844e-06 2.7702126e-05 -4.7726622e-05 4.780625e-05 -389.45641 0 887900 -389.45641 -389.45641 -2.9411558e-07 -3.7548648e-07 -5.2110577e-07 1.4245495e-08 -389.45641 0 888000 -389.45641 -389.45641 -2.0743355e-08 -3.9530492e-09 -4.0432943e-08 -1.7844074e-08 -389.45641 0 888063 -389.45641 -389.45641 -6.8704846e-09 -7.1157457e-09 -7.0346607e-09 -6.4610474e-09 -389.45641 0 Loop time of 0.673505 on 1 procs for 1212 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 = -389.455774876 -389.456406128 -389.456406128 Force two-norm initial, final = 0.343041 1.47495e-11 Force max component initial, final = 0.33009 8.45901e-12 Final line search alpha, max atom move = 1 8.45901e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55732 | 0.55732 | 0.55732 | 0.0 | 82.75 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.67 Comm | 0.023084 | 0.023084 | 0.023084 | 0.0 | 3.43 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.13 Other | | 0.06735 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 84 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 : 888063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888063 -389.4624 -389.4624 -7.2813771 -22.169856 14.851737 -14.526012 -389.4624 0 888100 -389.46241 -389.46241 -0.98942926 0.4308264 -0.67824676 -2.7208674 -389.46241 0 888200 -389.46241 -389.46241 0.045087768 -0.029261505 -0.069511202 0.23403601 -389.46241 0 888300 -389.46241 -389.46241 0.12979265 0.20856034 0.12260189 0.058215702 -389.46241 0 888400 -389.46241 -389.46241 0.017496862 0.018670325 0.018094472 0.015725791 -389.46241 0 888500 -389.46241 -389.46241 0.0013721659 0.0013624685 0.0013022265 0.0014518026 -389.46241 0 888583 -389.46241 -389.46241 -5.9354572e-06 -4.4567594e-06 -7.8224175e-06 -5.5271947e-06 -389.46241 0 Loop time of 0.27406 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 = -389.46240314 -389.462413718 -389.462413718 Force two-norm initial, final = 0.037175 2.60275e-08 Force max component initial, final = 0.026354 9.29819e-09 Final line search alpha, max atom move = 1 9.29819e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23508 | 0.23508 | 0.23508 | 0.0 | 85.78 Neigh | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.21 Comm | 0.0091445 | 0.0091445 | 0.0091445 | 0.0 | 3.34 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.14 Other | | 0.02882 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 888583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888583 -389.45586 -389.45586 -102.72939 -80.456727 0.78844391 -228.51989 -389.45586 0 888600 -389.45612 -389.45612 -5.5642169 -2.2655244 18.134791 -32.561918 -389.45612 0 888700 -389.45629 -389.45629 0.84400936 1.0109301 0.66330677 0.85779126 -389.45629 0 888800 -389.45629 -389.45629 -0.23158817 0.12702447 -0.57068289 -0.25110609 -389.45629 0 888900 -389.45629 -389.45629 -0.52432745 -0.73508772 -0.12473732 -0.7131573 -389.45629 0 889000 -389.45629 -389.45629 0.028426853 0.027987453 0.029442983 0.027850124 -389.45629 0 889100 -389.45629 -389.45629 0.0012493008 0.0015619009 0.0010645493 0.001121452 -389.45629 0 889200 -389.45629 -389.45629 1.7136879e-07 9.401219e-07 -3.043979e-06 2.6179635e-06 -389.45629 0 889300 -389.45629 -389.45629 3.5763065e-07 5.2857513e-07 -3.3687288e-09 5.4768555e-07 -389.45629 0 889400 -389.45629 -389.45629 -2.3983955e-09 2.5002754e-11 -1.1981938e-09 -6.0219956e-09 -389.45629 0 889500 -389.45629 -389.45629 -4.3864826e-09 -1.9711757e-09 -1.3057776e-09 -9.8824944e-09 -389.45629 0 889537 -389.45629 -389.45629 7.9176312e-09 9.4894801e-09 6.3597641e-09 7.9036495e-09 -389.45629 0 Loop time of 0.528608 on 1 procs for 954 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 = -389.455864968 -389.456293067 -389.456293067 Force two-norm initial, final = 0.289204 1.90516e-11 Force max component initial, final = 0.271641 1.12773e-11 Final line search alpha, max atom move = 1 1.12773e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43211 | 0.43211 | 0.43211 | 0.0 | 81.75 Neigh | 0.023886 | 0.023886 | 0.023886 | 0.0 | 4.52 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.13 Other | | 0.05308 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 889537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889537 -389.43234 -389.43234 -151.78501 -132.14925 -13.717009 -309.48876 -389.43234 0 889600 -389.43292 -389.43292 -17.123954 -8.4157157 -9.8839068 -33.072241 -389.43292 0 889700 -389.43297 -389.43297 1.4807326 0.052083863 5.0341953 -0.64408126 -389.43297 0 889800 -389.43297 -389.43297 1.1715327 1.0824797 2.3177908 0.11432768 -389.43297 0 889900 -389.43297 -389.43297 0.079162935 0.077743924 0.022444241 0.13730064 -389.43297 0 890000 -389.43297 -389.43297 0.080595734 -0.010794213 0.14979026 0.10279115 -389.43297 0 890100 -389.43297 -389.43297 0.022994703 0.031721267 -0.0040781716 0.041341013 -389.43297 0 890200 -389.43297 -389.43297 0.0036965021 0.0018553365 0.0033116673 0.0059225026 -389.43297 0 890213 -389.43297 -389.43297 -0.022110233 -0.0072748631 -0.016170577 -0.042885259 -389.43297 0 Loop time of 0.377078 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432343044 -389.432971983 -389.432971983 Force two-norm initial, final = 0.401905 5.55768e-05 Force max component initial, final = 0.367806 5.09729e-05 Final line search alpha, max atom move = 1 5.09729e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30534 | 0.30534 | 0.30534 | 0.0 | 80.98 Neigh | 0.02085 | 0.02085 | 0.02085 | 0.0 | 5.53 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 3.54 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.14 Other | | 0.03694 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 890213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890213 -389.38469 -389.38469 -53.686439 -112.06565 -16.027359 -32.966313 -389.38469 0 890300 -389.38502 -389.38502 0.10197226 0.054133491 0.12288883 0.12889446 -389.38502 0 890400 -389.38502 -389.38502 0.055964922 0.079481135 0.043060066 0.045353565 -389.38502 0 890500 -389.38502 -389.38502 0.007516145 0.0098746379 0.031680845 -0.019007048 -389.38502 0 890538 -389.38502 -389.38502 0.0058773917 0.014615378 0.021570516 -0.018553719 -389.38502 0 Loop time of 0.170126 on 1 procs for 325 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384693042 -389.385017229 -389.385017229 Force two-norm initial, final = 0.158101 3.87297e-05 Force max component initial, final = 0.133146 2.56249e-05 Final line search alpha, max atom move = 1 2.56249e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14439 | 0.14439 | 0.14439 | 0.0 | 84.87 Neigh | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.79 Comm | 0.0059144 | 0.0059144 | 0.0059144 | 0.0 | 3.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.13 Other | | 0.01822 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12164 ave 12164 max 12164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12164 Ave neighs/atom = 104.862 Neighbor list builds = 5 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890538 -389.30695 -389.30695 90.845519 -28.382924 -11.459203 312.37868 -389.30695 0 890600 -389.30916 -389.30916 13.379422 14.47724 21.666019 3.9950057 -389.30916 0 890700 -389.30922 -389.30922 0.64269785 0.85755578 0.56177966 0.50875811 -389.30922 0 890800 -389.30922 -389.30922 -0.49190842 -0.051739837 -0.26142853 -1.1625569 -389.30922 0 890900 -389.30922 -389.30922 0.39328725 0.18759839 0.04832665 0.9439367 -389.30922 0 891000 -389.30922 -389.30922 0.00090614179 0.0012677594 0.0021826024 -0.00073193641 -389.30922 0 891100 -389.30922 -389.30922 2.8706469e-05 -2.4676374e-05 0.0001689006 -5.8104817e-05 -389.30922 0 891200 -389.30922 -389.30922 7.1206068e-05 5.8431241e-05 0.00011576105 3.942591e-05 -389.30922 0 891300 -389.30922 -389.30922 -1.3888988e-07 -1.1243519e-07 -1.7413448e-07 -1.3009997e-07 -389.30922 0 891400 -389.30922 -389.30922 -1.9587583e-09 -2.8075365e-09 -5.0484335e-09 1.979695e-09 -389.30922 0 891439 -389.30922 -389.30922 -1.2104602e-10 5.3316642e-10 -7.5448766e-12 -8.8875961e-10 -389.30922 0 Loop time of 0.499085 on 1 procs for 901 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 = -389.306947977 -389.309222127 -389.309222127 Force two-norm initial, final = 0.411726 1.8911e-12 Force max component initial, final = 0.371118 1.0557e-12 Final line search alpha, max atom move = 1 1.0557e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40686 | 0.40686 | 0.40686 | 0.0 | 81.52 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 4.96 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 3.48 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.13 Other | | 0.04932 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891439 -389.20693 -389.20693 229.78994 77.900828 27.809407 583.65958 -389.20693 0 891500 -389.21211 -389.21211 27.919276 35.204114 15.860965 32.692751 -389.21211 0 891600 -389.21223 -389.21223 -4.6989554 -2.9535669 -4.1765212 -6.966778 -389.21223 0 891700 -389.21224 -389.21224 0.14190636 0.14523135 0.16017847 0.12030925 -389.21224 0 891800 -389.21224 -389.21224 -0.14381673 -0.15038279 -0.14097737 -0.14009002 -389.21224 0 891900 -389.21224 -389.21224 -0.0003154412 0.0076237871 -0.016930727 0.0083606159 -389.21224 0 892000 -389.21224 -389.21224 -0.00039360773 -0.00021484304 -0.0002675784 -0.00069840175 -389.21224 0 892100 -389.21224 -389.21224 3.3257409e-05 3.5729053e-05 3.0974421e-05 3.3068754e-05 -389.21224 0 892200 -389.21224 -389.21224 2.1505592e-07 1.8077633e-07 1.4836233e-07 3.1602911e-07 -389.21224 0 892241 -389.21224 -389.21224 -2.5674554e-08 -2.8891086e-08 -2.3823392e-08 -2.4309185e-08 -389.21224 0 Loop time of 0.44511 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20693048 -389.212235563 -389.212235563 Force two-norm initial, final = 0.745877 5.71344e-11 Force max component initial, final = 0.693522 3.43505e-11 Final line search alpha, max atom move = 1 3.43505e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36208 | 0.36208 | 0.36208 | 0.0 | 81.35 Neigh | 0.022853 | 0.022853 | 0.022853 | 0.0 | 5.13 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 3.52 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.0438 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 83 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 : 892241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892241 -389.09677 -389.09677 360.22199 201.87932 94.126855 784.6598 -389.09677 0 892300 -389.10452 -389.10452 10.114286 15.982076 -11.821223 26.182005 -389.10452 0 892400 -389.10464 -389.10464 0.87644606 2.8966544 -1.3304405 1.0631243 -389.10464 0 892500 -389.10464 -389.10464 -0.30961588 -0.38305677 0.068069299 -0.61386015 -389.10464 0 892600 -389.10464 -389.10464 -0.055572126 0.031081234 0.29452896 -0.49232658 -389.10464 0 892700 -389.10464 -389.10464 -0.1957074 -0.21727617 -0.21224196 -0.15760407 -389.10464 0 892800 -389.10464 -389.10464 -4.5642962e-05 -0.00024702069 -0.00018932956 0.00029942136 -389.10464 0 892900 -389.10464 -389.10464 -1.0277926e-05 -6.6805808e-06 -6.751637e-06 -1.7401559e-05 -389.10464 0 893000 -389.10464 -389.10464 -5.0283107e-07 1.1260638e-06 -2.1343795e-06 -5.0017752e-07 -389.10464 0 893100 -389.10464 -389.10464 -2.8185884e-08 -1.7304832e-08 -3.6495562e-08 -3.0757256e-08 -389.10464 0 893130 -389.10464 -389.10464 2.8676922e-09 2.4124915e-09 1.8488702e-09 4.3417148e-09 -389.10464 0 Loop time of 0.487803 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 = -389.096765452 -389.10464479 -389.10464479 Force two-norm initial, final = 1.01816 8.16914e-12 Force max component initial, final = 0.932714 5.16078e-12 Final line search alpha, max atom move = 1 5.16078e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40116 | 0.40116 | 0.40116 | 0.0 | 82.24 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 4.15 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 3.46 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.13 Other | | 0.04881 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 893130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893130 -388.98541 -388.98541 381.43205 248.69174 92.572684 803.03172 -388.98541 0 893200 -388.99349 -388.99349 -6.4887705 -2.1609135 -9.4031625 -7.9022356 -388.99349 0 893300 -388.99362 -388.99362 2.632515 2.0547344 3.4539196 2.388891 -388.99362 0 893400 -388.99366 -388.99366 -1.0177781 -0.52716957 -2.1849168 -0.34124791 -388.99366 0 893500 -388.99366 -388.99366 0.3668902 -0.29436594 0.24839173 1.1466448 -388.99366 0 893600 -388.99366 -388.99366 0.0043541341 -0.0095433592 0.0045951657 0.018010596 -388.99366 0 893652 -388.99366 -388.99366 0.0015454403 -0.0068407565 0.0044906756 0.0069864018 -388.99366 0 Loop time of 0.297348 on 1 procs for 522 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 = -388.985408161 -388.993661103 -388.993661103 Force two-norm initial, final = 1.05792 1.29666e-05 Force max component initial, final = 0.955048 8.309e-06 Final line search alpha, max atom move = 1 8.309e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23575 | 0.23575 | 0.23575 | 0.0 | 79.29 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 7.20 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 3.62 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.12 Other | | 0.02901 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 893652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893652 -388.87433 -388.87433 454.75706 339.56077 134.36957 890.34085 -388.87433 0 893700 -388.88405 -388.88405 -13.349796 -22.024468 -17.739782 -0.285138 -388.88405 0 893800 -388.88438 -388.88438 -7.2606141 -9.314073 -6.6227302 -5.8450392 -388.88438 0 893900 -388.88439 -388.88439 -0.1569632 -0.6688639 -0.38892663 0.58690093 -388.88439 0 894000 -388.88439 -388.88439 1.0143267 2.0022832 1.4261107 -0.38541381 -388.88439 0 894100 -388.88439 -388.88439 0.0014616674 0.0077854632 0.001636624 -0.005037085 -388.88439 0 894200 -388.88439 -388.88439 0.00033668034 -0.0022819653 0.0052590336 -0.0019670272 -388.88439 0 894300 -388.88439 -388.88439 3.9960145e-05 0.00030521359 -0.00040110586 0.00021577271 -388.88439 0 894400 -388.88439 -388.88439 1.3152971e-06 1.3225586e-06 1.2972201e-06 1.3261125e-06 -388.88439 0 894500 -388.88439 -388.88439 6.072692e-09 -2.5089547e-09 1.1546717e-08 9.1803138e-09 -388.88439 0 894600 -388.88439 -388.88439 2.5655385e-09 5.3828643e-09 -2.2699749e-09 4.5837262e-09 -388.88439 0 894625 -388.88439 -388.88439 7.6488536e-09 5.5309083e-09 6.5422196e-09 1.0873433e-08 -388.88439 0 Loop time of 0.554743 on 1 procs for 973 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 = -388.874331164 -388.884392357 -388.884392357 Force two-norm initial, final = 1.19628 1.65383e-11 Force max component initial, final = 1.05943 1.29392e-11 Final line search alpha, max atom move = 1 1.29392e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44695 | 0.44695 | 0.44695 | 0.0 | 80.57 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 5.96 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 3.54 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.0542 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894625 -388.77214 -388.77214 425.74809 279.7145 119.44099 878.08878 -388.77214 0 894700 -388.78255 -388.78255 -1.9225208 17.967065 14.93784 -38.672468 -388.78255 0 894800 -388.78279 -388.78279 1.0551506 0.38454911 1.6728141 1.1080887 -388.78279 0 894900 -388.7828 -388.7828 -0.15544929 0.0054733695 -1.3378373 0.86601606 -388.7828 0 895000 -388.7828 -388.7828 0.26037729 0.3979798 0.23945399 0.14369808 -388.7828 0 895100 -388.7828 -388.7828 0.0011857247 0.0057685128 0.00045262676 -0.0026639655 -388.7828 0 895200 -388.7828 -388.7828 -0.00050221054 -0.00077337231 -0.00024575989 -0.00048749941 -388.7828 0 895259 -388.7828 -388.7828 8.2818882e-05 0.00022972584 6.7216207e-06 1.2009188e-05 -388.7828 0 Loop time of 0.375941 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77214322 -388.782797539 -388.782797539 Force two-norm initial, final = 1.15488 6.95418e-07 Force max component initial, final = 1.04555 2.73759e-07 Final line search alpha, max atom move = 1 2.73759e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29091 | 0.29091 | 0.29091 | 0.0 | 77.38 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 9.38 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.69 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.03537 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895259 -388.7744 -388.7744 1.2296853 -22.109876 -6.7189801 32.517912 -388.7744 0 895300 -388.77443 -388.77443 1.1121248 0.96729852 1.960815 0.40826091 -388.77443 0 895400 -388.77443 -388.77443 0.12751486 -0.21555158 0.3408852 0.25721097 -388.77443 0 895500 -388.77443 -388.77443 0.048678735 0.18808425 0.014890254 -0.056938305 -388.77443 0 895600 -388.77443 -388.77443 0.027263879 0.12793758 -0.02385732 -0.022288625 -388.77443 0 895700 -388.77443 -388.77443 0.0026957718 -0.0042775791 0.0058875476 0.0064773471 -388.77443 0 895800 -388.77443 -388.77443 -3.386172e-08 1.3457339e-06 1.1989868e-06 -2.6463059e-06 -388.77443 0 895900 -388.77443 -388.77443 -1.2640119e-07 -3.0891893e-07 -8.6387237e-08 1.6102591e-08 -388.77443 0 896000 -388.77443 -388.77443 -1.5383725e-08 -1.6857073e-08 -7.7456142e-09 -2.1548489e-08 -388.77443 0 896022 -388.77443 -388.77443 -1.5592434e-08 -1.4259702e-08 -1.0866267e-08 -2.1651331e-08 -388.77443 0 Loop time of 0.408421 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774395208 -388.774431448 -388.774431448 Force two-norm initial, final = 0.051217 3.64325e-11 Force max component initial, final = 0.038748 2.57986e-11 Final line search alpha, max atom move = 1 2.57986e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34941 | 0.34941 | 0.34941 | 0.0 | 85.55 Neigh | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.57 Comm | 0.013609 | 0.013609 | 0.013609 | 0.0 | 3.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.14 Other | | 0.04239 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 896022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896022 -388.6749 -388.6749 481.51527 396.07711 161.1071 887.3616 -388.6749 0 896100 -388.688 -388.688 10.35097 17.820684 -1.5223031 14.754528 -388.688 0 896200 -388.68841 -388.68841 0.075469149 0.10948535 -0.11238706 0.22930916 -388.68841 0 896300 -388.68841 -388.68841 2.8699142 4.0437006 1.423032 3.14301 -388.68841 0 896400 -388.68841 -388.68841 0.26452466 0.19229676 0.34385665 0.25742059 -388.68841 0 896500 -388.68841 -388.68841 -0.00026336706 -0.00023306189 -0.00031480403 -0.00024223527 -388.68841 0 896600 -388.68841 -388.68841 -2.6710963e-06 -1.3584965e-05 -1.9814853e-06 7.5531618e-06 -388.68841 0 896681 -388.68841 -388.68841 -4.1482176e-08 -2.5612117e-07 2.8503158e-08 1.0317148e-07 -388.68841 0 Loop time of 0.368245 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.674901659 -388.688410558 -388.688410558 Force two-norm initial, final = 1.21795 3.68772e-10 Force max component initial, final = 1.05739 3.05523e-10 Final line search alpha, max atom move = 1 3.05523e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29759 | 0.29759 | 0.29759 | 0.0 | 80.81 Neigh | 0.021054 | 0.021054 | 0.021054 | 0.0 | 5.72 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.52 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.12 Other | | 0.03612 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896681 -388.61514 -388.61514 451.0038 424.47208 210.28678 718.25254 -388.61514 0 896700 -388.62608 -388.62608 163.55151 219.56981 49.501122 221.58359 -388.62608 0 896800 -388.6327 -388.6327 -18.091544 -35.376302 -100.07166 81.173327 -388.6327 0 896900 -388.63357 -388.63357 4.263105 4.3855425 4.3864379 4.0173346 -388.63357 0 897000 -388.6336 -388.6336 -1.8505835 -1.6838705 -1.6032346 -2.2646453 -388.6336 0 897100 -388.63361 -388.63361 -0.014506516 -0.055485817 0.098368282 -0.086402012 -388.63361 0 897200 -388.63361 -388.63361 -0.37843926 -0.74951891 -0.34784793 -0.037950943 -388.63361 0 897300 -388.63361 -388.63361 -0.097828277 -0.073172663 -0.079348878 -0.14096329 -388.63361 0 897400 -388.63361 -388.63361 -0.36493376 -0.37559216 0.3064317 -1.0256408 -388.63361 0 897500 -388.63361 -388.63361 0.079568416 0.084832426 0.12583426 0.028038565 -388.63361 0 897600 -388.63361 -388.63361 0.099924775 0.16769829 0.024863409 0.10721262 -388.63361 0 897700 -388.63361 -388.63361 0.065567799 0.050451977 0.074183621 0.072067797 -388.63361 0 897800 -388.63361 -388.63361 0.0082561133 0.0097499988 0.0081270341 0.006891307 -388.63361 0 897833 -388.63361 -388.63361 -0.0015998412 0.0090644302 -0.023516882 0.0096529288 -388.63361 0 Loop time of 0.666012 on 1 procs for 1152 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 = -388.615135113 -388.633610273 -388.633610273 Force two-norm initial, final = 1.06204 3.39868e-05 Force max component initial, final = 0.856787 2.81157e-05 Final line search alpha, max atom move = 1 2.81157e-05 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52555 | 0.52555 | 0.52555 | 0.0 | 78.91 Neigh | 0.051114 | 0.051114 | 0.051114 | 0.0 | 7.67 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 3.60 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.13 Other | | 0.06433 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 183 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897833 -388.60047 -388.60047 331.3076 375.52957 133.85919 484.53404 -388.60047 0 897900 -388.614 -388.614 -16.625402 -8.1539301 -20.636052 -21.086223 -388.614 0 898000 -388.61519 -388.61519 -12.835775 -13.359176 -9.204157 -15.943992 -388.61519 0 898100 -388.6152 -388.6152 0.027149705 -0.055195751 -0.10350537 0.24015024 -388.6152 0 898200 -388.6152 -388.6152 0.22024452 0.43948888 0.072001632 0.14924306 -388.6152 0 898300 -388.6152 -388.6152 -0.026943008 -0.11247124 0.0041842843 0.02745793 -388.6152 0 898400 -388.6152 -388.6152 -0.00016678456 -0.00035503103 -0.00063479545 0.00048947281 -388.6152 0 898500 -388.6152 -388.6152 -2.3339536e-05 6.7830952e-06 -6.1754133e-05 -1.5047571e-05 -388.6152 0 898600 -388.6152 -388.6152 3.2991857e-05 1.2184798e-05 5.2153626e-05 3.4637146e-05 -388.6152 0 898700 -388.6152 -388.6152 4.5187847e-09 4.3675357e-09 5.3007944e-09 3.8880241e-09 -388.6152 0 898800 -388.6152 -388.6152 5.0480665e-10 9.704183e-10 2.481825e-09 -1.9378234e-09 -388.6152 0 898819 -388.6152 -388.6152 1.9054521e-09 4.9692405e-09 1.1916116e-10 6.2795454e-10 -388.6152 0 Loop time of 0.561777 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600465831 -388.615198521 -388.615198521 Force two-norm initial, final = 0.775922 6.39209e-12 Force max component initial, final = 0.579225 5.94996e-12 Final line search alpha, max atom move = 1 5.94996e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44702 | 0.44702 | 0.44702 | 0.0 | 79.57 Neigh | 0.039881 | 0.039881 | 0.039881 | 0.0 | 7.10 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 3.56 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.054 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898819 -388.61252 -388.61252 490.08118 525.22029 179.1818 765.84144 -388.61252 0 898900 -388.63078 -388.63078 74.733914 30.952096 82.370413 110.87923 -388.63078 0 899000 -388.63173 -388.63173 -7.0158597 -5.1071647 -5.6276004 -10.312814 -388.63173 0 899100 -388.63175 -388.63175 1.2678608 1.6744432 -0.03696009 2.1660993 -388.63175 0 899200 -388.63175 -388.63175 1.3976923 1.1027639 2.1004289 0.98988424 -388.63175 0 899300 -388.63175 -388.63175 -0.11115497 -0.11165785 -0.14198793 -0.079819125 -388.63175 0 899400 -388.63175 -388.63175 -0.00053450101 -0.012314077 -0.0038057723 0.014516346 -388.63175 0 899500 -388.63175 -388.63175 -0.001777244 -0.00052411866 0.0030409718 -0.0078485852 -388.63175 0 899600 -388.63175 -388.63175 -0.0010916547 -0.001213478 -0.001138891 -0.00092259522 -388.63175 0 899700 -388.63175 -388.63175 4.5073992e-05 3.7116129e-05 7.0992569e-05 2.7113279e-05 -388.63175 0 899800 -388.63175 -388.63175 -2.1036925e-06 -1.0402577e-06 -1.9149197e-06 -3.3559001e-06 -388.63175 0 899900 -388.63175 -388.63175 -2.9721172e-07 -4.2595304e-07 -2.0741115e-07 -2.5827096e-07 -388.63175 0 900000 -388.63175 -388.63175 6.8628149e-09 7.3533442e-09 2.7032954e-09 1.0531805e-08 -388.63175 0 900100 -388.63175 -388.63175 -3.1085927e-09 -2.4959739e-09 2.6953154e-09 -9.5251197e-09 -388.63175 0 900104 -388.63175 -388.63175 -1.7295023e-08 -1.1541934e-08 -1.8790808e-08 -2.1552328e-08 -388.63175 0 Loop time of 0.700442 on 1 procs for 1285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612521781 -388.631752961 -388.631752961 Force two-norm initial, final = 1.14904 3.90048e-11 Force max component initial, final = 0.917069 2.58119e-11 Final line search alpha, max atom move = 1 2.58119e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58068 | 0.58068 | 0.58068 | 0.0 | 82.90 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 3.45 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 3.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.14 Other | | 0.07046 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 86 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 : 900104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900104 -388.6547 -388.6547 215.9509 248.66531 74.103478 325.08392 -388.6547 0 900200 -388.65666 -388.65666 2.6302592 -11.836824 27.80774 -8.0801381 -388.65666 0 900300 -388.6567 -388.6567 1.6106055 4.2072872 -0.50885792 1.1333873 -388.6567 0 900400 -388.6567 -388.6567 1.0279936 -0.17047927 2.6111925 0.64326763 -388.6567 0 900500 -388.65671 -388.65671 -0.23999694 -0.21146773 0.33635597 -0.84487906 -388.65671 0 900600 -388.65671 -388.65671 -0.084182798 0.20526574 -0.35762428 -0.10018986 -388.65671 0 900700 -388.65671 -388.65671 -0.029871885 -0.0044125334 0.018546015 -0.10374914 -388.65671 0 900800 -388.65671 -388.65671 -0.059381281 -0.069451166 -0.042724386 -0.065968289 -388.65671 0 900900 -388.65671 -388.65671 -5.6323528e-05 0.00016824056 -0.00069846192 0.00036125078 -388.65671 0 901000 -388.65671 -388.65671 1.5457548e-05 2.4119656e-05 2.5320432e-05 -3.0674441e-06 -388.65671 0 901100 -388.65671 -388.65671 -7.8684975e-07 -9.147033e-07 -5.8421529e-07 -8.6163066e-07 -388.65671 0 901200 -388.65671 -388.65671 5.6571735e-09 9.2720614e-09 3.6807418e-09 4.0187174e-09 -388.65671 0 901244 -388.65671 -388.65671 -7.231579e-09 -7.8979688e-09 -3.334097e-09 -1.0462671e-08 -388.65671 0 Loop time of 0.635809 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654695406 -388.656706985 -388.656706985 Force two-norm initial, final = 0.506993 2.28867e-11 Force max component initial, final = 0.390086 1.25563e-11 Final line search alpha, max atom move = 1 1.25563e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5175 | 0.5175 | 0.5175 | 0.0 | 81.39 Neigh | 0.031834 | 0.031834 | 0.031834 | 0.0 | 5.01 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 3.51 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.13 Other | | 0.06322 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 112 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 : 901244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901244 -388.67281 -388.67281 145.94741 171.12708 51.226244 215.48892 -388.67281 0 901300 -388.67352 -388.67352 0.38925466 -6.6571992 25.21498 -17.390017 -388.67352 0 901400 -388.67359 -388.67359 0.69143439 0.39506895 0.89985408 0.77938013 -388.67359 0 901500 -388.67359 -388.67359 0.047326562 0.0023195168 0.01784212 0.12181805 -388.67359 0 901600 -388.67359 -388.67359 -0.032909673 -0.033657978 -0.034808332 -0.030262708 -388.67359 0 901700 -388.67359 -388.67359 2.1065001e-05 4.8035197e-05 1.0448434e-05 4.7113713e-06 -388.67359 0 901719 -388.67359 -388.67359 -0.00030136431 -1.244157e-05 8.0700944e-05 -0.00097235232 -388.67359 0 Loop time of 0.273111 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672808269 -388.673591679 -388.673591679 Force two-norm initial, final = 0.340988 1.17393e-06 Force max component initial, final = 0.258715 1.16751e-06 Final line search alpha, max atom move = 1 1.16751e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21447 | 0.21447 | 0.21447 | 0.0 | 78.53 Neigh | 0.021722 | 0.021722 | 0.021722 | 0.0 | 7.95 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 3.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.12 Other | | 0.02649 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 901719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901719 -388.6787 -388.6787 46.924031 55.202875 16.659842 68.909377 -388.6787 0 901800 -388.67878 -388.67878 -0.097220019 -0.44659131 0.30557755 -0.1506463 -388.67878 0 901900 -388.67878 -388.67878 0.12357356 0.11467888 0.13747309 0.11856871 -388.67878 0 902000 -388.67878 -388.67878 0.0035838712 0.03292958 -9.4328331e-05 -0.022083638 -388.67878 0 902100 -388.67878 -388.67878 0.0011563912 0.0026357653 -0.0024562416 0.0032896498 -388.67878 0 902200 -388.67878 -388.67878 2.2118908e-05 2.3233806e-05 2.2184378e-05 2.0938541e-05 -388.67878 0 902300 -388.67878 -388.67878 2.5427136e-08 6.6851812e-08 4.2984981e-08 -3.3555385e-08 -388.67878 0 902400 -388.67878 -388.67878 -2.255312e-09 7.1992071e-11 -2.4777739e-09 -4.3601542e-09 -388.67878 0 902476 -388.67878 -388.67878 -2.350899e-09 -4.533607e-10 -2.1391236e-09 -4.4602126e-09 -388.67878 0 Loop time of 0.40808 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678704949 -388.678781936 -388.678781936 Force two-norm initial, final = 0.10946 6.38198e-12 Force max component initial, final = 0.0827596 5.35683e-12 Final line search alpha, max atom move = 1 5.35683e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34215 | 0.34215 | 0.34215 | 0.0 | 83.84 Neigh | 0.0093014 | 0.0093014 | 0.0093014 | 0.0 | 2.28 Comm | 0.014085 | 0.014085 | 0.014085 | 0.0 | 3.45 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.13 Other | | 0.04192 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 902476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902476 -388.67104 -388.67104 -66.836977 -79.220685 -23.712952 -97.577293 -388.67104 0 902500 -388.67117 -388.67117 -20.875317 -20.558341 -38.282147 -3.7854643 -388.67117 0 902600 -388.67119 -388.67119 0.38724078 3.02483 -0.58317387 -1.2799338 -388.67119 0 902700 -388.67119 -388.67119 0.20971258 0.046193321 0.29783777 0.28510665 -388.67119 0 902800 -388.67119 -388.67119 0.14259242 0.12157167 0.15920706 0.14699853 -388.67119 0 902900 -388.67119 -388.67119 0.084740577 0.097386761 0.073763097 0.083071874 -388.67119 0 902983 -388.67119 -388.67119 -0.0023863927 0.0058617228 -0.024687984 0.011667083 -388.67119 0 Loop time of 0.278692 on 1 procs for 507 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 = -388.671035095 -388.671192336 -388.671192336 Force two-norm initial, final = 0.155795 3.44983e-05 Force max component initial, final = 0.117202 2.96481e-05 Final line search alpha, max atom move = 1 2.96481e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23035 | 0.23035 | 0.23035 | 0.0 | 82.66 Neigh | 0.0099292 | 0.0099292 | 0.0099292 | 0.0 | 3.56 Comm | 0.0096276 | 0.0096276 | 0.0096276 | 0.0 | 3.45 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02836 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902983 -388.65153 -388.65153 -152.1165 -181.3785 -53.736326 -221.23466 -388.65153 0 903000 -388.65218 -388.65218 0.58976392 -6.0869534 7.6932826 0.16296249 -388.65218 0 903100 -388.65243 -388.65243 1.9973038 1.2714527 2.2359587 2.4844998 -388.65243 0 903200 -388.65243 -388.65243 0.041156174 -0.064141002 0.0037741274 0.1838354 -388.65243 0 903300 -388.65243 -388.65243 0.029831285 0.054275228 0.017476172 0.017742455 -388.65243 0 903400 -388.65243 -388.65243 0.14266208 0.10350596 0.15073292 0.17374738 -388.65243 0 903500 -388.65243 -388.65243 0.00081598408 -0.00044364227 0.0010556273 0.0018359672 -388.65243 0 903600 -388.65243 -388.65243 1.5787827e-06 -5.2436804e-06 6.712962e-06 3.2670666e-06 -388.65243 0 903700 -388.65243 -388.65243 2.9784142e-07 2.7409903e-07 2.8115509e-07 3.3827014e-07 -388.65243 0 903800 -388.65243 -388.65243 -4.2703683e-09 1.6319042e-08 -3.4052278e-08 4.9221308e-09 -388.65243 0 903885 -388.65243 -388.65243 -5.0340655e-09 -1.0297847e-09 -9.2814823e-09 -4.7909297e-09 -388.65243 0 Loop time of 0.490007 on 1 procs for 902 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65153089 -388.652430489 -388.652430489 Force two-norm initial, final = 0.354485 1.35423e-11 Force max component initial, final = 0.265689 1.11418e-11 Final line search alpha, max atom move = 1 1.11418e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40913 | 0.40913 | 0.40913 | 0.0 | 83.49 Neigh | 0.01401 | 0.01401 | 0.01401 | 0.0 | 2.86 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 3.40 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.14 Other | | 0.04939 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 903885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903885 -388.62452 -388.62452 -211.27081 -252.66932 -72.874614 -308.26849 -388.62452 0 903900 -388.62596 -388.62596 -56.27126 30.019568 -63.785129 -135.04822 -388.62596 0 904000 -388.62671 -388.62671 -2.9766058 -0.46964968 30.87047 -39.330638 -388.62671 0 904100 -388.62675 -388.62675 -1.4775328 -2.903953 -2.3305109 0.80186546 -388.62675 0 904200 -388.62676 -388.62676 -0.89357892 0.21733672 -2.2945725 -0.60350096 -388.62676 0 904300 -388.62676 -388.62676 0.85900478 0.6816539 0.65065216 1.2447083 -388.62676 0 904400 -388.62676 -388.62676 0.11925498 0.23957809 -0.033655528 0.15184238 -388.62676 0 904500 -388.62676 -388.62676 0.28324977 0.41491487 0.36618789 0.068646531 -388.62676 0 904600 -388.62676 -388.62676 -0.032511469 -0.031631007 -0.068988085 0.0030846853 -388.62676 0 904700 -388.62676 -388.62676 0.0001217233 0.015334402 -0.0071257924 -0.0078434396 -388.62676 0 904800 -388.62676 -388.62676 3.6796736e-06 -0.0015418056 -0.00038709488 0.0019399395 -388.62676 0 904900 -388.62676 -388.62676 -2.5946067e-06 -1.2131423e-05 -2.1286491e-05 2.5634095e-05 -388.62676 0 904906 -388.62676 -388.62676 6.8837985e-06 2.1470078e-06 -3.2414859e-06 2.1745874e-05 -388.62676 0 Loop time of 0.574148 on 1 procs for 1021 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62451916 -388.626760799 -388.626760799 Force two-norm initial, final = 0.493461 8.13912e-08 Force max component initial, final = 0.370074 2.61011e-08 Final line search alpha, max atom move = 1 2.61011e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46232 | 0.46232 | 0.46232 | 0.0 | 80.52 Neigh | 0.034503 | 0.034503 | 0.034503 | 0.0 | 6.01 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.54 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.13 Other | | 0.0561 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904906 -388.60183 -388.60183 -357.46767 -515.48326 -80.351694 -476.56805 -388.60183 0 905000 -388.60903 -388.60903 67.710586 33.29991 47.174956 122.65689 -388.60903 0 905100 -388.6099 -388.6099 9.5742389 77.13036 -4.362969 -44.044674 -388.6099 0 905200 -388.61114 -388.61114 5.0964427 6.2147821 3.7103796 5.3641664 -388.61114 0 905300 -388.61118 -388.61118 -15.811069 -24.085977 -12.968926 -10.378305 -388.61118 0 905400 -388.61118 -388.61118 0.37583077 -0.59391812 1.1336665 0.58774391 -388.61118 0 905500 -388.61118 -388.61118 0.067928275 0.2091838 -0.16341502 0.15801605 -388.61118 0 905600 -388.61118 -388.61118 0.029051568 -0.052051844 0.082689227 0.056517322 -388.61118 0 905700 -388.61118 -388.61118 -0.0039605382 -0.0048630473 -0.0056293089 -0.0013892586 -388.61118 0 905800 -388.61118 -388.61118 3.7119822e-06 -8.0634134e-05 -1.226781e-05 0.00010403789 -388.61118 0 905900 -388.61118 -388.61118 8.5669518e-07 -3.4771172e-06 6.8751153e-07 5.3596912e-06 -388.61118 0 905931 -388.61118 -388.61118 5.070155e-09 -8.6075625e-09 -1.2436633e-08 3.625466e-08 -388.61118 0 Loop time of 0.63058 on 1 procs for 1025 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601825951 -388.611183224 -388.611183224 Force two-norm initial, final = 0.858052 4.55796e-10 Force max component initial, final = 0.618427 8.89255e-11 Final line search alpha, max atom move = 1 8.89255e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46796 | 0.46796 | 0.46796 | 0.0 | 74.21 Neigh | 0.08132 | 0.08132 | 0.08132 | 0.0 | 12.90 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 3.81 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.05647 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 285 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905931 -388.6261 -388.6261 -420.60673 -388.40129 -162.53058 -710.88832 -388.6261 0 906000 -388.64317 -388.64317 26.203057 26.852018 26.607308 25.149846 -388.64317 0 906100 -388.64422 -388.64422 -38.379192 -43.900949 -30.512228 -40.724399 -388.64422 0 906200 -388.64437 -388.64437 0.70188194 -0.060472491 9.082258 -6.9161397 -388.64437 0 906300 -388.64438 -388.64438 0.88824386 0.75779904 0.2840155 1.622917 -388.64438 0 906400 -388.64439 -388.64439 0.30062983 0.30898836 0.18596705 0.40693409 -388.64439 0 906500 -388.64439 -388.64439 0.19613152 -0.17872682 0.14289537 0.62422602 -388.64439 0 906600 -388.64439 -388.64439 0.2709352 0.49179639 -0.40542447 0.72643369 -388.64439 0 906700 -388.64439 -388.64439 -0.0043258946 -0.026761736 0.047806375 -0.034022323 -388.64439 0 906800 -388.64439 -388.64439 0.00096433311 0.014323807 0.00049159734 -0.011922405 -388.64439 0 906900 -388.64439 -388.64439 0.0002733698 0.00018952341 0.00044235617 0.00018822981 -388.64439 0 907000 -388.64439 -388.64439 -7.8747511e-07 -2.6288002e-07 -2.1011923e-06 1.6469331e-09 -388.64439 0 907014 -388.64439 -388.64439 3.5867068e-06 1.135058e-05 -2.1925446e-06 1.6020851e-06 -388.64439 0 Loop time of 0.622979 on 1 procs for 1083 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 = -388.626101879 -388.644386097 -388.644386097 Force two-norm initial, final = 1.00889 1.41662e-08 Force max component initial, final = 0.850486 1.35556e-08 Final line search alpha, max atom move = 1 1.35556e-08 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48804 | 0.48804 | 0.48804 | 0.0 | 78.34 Neigh | 0.051748 | 0.051748 | 0.051748 | 0.0 | 8.31 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 3.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.05953 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14249 ave 14249 max 14249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14249 Ave neighs/atom = 122.836 Neighbor list builds = 183 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907014 -388.69193 -388.69193 -488.58022 -412.24434 -236.85144 -816.64488 -388.69193 0 907100 -388.70666 -388.70666 28.431749 63.088747 37.059996 -14.853495 -388.70666 0 907200 -388.70706 -388.70706 8.2436696 7.5469366 9.6915811 7.4924911 -388.70706 0 907300 -388.70708 -388.70708 1.2961709 0.15870947 5.3991936 -1.6693906 -388.70708 0 907400 -388.70708 -388.70708 -0.65055506 -0.1336132 -0.64529465 -1.1727573 -388.70708 0 907500 -388.70708 -388.70708 -0.054838191 -0.050350874 -0.029105522 -0.085058179 -388.70708 0 907600 -388.70708 -388.70708 0.018660063 0.0095549402 0.0426404 0.0037848487 -388.70708 0 907700 -388.70708 -388.70708 0.001051729 -0.043825988 -0.0080401619 0.055021337 -388.70708 0 907800 -388.70708 -388.70708 0.030515161 0.015958922 0.037171026 0.038415534 -388.70708 0 907900 -388.70708 -388.70708 -7.2672941e-05 -7.7653451e-05 -8.6001726e-05 -5.4363647e-05 -388.70708 0 907903 -388.70708 -388.70708 -0.00014165022 -0.00012532271 -0.00016234594 -0.00013728202 -388.70708 0 Loop time of 0.517819 on 1 procs for 889 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 = -388.691929832 -388.70708053 -388.70708053 Force two-norm initial, final = 1.15627 3.33106e-07 Force max component initial, final = 0.975409 1.93655e-07 Final line search alpha, max atom move = 1 1.93655e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40076 | 0.40076 | 0.40076 | 0.0 | 77.39 Neigh | 0.048528 | 0.048528 | 0.048528 | 0.0 | 9.37 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 3.67 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.13 Other | | 0.04875 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907903 -388.78383 -388.78383 -384.83792 -341.60723 -177.79549 -635.11105 -388.78383 0 908000 -388.79547 -388.79547 8.3773317 4.961682 11.789741 8.3805716 -388.79547 0 908100 -388.79556 -388.79556 -1.6902349 -2.2341064 -1.7648666 -1.0717317 -388.79556 0 908200 -388.79557 -388.79557 0.12474988 0.0086632634 -0.020506576 0.38609295 -388.79557 0 908300 -388.79557 -388.79557 0.11140966 0.61353244 -0.028763641 -0.25053982 -388.79557 0 908400 -388.79557 -388.79557 -0.46158058 -0.50115901 -0.54939043 -0.3341923 -388.79557 0 908500 -388.79557 -388.79557 -0.55747779 -0.5952468 -0.36449072 -0.71269587 -388.79557 0 908600 -388.79557 -388.79557 -0.026165597 -0.053315707 -0.053796967 0.028615883 -388.79557 0 908700 -388.79557 -388.79557 0.017294147 0.020210728 0.027229449 0.0044422643 -388.79557 0 908800 -388.79557 -388.79557 0.033028866 0.034299875 0.036845712 0.027941011 -388.79557 0 908900 -388.79557 -388.79557 0.021510653 0.024166185 0.050746829 -0.010381054 -388.79557 0 909000 -388.79557 -388.79557 0.00082152792 0.0011996821 0.0034970912 -0.0022321895 -388.79557 0 909016 -388.79557 -388.79557 0.0002465589 0.0024919188 -0.016082687 0.014330445 -388.79557 0 Loop time of 0.631409 on 1 procs for 1113 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 = -388.783833428 -388.795571464 -388.795571464 Force two-norm initial, final = 0.922019 2.59383e-05 Force max component initial, final = 0.757603 1.91653e-05 Final line search alpha, max atom move = 1 1.91653e-05 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50933 | 0.50933 | 0.50933 | 0.0 | 80.67 Neigh | 0.036853 | 0.036853 | 0.036853 | 0.0 | 5.84 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 3.52 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.062 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909016 -388.88973 -388.88973 -287.50294 -193.13597 -121.16218 -548.21067 -388.88973 0 909100 -388.90053 -388.90053 -12.725032 -19.15289 -5.4868366 -13.53537 -388.90053 0 909200 -388.90083 -388.90083 -6.4285686 -11.359843 -2.136319 -5.7895443 -388.90083 0 909300 -388.90083 -388.90083 -1.7062054 -1.9455767 -1.9683991 -1.2046403 -388.90083 0 909400 -388.90084 -388.90084 -0.32838174 -0.4162593 -0.21279753 -0.35608838 -388.90084 0 909500 -388.90084 -388.90084 0.13471461 -0.035709808 0.49796043 -0.0581068 -388.90084 0 909600 -388.90084 -388.90084 0.58621703 1.0146863 0.13951281 0.604452 -388.90084 0 909700 -388.90084 -388.90084 0.3823692 0.58133585 -0.031381872 0.59715362 -388.90084 0 909800 -388.90084 -388.90084 0.0029140318 0.033261602 -0.022676934 -0.0018425723 -388.90084 0 909900 -388.90084 -388.90084 0.00011908875 1.313852e-05 6.0313221e-05 0.00028381451 -388.90084 0 910000 -388.90084 -388.90084 2.8152695e-06 -4.5566351e-06 2.4342323e-06 1.0568211e-05 -388.90084 0 910100 -388.90084 -388.90084 4.7408171e-08 7.8525146e-08 1.0194024e-07 -3.8240877e-08 -388.90084 0 910200 -388.90084 -388.90084 -1.6681455e-09 -1.9224399e-09 -2.2026694e-09 -8.793274e-10 -388.90084 0 910300 -388.90084 -388.90084 -7.1659288e-10 -9.301664e-09 4.2826988e-09 2.8691866e-09 -388.90084 0 910350 -388.90084 -388.90084 -1.5482721e-09 -4.0631365e-09 -1.1318402e-09 5.5016027e-10 -388.90084 0 Loop time of 0.756528 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889727136 -388.900840489 -388.900840489 Force two-norm initial, final = 0.752964 5.19075e-12 Force max component initial, final = 0.653301 4.83659e-12 Final line search alpha, max atom move = 1 4.83659e-12 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6255 | 0.6255 | 0.6255 | 0.0 | 82.68 Neigh | 0.029288 | 0.029288 | 0.029288 | 0.0 | 3.87 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 3.41 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.07483 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 910350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910350 -389.0117 -389.0117 -405.83525 -249.15178 -113.3781 -854.97586 -389.0117 0 910400 -389.02429 -389.02429 12.860893 3.8566927 13.837445 20.888541 -389.02429 0 910500 -389.025 -389.025 9.5831051 9.2739809 14.141841 5.3334936 -389.025 0 910600 -389.025 -389.025 -0.029549617 0.15299645 -0.068992123 -0.17265318 -389.025 0 910700 -389.025 -389.025 -0.031448239 -0.22994781 0.072283431 0.063319662 -389.025 0 910800 -389.025 -389.025 0.53390602 0.23039091 0.24715099 1.1241762 -389.025 0 910900 -389.025 -389.025 0.1026971 0.19543007 0.084877102 0.027784125 -389.025 0 911000 -389.025 -389.025 0.026967338 0.028844073 0.034828803 0.017229138 -389.025 0 911100 -389.025 -389.025 0.0079755822 -0.00041000259 0.022971116 0.0013656333 -389.025 0 911200 -389.025 -389.025 0.00015528455 0.0003549991 0.0009409632 -0.00083010864 -389.025 0 911300 -389.025 -389.025 1.9675743e-06 -3.1319311e-05 -9.9443795e-07 3.8216472e-05 -389.025 0 911324 -389.025 -389.025 -1.4092267e-05 -8.3372961e-05 -3.5230198e-06 4.4619179e-05 -389.025 0 Loop time of 0.570723 on 1 procs for 974 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 = -389.011697428 -389.025004201 -389.025004201 Force two-norm initial, final = 1.11048 1.12832e-07 Force max component initial, final = 1.01789 9.91492e-08 Final line search alpha, max atom move = 1 9.91492e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45444 | 0.45444 | 0.45444 | 0.0 | 79.62 Neigh | 0.041073 | 0.041073 | 0.041073 | 0.0 | 7.20 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05415 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 141 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911324 -389.15025 -389.15025 -399.83013 -255.0077 -141.376 -803.10669 -389.15025 0 911400 -389.1608 -389.1608 -7.1429131 17.101039 -19.879335 -18.650443 -389.1608 0 911500 -389.1611 -389.1611 -6.6617494 -4.635331 -8.551402 -6.7985151 -389.1611 0 911600 -389.16111 -389.16111 -3.5845878 -4.1194564 -3.8439903 -2.7903168 -389.16111 0 911700 -389.16111 -389.16111 0.0019836866 0.076494729 -0.11269502 0.04215135 -389.16111 0 911800 -389.16111 -389.16111 8.0242155e-05 -0.0015739206 -0.00092978638 0.0027444335 -389.16111 0 911900 -389.16111 -389.16111 -0.00019375128 -0.00030240338 -0.00014289675 -0.00013595371 -389.16111 0 912000 -389.16111 -389.16111 -6.6772748e-05 -1.1956314e-05 -9.10371e-05 -9.732483e-05 -389.16111 0 912100 -389.16111 -389.16111 7.8316137e-07 8.0017168e-07 8.2267743e-07 7.26635e-07 -389.16111 0 912200 -389.16111 -389.16111 1.701546e-07 1.9273074e-07 2.2749644e-07 9.0236627e-08 -389.16111 0 912300 -389.16111 -389.16111 1.0642277e-07 3.9489541e-08 1.6728244e-07 1.1249632e-07 -389.16111 0 912400 -389.16111 -389.16111 2.6617111e-11 2.025352e-09 -7.0209739e-10 -1.2434033e-09 -389.16111 0 912500 -389.16111 -389.16111 1.4252446e-09 -4.8714728e-10 3.1901884e-09 1.5726928e-09 -389.16111 0 912535 -389.16111 -389.16111 5.3268278e-11 -4.2466914e-10 -3.6436927e-09 4.2281667e-09 -389.16111 0 Loop time of 0.685307 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150250438 -389.161107293 -389.161107293 Force two-norm initial, final = 1.06434 6.73383e-12 Force max component initial, final = 0.955228 5.02949e-12 Final line search alpha, max atom move = 1 5.02949e-12 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56381 | 0.56381 | 0.56381 | 0.0 | 82.27 Neigh | 0.031058 | 0.031058 | 0.031058 | 0.0 | 4.53 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 3.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.12 Other | | 0.06621 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 109 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 : 912535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912535 -389.29 -389.29 -273.38774 -91.086744 -69.298252 -659.77821 -389.29 0 912600 -389.29753 -389.29753 1.8036815 1.0173425 -15.145182 19.538884 -389.29753 0 912700 -389.29769 -389.29769 0.93990884 7.7103585 -7.4527772 2.5621453 -389.29769 0 912800 -389.2977 -389.2977 0.36404115 0.7379728 0.50040294 -0.1462523 -389.2977 0 912900 -389.2977 -389.2977 0.040334743 -0.011703422 0.1051247 0.027582947 -389.2977 0 913000 -389.2977 -389.2977 -0.0012476246 -0.0082898941 -0.0018265284 0.0063735486 -389.2977 0 913100 -389.2977 -389.2977 9.3300258e-06 1.1176306e-05 2.9731123e-05 -1.2917352e-05 -389.2977 0 913170 -389.2977 -389.2977 -7.7597418e-08 8.1944215e-08 -2.7115036e-09 -3.1202496e-07 -389.2977 0 Loop time of 0.379271 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 = -389.2899991 -389.297698625 -389.297698625 Force two-norm initial, final = 0.846229 2.17995e-09 Force max component initial, final = 0.78416 5.51166e-10 Final line search alpha, max atom move = 1 5.51166e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29614 | 0.29614 | 0.29614 | 0.0 | 78.08 Neigh | 0.03407 | 0.03407 | 0.03407 | 0.0 | 8.98 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 3.62 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.12 Other | | 0.0348 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913170 -389.41702 -389.41702 -158.59059 47.967764 -9.3680039 -514.37152 -389.41702 0 913200 -389.42186 -389.42186 63.303894 -36.465958 178.87078 47.506856 -389.42186 0 913300 -389.42229 -389.42229 -7.3420409 -6.0198907 -7.9135989 -8.0926331 -389.42229 0 913400 -389.42229 -389.42229 -1.0902182 -0.63095603 -0.2553301 -2.3843684 -389.42229 0 913500 -389.42229 -389.42229 0.08093389 0.1292748 0.00165225 0.11187462 -389.42229 0 913600 -389.42229 -389.42229 0.00020523181 0.00033231409 0.0001381661 0.00014521525 -389.42229 0 913700 -389.42229 -389.42229 8.0714476e-06 8.4598149e-05 0.00014398524 -0.00020436904 -389.42229 0 913743 -389.42229 -389.42229 -2.9460799e-06 -1.0633169e-06 -1.5039926e-06 -6.2709301e-06 -389.42229 0 Loop time of 0.330477 on 1 procs for 573 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 = -389.417022729 -389.422294889 -389.422294889 Force two-norm initial, final = 0.659866 1.00745e-08 Force max component initial, final = 0.61104 7.45177e-09 Final line search alpha, max atom move = 1 7.45177e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26831 | 0.26831 | 0.26831 | 0.0 | 81.19 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 5.71 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 3.42 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03152 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 913743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913743 -389.52134 -389.52134 -97.066638 100.88768 21.955602 -414.04319 -389.52134 0 913800 -389.52427 -389.52427 -3.9779417 -6.7647405 -0.35090206 -4.8181824 -389.52427 0 913900 -389.52432 -389.52432 -0.088151445 -2.4733023 3.1534569 -0.94460893 -389.52432 0 914000 -389.52432 -389.52432 -0.13444257 -0.60665309 0.32206104 -0.11873567 -389.52432 0 914100 -389.52432 -389.52432 0.059626384 0.097692414 -0.0049569884 0.086143726 -389.52432 0 914200 -389.52432 -389.52432 0.048685587 0.086574401 0.23181774 -0.17233538 -389.52432 0 914300 -389.52432 -389.52432 8.8438801e-05 0.00020191792 -0.00012725447 0.00019065296 -389.52432 0 914380 -389.52432 -389.52432 0.0002496135 0.00023798062 4.483798e-05 0.0004660219 -389.52432 0 Loop time of 0.363846 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 = -389.521342362 -389.524322775 -389.524322775 Force two-norm initial, final = 0.540299 6.81601e-07 Force max component initial, final = 0.491704 5.53609e-07 Final line search alpha, max atom move = 1 5.53609e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29659 | 0.29659 | 0.29659 | 0.0 | 81.52 Neigh | 0.019492 | 0.019492 | 0.019492 | 0.0 | 5.36 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.41 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.13 Other | | 0.03479 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 914380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914380 -389.59425 -389.59425 -111.92869 40.516975 31.667135 -407.97017 -389.59425 0 914400 -389.59593 -389.59593 5.0313283 4.5697625 0.17679617 10.347426 -389.59593 0 914500 -389.59616 -389.59616 14.289614 5.5396897 19.987613 17.341538 -389.59616 0 914600 -389.59616 -389.59616 -0.61365623 -3.0291044 4.6581599 -3.4700242 -389.59616 0 914700 -389.59616 -389.59616 0.10135893 0.012925013 0.094158183 0.19699359 -389.59616 0 914800 -389.59616 -389.59616 0.0061888872 0.0051911982 0.0077698447 0.0056056187 -389.59616 0 914900 -389.59616 -389.59616 1.9726358e-05 -8.4069754e-05 1.5435151e-05 0.00012781368 -389.59616 0 915000 -389.59616 -389.59616 -7.5912854e-07 -8.0147242e-07 -7.1265075e-07 -7.6326245e-07 -389.59616 0 915100 -389.59616 -389.59616 -1.3815136e-08 -1.2193181e-08 -4.0378862e-08 1.1126636e-08 -389.59616 0 915122 -389.59616 -389.59616 2.7768501e-08 4.542672e-08 2.652685e-08 1.1351933e-08 -389.59616 0 Loop time of 0.41479 on 1 procs for 742 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 = -389.594246769 -389.596162792 -389.596162792 Force two-norm initial, final = 0.505238 6.44119e-11 Force max component initial, final = 0.484421 5.39188e-11 Final line search alpha, max atom move = 1 5.39188e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34442 | 0.34442 | 0.34442 | 0.0 | 83.03 Neigh | 0.015386 | 0.015386 | 0.015386 | 0.0 | 3.71 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 3.33 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.04054 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 915122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915122 -389.63608 -389.63608 -65.410075 -26.441415 42.65787 -212.44668 -389.63608 0 915200 -389.63654 -389.63654 -4.8483922 -6.5546959 -5.3684226 -2.622058 -389.63654 0 915300 -389.63654 -389.63654 -0.5765381 -0.11057762 -0.86027882 -0.75875787 -389.63654 0 915400 -389.63654 -389.63654 -0.15128648 -0.075363497 -0.22489541 -0.15360054 -389.63654 0 915500 -389.63654 -389.63654 1.0293582 1.238454 0.53885498 1.3107657 -389.63654 0 915600 -389.63654 -389.63654 -0.012043516 -0.0089708205 -0.018848501 -0.0083112278 -389.63654 0 915700 -389.63654 -389.63654 0.00043774979 0.00028576885 0.0004341455 0.00059333503 -389.63654 0 915800 -389.63654 -389.63654 -4.3568217e-06 -6.0068861e-06 -4.1387474e-06 -2.9248315e-06 -389.63654 0 915900 -389.63654 -389.63654 -2.5795795e-07 -3.3394836e-07 -4.9418326e-07 5.425776e-08 -389.63654 0 916000 -389.63654 -389.63654 -1.9373197e-08 -1.4370382e-08 -2.2354285e-08 -2.1394925e-08 -389.63654 0 916039 -389.63654 -389.63654 -1.0831906e-10 1.2839749e-09 -5.3944763e-10 -1.0694844e-09 -389.63654 0 Loop time of 0.509779 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636079898 -389.636544112 -389.636544112 Force two-norm initial, final = 0.265817 3.70315e-12 Force max component initial, final = 0.252218 1.52414e-12 Final line search alpha, max atom move = 1 1.52414e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42829 | 0.42829 | 0.42829 | 0.0 | 84.02 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 2.43 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 3.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.05122 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 916039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916039 -389.65045 -389.65045 -16.190897 -49.863659 56.810601 -55.519635 -389.65045 0 916100 -389.65048 -389.65048 2.6756488 1.5692545 3.7415148 2.7161771 -389.65048 0 916200 -389.65048 -389.65048 0.049948987 0.1118322 0.090344592 -0.05232983 -389.65048 0 916300 -389.65048 -389.65048 0.17853368 0.070674686 0.17947888 0.28544747 -389.65048 0 916400 -389.65048 -389.65048 -0.12891528 -0.11323208 -0.15846493 -0.11504883 -389.65048 0 916500 -389.65048 -389.65048 0.00045140828 0.0027260325 -0.0074669298 0.0060951222 -389.65048 0 916526 -389.65048 -389.65048 -8.0505664e-05 0.00072880809 -0.00076466397 -0.00020566111 -389.65048 0 Loop time of 0.266302 on 1 procs for 487 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 = -389.650450444 -389.650480481 -389.650480481 Force two-norm initial, final = 0.112053 1.31615e-06 Force max component initial, final = 0.0674397 9.07621e-07 Final line search alpha, max atom move = 1 9.07621e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22707 | 0.22707 | 0.22707 | 0.0 | 85.27 Neigh | 0.0029852 | 0.0029852 | 0.0029852 | 0.0 | 1.12 Comm | 0.0088403 | 0.0088403 | 0.0088403 | 0.0 | 3.32 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.13 Other | | 0.02698 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 916526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916526 -389.64298 -389.64298 11.717996 -66.467652 69.971453 31.650187 -389.64298 0 916600 -389.643 -389.643 -0.82256483 -0.41461119 -0.81249824 -1.2405851 -389.643 0 916700 -389.643 -389.643 -0.15984614 -0.37923844 0.078470231 -0.17877021 -389.643 0 916800 -389.643 -389.643 -0.34328335 -0.65244898 -0.15543708 -0.22196399 -389.643 0 916900 -389.643 -389.643 0.24880974 0.23826054 0.25850669 0.24966198 -389.643 0 917000 -389.643 -389.643 -0.0099681802 -0.010962145 -0.006791301 -0.012151094 -389.643 0 917100 -389.643 -389.643 -0.00014265586 -0.00014077227 -0.00016398386 -0.00012321145 -389.643 0 917200 -389.643 -389.643 -5.7037759e-06 -8.4224315e-06 -6.4987673e-06 -2.1901289e-06 -389.643 0 917300 -389.643 -389.643 1.7632921e-08 5.1640188e-08 -1.8491014e-08 1.9749589e-08 -389.643 0 917400 -389.643 -389.643 5.5395329e-09 1.062931e-08 9.3448477e-09 -3.3555594e-09 -389.643 0 917500 -389.643 -389.643 1.6116674e-09 5.919323e-09 -2.6646156e-09 1.5802947e-09 -389.643 0 917573 -389.643 -389.643 -6.4707181e-09 -1.2562575e-09 -1.429687e-08 -3.8590268e-09 -389.643 0 Loop time of 0.567608 on 1 procs for 1047 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642981048 -389.642998496 -389.642998496 Force two-norm initial, final = 0.120861 2.74387e-11 Force max component initial, final = 0.0830611 1.69701e-11 Final line search alpha, max atom move = 1 1.69701e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48929 | 0.48929 | 0.48929 | 0.0 | 86.20 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 3.27 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.14 Other | | 0.05826 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917573 -389.6207 -389.6207 20.685722 -97.322614 67.225878 92.153902 -389.6207 0 917600 -389.62077 -389.62077 0.5819645 7.0401958 -11.289133 5.9948309 -389.62077 0 917700 -389.62078 -389.62078 -0.031581185 -0.043863548 -0.044049857 -0.0068301501 -389.62078 0 917800 -389.62078 -389.62078 -0.0078046714 0.024622452 -0.011991784 -0.036044682 -389.62078 0 917900 -389.62078 -389.62078 -0.0043434134 -0.0061463032 -0.0048097442 -0.0020741928 -389.62078 0 917942 -389.62078 -389.62078 0.0047093235 0.0049059582 0.0047738651 0.0044481473 -389.62078 0 Loop time of 0.202936 on 1 procs for 369 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 = -389.620699453 -389.620776807 -389.620776807 Force two-norm initial, final = 0.179187 1.00187e-05 Force max component initial, final = 0.115531 5.82486e-06 Final line search alpha, max atom move = 1 5.82486e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17169 | 0.17169 | 0.17169 | 0.0 | 84.60 Neigh | 0.0040917 | 0.0040917 | 0.0040917 | 0.0 | 2.02 Comm | 0.0067115 | 0.0067115 | 0.0067115 | 0.0 | 3.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.13 Other | | 0.02014 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 917942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917942 -389.5901 -389.5901 6.0887865 -173.50774 52.271065 139.50303 -389.5901 0 918000 -389.59026 -389.59026 -9.0680643 -12.648194 -13.327107 -1.2288926 -389.59026 0 918100 -389.59027 -389.59027 -1.2193639 -1.4023951 -0.56869494 -1.6870017 -389.59027 0 918200 -389.59027 -389.59027 -0.40472018 -0.12747478 -0.68194269 -0.40474306 -389.59027 0 918300 -389.59027 -389.59027 0.040263082 0.041390672 0.051468279 0.027930294 -389.59027 0 918400 -389.59027 -389.59027 0.0018161718 -0.0029725453 0.01023116 -0.0018100988 -389.59027 0 918500 -389.59027 -389.59027 -1.2420265e-05 -4.4966703e-06 -1.0497186e-05 -2.2266939e-05 -389.59027 0 918600 -389.59027 -389.59027 -1.3013053e-07 -4.5026585e-07 -4.2298105e-07 4.8285532e-07 -389.59027 0 918700 -389.59027 -389.59027 -6.4724497e-09 -1.2962615e-07 1.1141295e-07 -1.2041524e-09 -389.59027 0 918730 -389.59027 -389.59027 1.3433224e-08 5.5473414e-10 2.4180649e-08 1.5564289e-08 -389.59027 0 Loop time of 0.430945 on 1 procs for 788 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 = -389.590102612 -389.59026724 -389.59026724 Force two-norm initial, final = 0.273023 3.59015e-11 Force max component initial, final = 0.205975 2.87041e-11 Final line search alpha, max atom move = 1 2.87041e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 85.01 Neigh | 0.0069664 | 0.0069664 | 0.0069664 | 0.0 | 1.62 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 3.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.14 Other | | 0.04288 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 918730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918730 -389.55643 -389.55643 -21.8614 -237.02315 18.58068 152.85827 -389.55643 0 918800 -389.55661 -389.55661 5.9083867 2.3735289 6.2534115 9.0982199 -389.55661 0 918900 -389.55661 -389.55661 0.057991999 -0.33650076 0.15349358 0.35698318 -389.55661 0 919000 -389.55661 -389.55661 0.0094310367 0.013677055 0.01517898 -0.00056292507 -389.55661 0 919100 -389.55661 -389.55661 -5.7707581e-05 -0.00017782331 -0.00016192484 0.00016662542 -389.55661 0 919200 -389.55661 -389.55661 8.1371423e-07 1.970661e-05 -0.00020388732 0.00018662185 -389.55661 0 919300 -389.55661 -389.55661 2.3437465e-07 2.683742e-07 2.0820582e-07 2.2654394e-07 -389.55661 0 919400 -389.55661 -389.55661 1.195412e-08 1.467508e-09 1.3538649e-08 2.0856204e-08 -389.55661 0 919443 -389.55661 -389.55661 -3.4138818e-09 -1.3438986e-09 -2.7613324e-09 -6.1364144e-09 -389.55661 0 Loop time of 0.389917 on 1 procs for 713 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 = -389.55642734 -389.556612062 -389.556612062 Force two-norm initial, final = 0.3366 8.72554e-12 Force max component initial, final = 0.281379 7.28294e-12 Final line search alpha, max atom move = 1 7.28294e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33248 | 0.33248 | 0.33248 | 0.0 | 85.27 Neigh | 0.005125 | 0.005125 | 0.005125 | 0.0 | 1.31 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 3.25 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.14 Other | | 0.039 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 919443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919443 -389.52191 -389.52191 -33.796112 -214.17181 -31.345381 144.12885 -389.52191 0 919500 -389.52208 -389.52208 4.0711843 2.9170581 4.7137235 4.5827713 -389.52208 0 919600 -389.52209 -389.52209 0.11976579 -0.17235882 0.44009979 0.091556387 -389.52209 0 919700 -389.52209 -389.52209 0.0019324371 -0.0025230709 0.0034046673 0.0049157148 -389.52209 0 919762 -389.52209 -389.52209 0.0014912122 -0.0020207427 0.0029448092 0.0035495701 -389.52209 0 Loop time of 0.179743 on 1 procs for 319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521913025 -389.522088804 -389.522088804 Force two-norm initial, final = 0.309621 6.10797e-06 Force max component initial, final = 0.254246 4.21261e-06 Final line search alpha, max atom move = 1 4.21261e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14902 | 0.14902 | 0.14902 | 0.0 | 82.91 Neigh | 0.0069847 | 0.0069847 | 0.0069847 | 0.0 | 3.89 Comm | 0.0059788 | 0.0059788 | 0.0059788 | 0.0 | 3.33 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.13 Other | | 0.01749 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919762 -389.4899 -389.4899 -8.158439 -59.000567 -67.225415 101.75066 -389.4899 0 919800 -389.48998 -389.48998 -6.0424502 7.9116952 -19.707175 -6.3318707 -389.48998 0 919900 -389.48999 -389.48999 -1.0455451 -1.2624526 -0.84879089 -1.0253919 -389.48999 0 920000 -389.48999 -389.48999 0.067295769 0.032168639 0.083252922 0.086465745 -389.48999 0 920100 -389.48999 -389.48999 0.057530473 0.013398456 0.082817174 0.076375791 -389.48999 0 920200 -389.48999 -389.48999 -1.2837645e-05 -3.7992634e-05 0.0001242095 -0.0001247298 -389.48999 0 920300 -389.48999 -389.48999 -7.9557944e-07 -2.6999493e-05 -1.21378e-05 3.6750554e-05 -389.48999 0 920400 -389.48999 -389.48999 -1.3619997e-07 5.5999582e-06 -9.7191377e-06 3.7105795e-06 -389.48999 0 920500 -389.48999 -389.48999 -4.9927577e-07 1.6092784e-07 -9.0873062e-07 -7.5002455e-07 -389.48999 0 920555 -389.48999 -389.48999 1.2141494e-07 1.1906921e-07 1.6468309e-07 8.0492527e-08 -389.48999 0 Loop time of 0.435692 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489895779 -389.489993775 -389.489993775 Force two-norm initial, final = 0.162397 2.59712e-10 Force max component initial, final = 0.120787 1.95518e-10 Final line search alpha, max atom move = 1 1.95518e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37012 | 0.37012 | 0.37012 | 0.0 | 84.95 Neigh | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 1.72 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 3.25 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.13 Other | | 0.04327 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 920555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920555 -389.46584 -389.46584 81.799209 177.14784 -57.442332 125.69212 -389.46584 0 920600 -389.466 -389.466 1.3466634 8.2838128 4.8194347 -9.0632574 -389.466 0 920700 -389.46601 -389.46601 0.18690895 0.17068989 0.052382707 0.33765425 -389.46601 0 920800 -389.46601 -389.46601 0.26101886 0.085015691 0.39265645 0.30538444 -389.46601 0 920900 -389.46601 -389.46601 0.04606834 0.12318736 -0.062479494 0.077497154 -389.46601 0 921000 -389.46601 -389.46601 -0.0030337018 -0.0056482044 -0.0059060497 0.0024531486 -389.46601 0 921100 -389.46601 -389.46601 0.0008935243 0.00088305005 0.00068807377 0.0011094491 -389.46601 0 921200 -389.46601 -389.46601 7.3383066e-06 9.3527606e-06 7.7906e-06 4.8715592e-06 -389.46601 0 921275 -389.46601 -389.46601 -1.8384786e-05 -2.065782e-05 -2.0029764e-05 -1.4466775e-05 -389.46601 0 Loop time of 0.400698 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465840746 -389.466009053 -389.466009053 Force two-norm initial, final = 0.26839 3.82827e-08 Force max component initial, final = 0.210293 2.45206e-08 Final line search alpha, max atom move = 1 2.45206e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33976 | 0.33976 | 0.33976 | 0.0 | 84.79 Neigh | 0.0065823 | 0.0065823 | 0.0065823 | 0.0 | 1.64 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 3.29 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.13 Other | | 0.04057 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 921275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921275 -389.45071 -389.45071 32.524878 35.52486 -44.300809 106.35058 -389.45071 0 921300 -389.45077 -389.45077 8.1635763 7.6191028 14.585442 2.2861845 -389.45077 0 921400 -389.45078 -389.45078 0.52989125 1.1676377 0.26267267 0.15936343 -389.45078 0 921500 -389.45078 -389.45078 0.13145327 0.39926768 0.10834141 -0.11324926 -389.45078 0 921600 -389.45078 -389.45078 0.10081957 0.16101936 0.09407466 0.047364675 -389.45078 0 921700 -389.45078 -389.45078 0.032859951 0.080839584 -0.042530064 0.060270332 -389.45078 0 921727 -389.45078 -389.45078 0.00014099347 0.0045114841 -0.0068994221 0.0028109185 -389.45078 0 Loop time of 0.252549 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 = -389.45071083 -389.450782409 -389.450782409 Force two-norm initial, final = 0.143963 1.09139e-05 Force max component initial, final = 0.126265 8.19269e-06 Final line search alpha, max atom move = 1 8.19269e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 83.73 Neigh | 0.0071559 | 0.0071559 | 0.0071559 | 0.0 | 2.83 Comm | 0.0085185 | 0.0085185 | 0.0085185 | 0.0 | 3.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.12 Other | | 0.02504 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 921727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921727 -389.43607 -389.43607 39.500037 10.658712 -10.297106 118.13851 -389.43607 0 921800 -389.43614 -389.43614 -1.629958 0.47676917 -3.4542116 -1.9124317 -389.43614 0 921900 -389.43614 -389.43614 -1.4753992 -2.0641118 -1.7121016 -0.64998412 -389.43614 0 922000 -389.43614 -389.43614 -1.3715721 -1.5028777 -1.9135989 -0.69823971 -389.43614 0 922100 -389.43615 -389.43615 -0.17927601 0.37665114 -0.69987578 -0.2146034 -389.43615 0 922200 -389.43615 -389.43615 0.0051625319 -0.0080947908 0.022982055 0.0006003314 -389.43615 0 922300 -389.43615 -389.43615 -0.021797837 -0.024023577 -0.021973944 -0.01939599 -389.43615 0 922400 -389.43615 -389.43615 -0.010569281 -0.011003259 -0.0094196023 -0.011284981 -389.43615 0 922500 -389.43615 -389.43615 -0.0007950756 -0.00050524509 -0.00049126406 -0.0013887176 -389.43615 0 922600 -389.43615 -389.43615 1.3047783e-09 4.9374051e-08 -7.3398887e-08 2.793917e-08 -389.43615 0 922700 -389.43615 -389.43615 5.9931995e-09 2.4877792e-08 8.4705467e-09 -1.5368741e-08 -389.43615 0 922759 -389.43615 -389.43615 1.753626e-09 6.2134465e-10 -5.7320007e-10 5.2127336e-09 -389.43615 0 Loop time of 0.559445 on 1 procs for 1032 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 = -389.436066562 -389.436146059 -389.436146059 Force two-norm initial, final = 0.142281 6.40954e-12 Force max component initial, final = 0.140267 6.18869e-12 Final line search alpha, max atom move = 1 6.18869e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 84.88 Neigh | 0.0077007 | 0.0077007 | 0.0077007 | 0.0 | 1.38 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 3.35 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.05735 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 922759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922759 -389.42354 -389.42354 -6.1248465 -130.6085 11.826772 100.40718 -389.42354 0 922800 -389.4236 -389.4236 -8.7490086 -4.2831869 -10.588453 -11.375386 -389.4236 0 922900 -389.42361 -389.42361 -1.264284 1.2684305 -3.5471852 -1.5140974 -389.42361 0 923000 -389.42361 -389.42361 -0.76026899 0.52191995 -1.7936368 -1.0090901 -389.42361 0 923100 -389.42361 -389.42361 -0.65614713 -0.68597178 -0.20092279 -1.0815468 -389.42361 0 923200 -389.42361 -389.42361 -0.0014832822 0.0048840982 -0.05440933 0.045075385 -389.42361 0 923300 -389.42361 -389.42361 -3.5284607e-05 -3.3325882e-05 -3.543229e-05 -3.709565e-05 -389.42361 0 923400 -389.42361 -389.42361 -2.1419159e-06 -1.2212356e-05 3.1061744e-05 -2.5275136e-05 -389.42361 0 923437 -389.42361 -389.42361 2.1219451e-05 2.9618022e-05 1.9104499e-05 1.4935834e-05 -389.42361 0 Loop time of 0.366988 on 1 procs for 678 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 = -389.423539866 -389.423606281 -389.423606281 Force two-norm initial, final = 0.196481 4.66354e-08 Force max component initial, final = 0.155082 3.5174e-08 Final line search alpha, max atom move = 1 3.5174e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31065 | 0.31065 | 0.31065 | 0.0 | 84.65 Neigh | 0.0067694 | 0.0067694 | 0.0067694 | 0.0 | 1.84 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 3.31 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.13 Other | | 0.03687 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 923437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923437 -389.42103 -389.42103 -6.2136933 -145.95065 31.591792 95.71778 -389.42103 0 923500 -389.42109 -389.42109 -2.2215706 -2.9918995 -2.1846913 -1.4881209 -389.42109 0 923600 -389.4211 -389.4211 0.41028073 0.41735308 0.63719644 0.17629267 -389.4211 0 923700 -389.4211 -389.4211 0.41200239 0.13530658 0.48741601 0.61328457 -389.4211 0 923800 -389.4211 -389.4211 -0.097304494 -0.72526604 0.44474609 -0.01139353 -389.4211 0 923900 -389.4211 -389.4211 -0.0070380585 -0.0096910894 0.0022937123 -0.013716798 -389.4211 0 924000 -389.4211 -389.4211 -0.0010762193 -0.0065121698 0.0080401158 -0.004756604 -389.4211 0 924100 -389.4211 -389.4211 -0.00022324177 -0.001475548 0.0015873179 -0.00078149516 -389.4211 0 924200 -389.4211 -389.4211 2.5411565e-05 2.5376602e-05 2.6548204e-05 2.430989e-05 -389.4211 0 924300 -389.4211 -389.4211 -5.7946278e-08 -7.3919322e-08 -4.2010377e-08 -5.7909134e-08 -389.4211 0 924389 -389.4211 -389.4211 7.4549287e-09 6.3243872e-09 4.6761114e-09 1.1364287e-08 -389.4211 0 Loop time of 0.512767 on 1 procs for 952 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 = -389.42102696 -389.421095861 -389.421095861 Force two-norm initial, final = 0.211128 1.84818e-11 Force max component initial, final = 0.1733 1.34919e-11 Final line search alpha, max atom move = 1 1.34919e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 85.68 Neigh | 0.0033386 | 0.0033386 | 0.0033386 | 0.0 | 0.65 Comm | 0.016841 | 0.016841 | 0.016841 | 0.0 | 3.28 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.13 Other | | 0.05241 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924389 -389.42593 -389.42593 85.23304 65.853017 44.706315 145.13979 -389.42593 0 924400 -389.426 -389.426 -54.362197 -48.913726 -30.185797 -83.987068 -389.426 0 924500 -389.42604 -389.42604 0.83021432 1.4239287 0.0073895107 1.0593247 -389.42604 0 924600 -389.42604 -389.42604 0.61355554 0.87540334 0.83012472 0.13513855 -389.42604 0 924700 -389.42605 -389.42605 0.42248047 0.50542172 0.18411864 0.57790107 -389.42605 0 924800 -389.42605 -389.42605 0.057837333 0.051646439 0.091272977 0.030592584 -389.42605 0 924900 -389.42605 -389.42605 -0.012310522 -0.011428664 -0.022964971 -0.0025379321 -389.42605 0 925000 -389.42605 -389.42605 0.0054380328 0.0052190658 -0.0018307211 0.012925754 -389.42605 0 925057 -389.42605 -389.42605 0.00025954664 0.0048352986 -0.0042876741 0.00023101549 -389.42605 0 Loop time of 0.364461 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425934042 -389.426045402 -389.426045402 Force two-norm initial, final = 0.197313 8.49367e-06 Force max component initial, final = 0.172338 5.74193e-06 Final line search alpha, max atom move = 1 5.74193e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30608 | 0.30608 | 0.30608 | 0.0 | 83.98 Neigh | 0.0091243 | 0.0091243 | 0.0091243 | 0.0 | 2.50 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.34 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.13 Other | | 0.0365 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 925057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925057 -389.43399 -389.43399 155.60453 206.78298 43.395268 216.63536 -389.43399 0 925100 -389.43428 -389.43428 7.5712285 8.9176258 5.9988852 7.7971746 -389.43428 0 925200 -389.43432 -389.43432 -0.32586253 -0.55877426 0.59368911 -1.0125025 -389.43432 0 925300 -389.43432 -389.43432 0.12053934 0.14930822 0.086560471 0.12574933 -389.43432 0 925400 -389.43432 -389.43432 0.093640294 0.10542072 0.24037217 -0.064872015 -389.43432 0 925500 -389.43432 -389.43432 -0.00083373058 -0.00075444488 0.00036351951 -0.0021102664 -389.43432 0 925600 -389.43432 -389.43432 0.00042346129 8.8788547e-05 0.00019288379 0.00098871152 -389.43432 0 925700 -389.43432 -389.43432 -0.0012454385 0.00044355513 -0.0017964799 -0.0023833908 -389.43432 0 925800 -389.43432 -389.43432 -1.3353646e-07 1.8325989e-05 -2.4819417e-05 6.0928183e-06 -389.43432 0 925895 -389.43432 -389.43432 2.5565004e-07 1.6819251e-07 4.2254128e-07 1.7621634e-07 -389.43432 0 Loop time of 0.461312 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433991878 -389.434316989 -389.434316989 Force two-norm initial, final = 0.360591 6.33359e-10 Force max component initial, final = 0.257262 5.01963e-10 Final line search alpha, max atom move = 1 5.01963e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 83.25 Neigh | 0.015274 | 0.015274 | 0.015274 | 0.0 | 3.31 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 3.39 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.14 Other | | 0.0456 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 925895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925895 -389.44421 -389.44421 169.26374 205.20188 21.930768 280.65859 -389.44421 0 925900 -389.44438 -389.44438 121.13771 88.073001 -33.749905 309.09005 -389.44438 0 926000 -389.44481 -389.44481 -0.22716219 -1.7729653 1.7757662 -0.68428753 -389.44481 0 926100 -389.44482 -389.44482 -0.023261059 0.0095118565 -0.011015946 -0.068279087 -389.44482 0 926200 -389.44482 -389.44482 0.027906547 0.033641425 0.034941591 0.015136625 -389.44482 0 926300 -389.44482 -389.44482 0.0023214364 0.0022029964 0.0023457522 0.0024155605 -389.44482 0 926400 -389.44482 -389.44482 3.8134819e-06 3.7508931e-05 -3.6819072e-05 1.0750586e-05 -389.44482 0 926500 -389.44482 -389.44482 -9.3855494e-07 -8.3368404e-07 -1.4905747e-06 -4.9140609e-07 -389.44482 0 926504 -389.44482 -389.44482 -7.4339984e-09 1.9006744e-08 -1.0436649e-08 -3.087209e-08 -389.44482 0 Loop time of 0.343904 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444208036 -389.444816249 -389.444816249 Force two-norm initial, final = 0.415551 1.82882e-10 Force max component initial, final = 0.333367 4.75459e-11 Final line search alpha, max atom move = 1 4.75459e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2805 | 0.2805 | 0.2805 | 0.0 | 81.56 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 5.11 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03344 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 926504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926504 -389.45531 -389.45531 154.05743 130.8781 11.601069 319.69312 -389.45531 0 926600 -389.45609 -389.45609 -0.79033647 14.843848 -14.889778 -2.3250795 -389.45609 0 926700 -389.4561 -389.4561 -2.88299 -2.4109974 -3.7546605 -2.4833123 -389.4561 0 926800 -389.4561 -389.4561 -0.21554871 -0.29953756 -0.20249197 -0.14461662 -389.4561 0 926900 -389.4561 -389.4561 0.10726884 -0.027385712 0.13026898 0.21892326 -389.4561 0 927000 -389.4561 -389.4561 -0.088884322 -0.058928593 -0.025596141 -0.18212823 -389.4561 0 927100 -389.4561 -389.4561 0.012980373 -0.060800798 -0.011487957 0.11122987 -389.4561 0 927200 -389.4561 -389.4561 0.0048754377 0.019658594 -0.011441953 0.0064096725 -389.4561 0 927300 -389.4561 -389.4561 8.5056619e-05 5.5421732e-05 -0.00052720588 0.00072695401 -389.4561 0 927400 -389.4561 -389.4561 9.4147272e-06 6.2466012e-06 1.0161467e-05 1.1836114e-05 -389.4561 0 927500 -389.4561 -389.4561 2.7384286e-07 5.0888846e-07 2.6158541e-07 5.1054704e-08 -389.4561 0 927541 -389.4561 -389.4561 -2.2536436e-08 -3.0956181e-08 -1.2829185e-08 -2.3823942e-08 -389.4561 0 Loop time of 0.57679 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455313494 -389.456104239 -389.456104239 Force two-norm initial, final = 0.412422 5.8322e-11 Force max component initial, final = 0.379841 3.67907e-11 Final line search alpha, max atom move = 1 3.67907e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47574 | 0.47574 | 0.47574 | 0.0 | 82.48 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 3.94 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.46 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.14 Other | | 0.05748 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 78 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 : 927541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927541 -389.46491 -389.46491 176.60104 90.101875 30.245261 409.45597 -389.46491 0 927600 -389.46607 -389.46607 -0.85768151 -5.5872858 8.0606563 -5.0464151 -389.46607 0 927700 -389.46623 -389.46623 -1.0811798 0.89684532 -1.7660118 -2.3743731 -389.46623 0 927800 -389.46624 -389.46624 0.71293798 -0.66682921 1.6086245 1.1970186 -389.46624 0 927900 -389.46624 -389.46624 0.17171009 0.11782206 0.15003438 0.24727384 -389.46624 0 928000 -389.46624 -389.46624 0.0043971794 0.0044587414 0.0047906588 0.003942138 -389.46624 0 928100 -389.46624 -389.46624 -0.00017446104 -0.00019597924 -0.00011947398 -0.00020792989 -389.46624 0 928200 -389.46624 -389.46624 4.6166841e-07 3.2340572e-07 4.3981324e-07 6.2178627e-07 -389.46624 0 928300 -389.46624 -389.46624 9.3871962e-09 8.3260687e-08 -5.5147603e-09 -4.9584338e-08 -389.46624 0 928325 -389.46624 -389.46624 -1.6788872e-08 -2.1788323e-08 -1.5602405e-08 -1.2975889e-08 -389.46624 0 Loop time of 0.444424 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 = -389.464906372 -389.466236171 -389.466236171 Force two-norm initial, final = 0.501838 4.14375e-11 Force max component initial, final = 0.486644 2.5907e-11 Final line search alpha, max atom move = 1 2.5907e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 81.05 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 5.43 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 3.52 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.13 Other | | 0.04377 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 928325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928325 -389.46825 -389.46825 5.0648334 -21.747985 28.041196 8.9012886 -389.46825 0 928400 -389.46825 -389.46825 0.13837721 0.24562644 0.084388097 0.085117099 -389.46825 0 928500 -389.46825 -389.46825 -0.00089694335 -0.0010976429 -0.00097701653 -0.00061617062 -389.46825 0 928600 -389.46825 -389.46825 5.7333739e-05 5.9845299e-05 6.0021302e-05 5.2134616e-05 -389.46825 0 928700 -389.46825 -389.46825 3.243907e-08 1.0899547e-08 3.8468464e-08 4.7949198e-08 -389.46825 0 928763 -389.46825 -389.46825 -2.5977446e-08 4.3334411e-07 -1.0057638e-07 -4.1070008e-07 -389.46825 0 Loop time of 0.22912 on 1 procs for 438 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 = -389.468251996 -389.468253656 -389.468253656 Force two-norm initial, final = 0.0435471 7.54041e-10 Force max component initial, final = 0.0333395 5.15247e-10 Final line search alpha, max atom move = 1 5.15247e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19682 | 0.19682 | 0.19682 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075979 | 0.0075979 | 0.0075979 | 0.0 | 3.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.14 Other | | 0.02433 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928763 -389.4559 -389.4559 -146.14341 -114.68326 10.431415 -334.17838 -389.4559 0 928800 -389.45659 -389.45659 -9.7613955 -8.7202351 -6.5039981 -14.059953 -389.45659 0 928900 -389.45685 -389.45685 0.45133397 0.26034629 0.45666982 0.6369858 -389.45685 0 929000 -389.45686 -389.45686 -0.045988489 0.51162957 -0.033003977 -0.61659106 -389.45686 0 929100 -389.45686 -389.45686 0.023417703 0.062420124 -0.023456253 0.031289239 -389.45686 0 929200 -389.45686 -389.45686 0.00099303284 -0.012497574 0.0075039353 0.0079727368 -389.45686 0 929300 -389.45686 -389.45686 0.00059200062 0.00075346876 0.00052010983 0.00050242328 -389.45686 0 929400 -389.45686 -389.45686 7.6861058e-07 -3.0398829e-06 3.9166113e-06 1.4291033e-06 -389.45686 0 929500 -389.45686 -389.45686 4.2866626e-08 -1.7936891e-07 2.8071929e-07 2.7249504e-08 -389.45686 0 929588 -389.45686 -389.45686 -7.6864393e-09 -1.4224647e-08 -5.8399341e-09 -2.9947364e-09 -389.45686 0 Loop time of 0.468573 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 = -389.455898176 -389.456856459 -389.456856459 Force two-norm initial, final = 0.421945 2.01441e-11 Force max component initial, final = 0.397323 1.69057e-11 Final line search alpha, max atom move = 1 1.69057e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37317 | 0.37317 | 0.37317 | 0.0 | 79.64 Neigh | 0.031824 | 0.031824 | 0.031824 | 0.0 | 6.79 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 3.61 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.04596 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 112 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 : 929588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929588 -389.42814 -389.42814 -131.42383 -125.4092 8.3818633 -277.24415 -389.42814 0 929600 -389.42835 -389.42835 -29.918849 -13.503436 -8.917657 -67.335455 -389.42835 0 929700 -389.42865 -389.42865 3.3834055 7.7378997 1.2953161 1.1170006 -389.42865 0 929800 -389.42866 -389.42866 0.065060856 0.087984092 0.011895557 0.095302918 -389.42866 0 929900 -389.42866 -389.42866 0.11078667 -0.16956284 0.02903445 0.4728884 -389.42866 0 930000 -389.42866 -389.42866 0.014221293 0.016126045 0.018049728 0.0084881054 -389.42866 0 930039 -389.42866 -389.42866 0.054224171 0.057188529 0.052731821 0.052752162 -389.42866 0 Loop time of 0.2603 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42814327 -389.428656379 -389.428656379 Force two-norm initial, final = 0.363587 0.0001123 Force max component initial, final = 0.329516 6.79545e-05 Final line search alpha, max atom move = 1 6.79545e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20454 | 0.20454 | 0.20454 | 0.0 | 78.58 Neigh | 0.020909 | 0.020909 | 0.020909 | 0.0 | 8.03 Comm | 0.0094547 | 0.0094547 | 0.0094547 | 0.0 | 3.63 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.13 Other | | 0.025 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 76 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 : 930039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930039 -389.37559 -389.37559 -34.21833 -108.90448 2.6705407 3.5789487 -389.37559 0 930100 -389.37603 -389.37603 0.056435057 0.06411764 0.057270687 0.047916845 -389.37603 0 930200 -389.37603 -389.37603 -0.001876189 0.016775745 -0.050968701 0.028564389 -389.37603 0 930221 -389.37603 -389.37603 -0.0027918285 0.0015840628 -0.00061546627 -0.0093440819 -389.37603 0 Loop time of 0.0991819 on 1 procs for 182 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 = -389.375585049 -389.376028115 -389.376028115 Force two-norm initial, final = 0.15431 1.30548e-05 Force max component initial, final = 0.129406 1.11024e-05 Final line search alpha, max atom move = 1 1.11024e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082348 | 0.082348 | 0.082348 | 0.0 | 83.03 Neigh | 0.0033584 | 0.0033584 | 0.0033584 | 0.0 | 3.39 Comm | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 3.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.14 Other | | 0.009927 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 930221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930221 -389.2944 -389.2944 105.84783 -27.154577 5.1196288 339.57842 -389.2944 0 930300 -389.29697 -389.29697 69.926503 85.567359 21.842702 102.36945 -389.29697 0 930400 -389.29702 -389.29702 0.61287802 0.95039928 0.59408555 0.29414923 -389.29702 0 930500 -389.29702 -389.29702 0.21421307 0.18289447 0.32415709 0.13558766 -389.29702 0 930600 -389.29702 -389.29702 -0.44430406 -0.42268533 -0.49116275 -0.41906409 -389.29702 0 930700 -389.29702 -389.29702 -0.0036642082 -0.0055720598 -0.0047616503 -0.00065891444 -389.29702 0 930714 -389.29702 -389.29702 0.0036387383 0.0037196618 0.0038408871 0.003355666 -389.29702 0 Loop time of 0.284652 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294403754 -389.297019596 -389.297019596 Force two-norm initial, final = 0.443864 8.74564e-06 Force max component initial, final = 0.403495 4.56443e-06 Final line search alpha, max atom move = 1 4.56443e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22292 | 0.22292 | 0.22292 | 0.0 | 78.31 Neigh | 0.023884 | 0.023884 | 0.023884 | 0.0 | 8.39 Comm | 0.010399 | 0.010399 | 0.010399 | 0.0 | 3.65 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.13 Other | | 0.02702 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 930714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930714 -389.19299 -389.19299 235.2137 68.05631 42.337497 595.24728 -389.19299 0 930800 -389.19811 -389.19811 1.8195853 3.3386182 1.0916601 1.0284776 -389.19811 0 930900 -389.19816 -389.19816 -0.34338333 -1.3853534 -0.26466134 0.61986479 -389.19816 0 931000 -389.19816 -389.19816 -0.027690681 0.094601187 0.0095073197 -0.18718055 -389.19816 0 931040 -389.19816 -389.19816 0.006748882 0.0048480524 0.0036978492 0.011700744 -389.19816 0 Loop time of 0.194241 on 1 procs for 326 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 = -389.192990271 -389.198158492 -389.198158492 Force two-norm initial, final = 0.758174 4.77716e-05 Force max component initial, final = 0.70743 1.39041e-05 Final line search alpha, max atom move = 1 1.39041e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14723 | 0.14723 | 0.14723 | 0.0 | 75.80 Neigh | 0.021447 | 0.021447 | 0.021447 | 0.0 | 11.04 Comm | 0.0072703 | 0.0072703 | 0.0072703 | 0.0 | 3.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.11 Other | | 0.01804 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 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 : 931040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931040 -389.0812 -389.0812 334.41957 207.28433 82.854442 713.11995 -389.0812 0 931100 -389.08805 -389.08805 -11.042028 18.01644 -41.110533 -10.031989 -389.08805 0 931200 -389.08816 -389.08816 -0.76941262 -1.9119548 0.5437891 -0.94007219 -389.08816 0 931300 -389.08816 -389.08816 -0.10840993 0.1320064 -0.16756852 -0.28966769 -389.08816 0 931400 -389.08816 -389.08816 0.0070450976 -0.022428381 0.047234913 -0.0036712401 -389.08816 0 931500 -389.08816 -389.08816 -0.00056086541 0.0027425335 -0.00021193762 -0.0042131921 -389.08816 0 931600 -389.08816 -389.08816 0.00022351179 0.00020492578 0.0002749145 0.00019069507 -389.08816 0 931700 -389.08816 -389.08816 1.8698034e-07 -1.9455272e-07 -1.8230995e-06 2.5785932e-06 -389.08816 0 931800 -389.08816 -389.08816 -4.2945007e-08 -8.5529953e-08 1.3234386e-08 -5.6539452e-08 -389.08816 0 931900 -389.08816 -389.08816 2.4038172e-09 2.1047412e-09 1.1191519e-09 3.9875585e-09 -389.08816 0 931998 -389.08816 -389.08816 -7.5867153e-10 1.301644e-09 2.3166656e-09 -5.8943242e-09 -389.08816 0 Loop time of 0.523315 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081200206 -389.088157959 -389.088157959 Force two-norm initial, final = 0.939458 8.69434e-12 Force max component initial, final = 0.8478 7.00764e-12 Final line search alpha, max atom move = 1 7.00764e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4324 | 0.4324 | 0.4324 | 0.0 | 82.63 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.47 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 3.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.14 Other | | 0.05359 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 931998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931998 -388.96818 -388.96818 436.98977 327.37945 135.20729 848.38257 -388.96818 0 932000 -388.96876 -388.96876 -31.731442 19.048332 86.922555 -201.16521 -388.96876 0 932100 -388.97722 -388.97722 -6.8806107 -4.1610825 -5.2219798 -11.25877 -388.97722 0 932200 -388.97722 -388.97722 0.13913522 0.033836941 -1.1378761 1.5214448 -388.97722 0 932300 -388.97722 -388.97722 -0.49385489 -0.4365659 -0.47787067 -0.56712811 -388.97722 0 932400 -388.97722 -388.97722 0.19355418 0.89577896 0.13383655 -0.44895297 -388.97722 0 932500 -388.97722 -388.97722 -0.016099762 -0.022630192 -0.035434605 0.0097655101 -388.97722 0 932600 -388.97722 -388.97722 0.0021660429 0.0023225858 0.0018779321 0.002297611 -388.97722 0 932700 -388.97722 -388.97722 -3.1288855e-05 -2.7260032e-05 -3.3038166e-05 -3.3568368e-05 -388.97722 0 932800 -388.97722 -388.97722 -3.9364855e-06 -9.2372579e-07 -6.2424174e-06 -4.6433135e-06 -388.97722 0 932872 -388.97722 -388.97722 -4.1935518e-09 -1.5433479e-07 -2.3538035e-08 1.6529217e-07 -388.97722 0 Loop time of 0.476666 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968178118 -388.977224075 -388.977224075 Force two-norm initial, final = 1.14531 2.72595e-10 Force max component initial, final = 1.00906 1.96613e-10 Final line search alpha, max atom move = 1 1.96613e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39274 | 0.39274 | 0.39274 | 0.0 | 82.39 Neigh | 0.017893 | 0.017893 | 0.017893 | 0.0 | 3.75 Comm | 0.016664 | 0.016664 | 0.016664 | 0.0 | 3.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04865 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 932872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932872 -388.86005 -388.86005 422.76919 290.83424 105.98562 871.4877 -388.86005 0 932900 -388.86882 -388.86882 38.965337 27.283471 44.965254 44.647286 -388.86882 0 933000 -388.86956 -388.86956 -5.9247654 -20.977709 9.1914672 -5.9880548 -388.86956 0 933100 -388.86957 -388.86957 -0.094458039 -0.27519854 -0.11448504 0.10630947 -388.86957 0 933200 -388.86957 -388.86957 -0.29381849 -0.56599124 0.20864534 -0.52410956 -388.86957 0 933300 -388.86957 -388.86957 -0.25600207 -0.59577455 0.28304602 -0.45527768 -388.86957 0 933400 -388.86957 -388.86957 -0.088924692 -0.054375325 -0.14443405 -0.067964696 -388.86957 0 933500 -388.86957 -388.86957 -0.072470568 0.059328765 -0.11816302 -0.15857745 -388.86957 0 933600 -388.86957 -388.86957 -0.0034266727 0.063685987 -0.048036233 -0.025929773 -388.86957 0 933700 -388.86957 -388.86957 0.0011628148 0.0015852318 0.00079283054 0.0011103819 -388.86957 0 933800 -388.86957 -388.86957 -0.00010490237 0.00043507919 -0.00059249117 -0.00015729513 -388.86957 0 933900 -388.86957 -388.86957 -7.2719173e-05 -9.0504014e-05 -3.9455071e-05 -8.8198433e-05 -388.86957 0 934000 -388.86957 -388.86957 1.5452562e-08 7.0984599e-07 -1.0167669e-06 3.5327859e-07 -388.86957 0 934100 -388.86957 -388.86957 2.6208603e-09 8.2671439e-09 -3.1966468e-09 2.7920839e-09 -388.86957 0 934116 -388.86957 -388.86957 -1.0273137e-08 -1.3651157e-08 -1.1436681e-08 -5.7315734e-09 -388.86957 0 Loop time of 0.685744 on 1 procs for 1244 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 = -388.860048611 -388.869569861 -388.869569861 Force two-norm initial, final = 1.15119 2.38969e-11 Force max component initial, final = 1.03716 1.62568e-11 Final line search alpha, max atom move = 1 1.62568e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56889 | 0.56889 | 0.56889 | 0.0 | 82.96 Neigh | 0.023011 | 0.023011 | 0.023011 | 0.0 | 3.36 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 3.44 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.13 Other | | 0.06917 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 934116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934116 -388.75721 -388.75721 424.71905 288.34896 106.81695 878.99125 -388.75721 0 934200 -388.76766 -388.76766 -2.6566527 -3.6931726 -2.941886 -1.3348995 -388.76766 0 934300 -388.76786 -388.76786 3.0523107 2.2298999 0.91812538 6.0089068 -388.76786 0 934400 -388.76786 -388.76786 1.4499787 0.26818859 2.8792954 1.2024522 -388.76786 0 934500 -388.76786 -388.76786 0.070441301 0.14941646 -0.13006086 0.1919683 -388.76786 0 934600 -388.76786 -388.76786 0.46548737 0.45524296 0.41147701 0.52974215 -388.76786 0 934700 -388.76786 -388.76786 0.2929301 0.24057157 0.25029258 0.38792614 -388.76786 0 934800 -388.76786 -388.76786 0.15151274 0.23073886 0.22668009 -0.0028807298 -388.76786 0 934900 -388.76787 -388.76787 0.12345161 -0.21067347 0.2071283 0.37390001 -388.76787 0 935000 -388.76787 -388.76787 -0.11251511 -0.27602679 -0.15130617 0.089787621 -388.76787 0 935100 -388.76787 -388.76787 0.060351821 0.079252595 0.089317638 0.01248523 -388.76787 0 935200 -388.76787 -388.76787 -0.0093630239 -0.010871144 -0.0015908595 -0.015627068 -388.76787 0 935300 -388.76787 -388.76787 -0.00020536597 0.0044981618 -0.0018585421 -0.0032557175 -388.76787 0 935400 -388.76787 -388.76787 -0.00024194598 -0.00017728927 -0.00028353917 -0.00026500951 -388.76787 0 935416 -388.76787 -388.76787 -2.24731e-07 -9.0811394e-06 3.2699313e-06 5.1370151e-06 -388.76787 0 Loop time of 0.718106 on 1 procs for 1300 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757208608 -388.767865157 -388.767865157 Force two-norm initial, final = 1.15701 2.18665e-08 Force max component initial, final = 1.04672 1.08225e-08 Final line search alpha, max atom move = 1 1.08225e-08 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5948 | 0.5948 | 0.5948 | 0.0 | 82.83 Neigh | 0.025322 | 0.025322 | 0.025322 | 0.0 | 3.53 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 3.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.13 Other | | 0.07214 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 935416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935416 -388.76385 -388.76385 -2.8089354 -12.157521 -9.2036109 12.934326 -388.76385 0 935500 -388.76386 -388.76386 0.30209028 0.60632834 -0.094241108 0.39418361 -388.76386 0 935600 -388.76386 -388.76386 -4.5611544e-05 3.9402048e-05 0.0019169558 -0.0020931925 -388.76386 0 935700 -388.76386 -388.76386 6.6040496e-05 8.1318922e-05 7.5771977e-05 4.103059e-05 -388.76386 0 935800 -388.76386 -388.76386 -1.3357955e-05 -1.4934013e-05 -1.2297916e-05 -1.2841935e-05 -388.76386 0 935900 -388.76386 -388.76386 1.9489667e-07 1.2672753e-07 2.2036987e-07 2.375926e-07 -388.76386 0 935908 -388.76386 -388.76386 2.0936323e-08 1.9177026e-08 3.208881e-08 1.1543134e-08 -388.76386 0 Loop time of 0.263936 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 = -388.763853082 -388.76386001 -388.76386001 Force two-norm initial, final = 0.0252649 4.97816e-11 Force max component initial, final = 0.0154136 3.824e-11 Final line search alpha, max atom move = 1 3.824e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22448 | 0.22448 | 0.22448 | 0.0 | 85.05 Neigh | 0.0029016 | 0.0029016 | 0.0029016 | 0.0 | 1.10 Comm | 0.0089321 | 0.0089321 | 0.0089321 | 0.0 | 3.38 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.14 Other | | 0.0272 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 935908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935908 -388.66497 -388.66497 486.26759 412.05306 154.62781 892.12191 -388.66497 0 936000 -388.67876 -388.67876 -8.5671643 -3.2740676 -14.359958 -8.0674677 -388.67876 0 936100 -388.67891 -388.67891 0.38271517 2.4392575 -3.6499176 2.3588056 -388.67891 0 936200 -388.67892 -388.67892 1.0468292 0.48955964 1.9428937 0.70803437 -388.67892 0 936300 -388.67893 -388.67893 0.38342416 0.49603129 0.38396881 0.27027238 -388.67893 0 936400 -388.67893 -388.67893 0.0032222903 0.0072707979 0.00090898283 0.0014870902 -388.67893 0 936500 -388.67893 -388.67893 1.1024201e-05 8.3154849e-05 -3.7636058e-05 -1.2446189e-05 -388.67893 0 936600 -388.67893 -388.67893 -7.8726059e-09 2.4611717e-06 2.4303469e-07 -2.7278242e-06 -388.67893 0 936700 -388.67893 -388.67893 -4.078881e-09 8.4772108e-10 -1.0866806e-08 -2.2175578e-09 -388.67893 0 936755 -388.67893 -388.67893 3.7278773e-09 4.3664878e-09 -3.6261347e-09 1.0443279e-08 -388.67893 0 Loop time of 0.470626 on 1 procs for 847 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 = -388.664968713 -388.678926103 -388.678926103 Force two-norm initial, final = 1.22964 1.50102e-11 Force max component initial, final = 1.06313 1.2444e-11 Final line search alpha, max atom move = 1 1.2444e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38223 | 0.38223 | 0.38223 | 0.0 | 81.22 Neigh | 0.024841 | 0.024841 | 0.024841 | 0.0 | 5.28 Comm | 0.016539 | 0.016539 | 0.016539 | 0.0 | 3.51 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.13 Other | | 0.04634 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 89 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 : 936755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936755 -388.60742 -388.60742 450.9557 432.93182 214.65178 705.28349 -388.60742 0 936800 -388.62317 -388.62317 -32.093286 -38.377662 -20.313871 -37.588324 -388.62317 0 936900 -388.62722 -388.62722 -3.6484951 -0.33593755 -6.4787071 -4.1308406 -388.62722 0 937000 -388.62728 -388.62728 -2.6664398 -7.4059078 1.899912 -2.4933237 -388.62728 0 937100 -388.6273 -388.6273 0.81817452 0.20411317 0.095268467 2.1551419 -388.6273 0 937200 -388.6273 -388.6273 -0.82330568 -0.87702633 -0.88296864 -0.70992207 -388.6273 0 937300 -388.6273 -388.6273 -0.0009651281 -0.00027595717 0.007802052 -0.010421479 -388.6273 0 937400 -388.6273 -388.6273 4.6987507e-07 4.4578358e-05 2.5569134e-05 -6.8737867e-05 -388.6273 0 937500 -388.6273 -388.6273 2.5613173e-06 2.0044685e-06 2.2070825e-06 3.4724011e-06 -388.6273 0 937600 -388.6273 -388.6273 -1.2924843e-07 -1.3856325e-07 -1.1676624e-07 -1.3241578e-07 -388.6273 0 937700 -388.6273 -388.6273 2.5679053e-09 7.8707644e-09 -3.3276507e-09 3.160602e-09 -388.6273 0 937800 -388.6273 -388.6273 -1.0615083e-09 -1.5530882e-09 4.5198871e-10 -2.0834255e-09 -388.6273 0 937900 -388.6273 -388.6273 1.0210444e-09 1.055869e-09 1.075285e-09 9.3197938e-10 -388.6273 0 937902 -388.6273 -388.6273 -1.8243319e-09 1.1987437e-09 -4.7593254e-09 -1.9124139e-09 -388.6273 0 Loop time of 0.64111 on 1 procs for 1147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607415839 -388.627300011 -388.627300011 Force two-norm initial, final = 1.05501 6.32862e-12 Force max component initial, final = 0.841393 5.69212e-12 Final line search alpha, max atom move = 1 5.69212e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51809 | 0.51809 | 0.51809 | 0.0 | 80.81 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 5.67 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 3.54 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06302 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937902 -388.60059 -388.60059 432.2328 421.36672 248.77815 626.55353 -388.60059 0 938000 -388.61559 -388.61559 -21.586653 -36.266077 -24.335921 -4.1579604 -388.61559 0 938100 -388.61613 -388.61613 4.4459596 19.304141 15.516132 -21.482394 -388.61613 0 938200 -388.61618 -388.61618 4.1777846 6.364341 2.5281603 3.6408525 -388.61618 0 938300 -388.61618 -388.61618 0.058545057 0.063245684 0.071496523 0.040892965 -388.61618 0 938400 -388.61618 -388.61618 0.45954997 0.33779896 0.59201301 0.44883795 -388.61618 0 938500 -388.61618 -388.61618 0.015416759 0.014805945 0.016225404 0.015218927 -388.61618 0 938600 -388.61618 -388.61618 0.008672426 0.014649409 0.012794859 -0.0014269903 -388.61618 0 938700 -388.61618 -388.61618 3.7591011e-05 8.2501823e-06 -0.0013482794 0.0014528023 -388.61618 0 938706 -388.61618 -388.61618 1.0319614e-05 -8.388245e-05 -0.00016609447 0.00028093576 -388.61618 0 Loop time of 0.47227 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600591422 -388.616182202 -388.616182202 Force two-norm initial, final = 0.97501 4.23847e-07 Force max component initial, final = 0.749285 3.35997e-07 Final line search alpha, max atom move = 1 3.35997e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 77.00 Neigh | 0.046301 | 0.046301 | 0.046301 | 0.0 | 9.80 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 3.71 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04407 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 165 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938706 -388.6207 -388.6207 442.71543 527.17619 74.34168 726.62843 -388.6207 0 938800 -388.63501 -388.63501 8.3637223 11.888688 21.678373 -8.4758937 -388.63501 0 938900 -388.63661 -388.63661 -13.418755 -8.3181981 -22.492319 -9.445747 -388.63661 0 939000 -388.63668 -388.63668 5.4254458 5.1643243 5.3804811 5.7315321 -388.63668 0 939100 -388.63668 -388.63668 -0.68622674 -1.0210297 -0.78383171 -0.25381878 -388.63668 0 939200 -388.63668 -388.63668 -0.27157384 -0.37317885 -0.17415435 -0.26738833 -388.63668 0 939300 -388.63668 -388.63668 -0.15589204 -0.1529805 -0.082705496 -0.23199011 -388.63668 0 939400 -388.63668 -388.63668 -0.24778227 -0.47621482 -0.26127738 -0.0058546095 -388.63668 0 939500 -388.63668 -388.63668 0.0070049296 0.0010454778 0.0087058055 0.011263505 -388.63668 0 939600 -388.63668 -388.63668 -0.060054338 -0.067116345 -0.067791853 -0.045254815 -388.63668 0 939700 -388.63668 -388.63668 -0.0035380774 -0.004519022 -0.00054006464 -0.0055551456 -388.63668 0 939800 -388.63668 -388.63668 -0.0011487551 -0.00091075227 -0.0011413782 -0.0013941347 -388.63668 0 939900 -388.63668 -388.63668 4.7212408e-05 0.00016927327 7.1387287e-06 -3.4774772e-05 -388.63668 0 940000 -388.63668 -388.63668 -7.1280559e-08 -7.9575387e-08 -6.8888716e-08 -6.5377575e-08 -388.63668 0 940004 -388.63668 -388.63668 -6.3057388e-09 -4.5063458e-08 -5.277737e-09 3.1423978e-08 -388.63668 0 Loop time of 0.733628 on 1 procs for 1298 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 = -388.620703545 -388.636680406 -388.636680406 Force two-norm initial, final = 1.09337 6.87122e-11 Force max component initial, final = 0.870484 5.40518e-11 Final line search alpha, max atom move = 1 5.40518e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58585 | 0.58585 | 0.58585 | 0.0 | 79.86 Neigh | 0.048839 | 0.048839 | 0.048839 | 0.0 | 6.66 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 3.57 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.13 Other | | 0.07167 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940004 -388.66002 -388.66002 215.7445 248.68307 75.403374 323.14704 -388.66002 0 940100 -388.66186 -388.66186 -16.441201 -9.0004703 -19.352193 -20.97094 -388.66186 0 940200 -388.66193 -388.66193 0.90687122 0.10740991 2.0545393 0.55866442 -388.66193 0 940300 -388.66193 -388.66193 -0.017314424 -0.69595948 0.71108813 -0.067071918 -388.66193 0 940400 -388.66193 -388.66193 -0.086982875 -0.086422274 -0.1620239 -0.012502453 -388.66193 0 940500 -388.66193 -388.66193 -0.21846631 -0.037865428 -0.31448585 -0.30304766 -388.66193 0 940600 -388.66193 -388.66193 -0.035607256 -0.055944109 -0.034482743 -0.016394915 -388.66193 0 940700 -388.66193 -388.66193 -0.0033286486 -0.0038681964 -0.0026294945 -0.0034882548 -388.66193 0 940800 -388.66193 -388.66193 1.5789713e-06 0.00037040145 -0.00040433125 3.8666715e-05 -388.66193 0 940900 -388.66193 -388.66193 4.1555438e-07 4.8381636e-07 4.3228968e-07 3.305571e-07 -388.66193 0 940923 -388.66193 -388.66193 -9.3550768e-07 -8.9705709e-07 -9.2999418e-07 -9.7947177e-07 -388.66193 0 Loop time of 0.512862 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660015339 -388.661929843 -388.661929843 Force two-norm initial, final = 0.505376 1.96568e-09 Force max component initial, final = 0.387807 1.17561e-09 Final line search alpha, max atom move = 1 1.17561e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41486 | 0.41486 | 0.41486 | 0.0 | 80.89 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 5.59 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 3.52 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.13 Other | | 0.05053 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 100 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 : 940923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940923 -388.67776 -388.67776 146.82468 172.09044 51.910098 216.47349 -388.67776 0 941000 -388.6785 -388.6785 -3.9279785 -35.071469 37.590633 -14.3031 -388.6785 0 941100 -388.67854 -388.67854 0.74819337 0.19791267 1.4732819 0.57338556 -388.67854 0 941200 -388.67854 -388.67854 -0.15927549 -0.14626865 -0.19815824 -0.13339957 -388.67854 0 941300 -388.67854 -388.67854 0.00069911733 -0.0032090277 0.0075649446 -0.002258565 -388.67854 0 941400 -388.67854 -388.67854 0.00030605085 -7.0927581e-05 0.00075058757 0.00023849256 -388.67854 0 941500 -388.67854 -388.67854 -4.3325161e-07 -3.1444079e-06 1.2754954e-06 5.6915761e-07 -388.67854 0 941566 -388.67854 -388.67854 2.4765713e-07 2.463612e-07 2.5223372e-07 2.4437646e-07 -388.67854 0 Loop time of 0.360506 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677762589 -388.678540185 -388.678540185 Force two-norm initial, final = 0.342784 6.18491e-10 Force max component initial, final = 0.259924 3.02973e-10 Final line search alpha, max atom move = 1 3.02973e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29036 | 0.29036 | 0.29036 | 0.0 | 80.54 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 5.80 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 3.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.14 Other | | 0.03587 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 941566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941566 -388.68288 -388.68288 39.353577 46.374325 13.978169 57.708237 -388.68288 0 941600 -388.68292 -388.68292 -1.7880431 5.0610466 -6.1204144 -4.3047616 -388.68292 0 941700 -388.68293 -388.68293 -0.0059479424 -0.029572022 -0.1400151 0.1517433 -388.68293 0 941800 -388.68293 -388.68293 -0.00031635606 -0.040757709 0.01247191 0.02733673 -388.68293 0 941900 -388.68293 -388.68293 1.9894758e-05 0.00011030578 4.6532996e-05 -9.7154499e-05 -388.68293 0 942000 -388.68293 -388.68293 -1.5474758e-05 -1.5304519e-05 -1.6561297e-05 -1.4558458e-05 -388.68293 0 942100 -388.68293 -388.68293 -3.59384e-08 1.4659411e-07 -1.0485501e-07 -1.495543e-07 -388.68293 0 942200 -388.68293 -388.68293 7.8236437e-10 3.7464288e-09 -3.4400679e-09 2.0407323e-09 -388.68293 0 942211 -388.68293 -388.68293 2.1905411e-09 1.2545024e-09 3.2686191e-09 2.0485018e-09 -388.68293 0 Loop time of 0.346383 on 1 procs for 645 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 = -388.682877745 -388.682930953 -388.682930953 Force two-norm initial, final = 0.0917802 5.34495e-12 Force max component initial, final = 0.0693139 3.92635e-12 Final line search alpha, max atom move = 1 3.92635e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29179 | 0.29179 | 0.29179 | 0.0 | 84.24 Neigh | 0.0063694 | 0.0063694 | 0.0063694 | 0.0 | 1.84 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 3.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.13 Other | | 0.03582 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942211 -388.67413 -388.67413 -77.360175 -91.573174 -27.471885 -113.03547 -388.67413 0 942300 -388.67432 -388.67432 -3.7988369 -3.3080505 -5.3754911 -2.712969 -388.67432 0 942400 -388.67433 -388.67433 -0.12448519 0.0036460185 0.098986477 -0.47608806 -388.67433 0 942500 -388.67433 -388.67433 0.012389278 -0.35568525 0.053779401 0.33907368 -388.67433 0 942600 -388.67433 -388.67433 0.00011023919 -0.017926534 -0.0010852105 0.019342462 -388.67433 0 942700 -388.67433 -388.67433 4.098707e-05 -0.00046617493 9.5067916e-05 0.00049406823 -388.67433 0 942800 -388.67433 -388.67433 -5.3900946e-06 1.9440904e-05 -2.9300693e-07 -3.5318181e-05 -388.67433 0 942900 -388.67433 -388.67433 1.8908161e-05 1.9704962e-05 1.6999939e-05 2.0019582e-05 -388.67433 0 943000 -388.67433 -388.67433 8.1289207e-11 1.2051831e-09 -6.6211335e-09 5.659818e-09 -388.67433 0 943100 -388.67433 -388.67433 -3.4426686e-09 -6.630158e-09 -5.9624462e-09 2.2645985e-09 -388.67433 0 943102 -388.67433 -388.67433 4.8915537e-09 5.7167731e-09 9.1336873e-09 -1.7579938e-10 -388.67433 0 Loop time of 0.482197 on 1 procs for 891 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 = -388.674125181 -388.674330931 -388.674330931 Force two-norm initial, final = 0.180339 1.45359e-11 Force max component initial, final = 0.13578 1.09694e-11 Final line search alpha, max atom move = 1 1.09694e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40405 | 0.40405 | 0.40405 | 0.0 | 83.79 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 2.31 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.46 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.14 Other | | 0.04956 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 943102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943102 -388.65336 -388.65336 -159.99324 -190.71608 -57.363493 -231.90016 -388.65336 0 943200 -388.65435 -388.65435 0.38145539 -0.6194684 0.38483173 1.3790028 -388.65435 0 943300 -388.65436 -388.65436 0.58223714 0.46239917 1.0899185 0.19439371 -388.65436 0 943400 -388.65436 -388.65436 0.28753889 -0.06340733 0.36651966 0.55950433 -388.65436 0 943500 -388.65436 -388.65436 0.026060051 0.0016772818 -0.17784427 0.25434714 -388.65436 0 943600 -388.65436 -388.65436 -0.0011726166 -0.01013401 0.017967637 -0.011351477 -388.65436 0 943700 -388.65436 -388.65436 -1.6734533e-06 -2.7382156e-05 9.2379766e-06 1.312382e-05 -388.65436 0 943800 -388.65436 -388.65436 -3.4533876e-07 -1.1278438e-06 -1.0926024e-07 2.010878e-07 -388.65436 0 943900 -388.65436 -388.65436 8.5546358e-08 1.2986451e-07 7.4865419e-08 5.1909144e-08 -388.65436 0 944000 -388.65436 -388.65436 -5.3191826e-09 5.6611047e-09 -4.2305796e-09 -1.7388073e-08 -388.65436 0 944066 -388.65436 -388.65436 -7.3916185e-10 -6.5381609e-09 2.7972903e-09 1.523385e-09 -388.65436 0 Loop time of 0.520879 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653363741 -388.654356335 -388.654356335 Force two-norm initial, final = 0.372243 1.18258e-11 Force max component initial, final = 0.278514 7.85053e-12 Final line search alpha, max atom move = 1 7.85053e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43559 | 0.43559 | 0.43559 | 0.0 | 83.63 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 2.76 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 3.38 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.13 Other | | 0.05249 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 944066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944066 -388.62541 -388.62541 -216.84992 -261.37484 -75.087025 -314.0879 -388.62541 0 944100 -388.62752 -388.62752 8.3949073 5.9104283 -0.0061508984 19.280445 -388.62752 0 944200 -388.62776 -388.62776 2.0153738 -4.1234607 -3.2005282 13.37011 -388.62776 0 944300 -388.62784 -388.62784 -0.17438561 0.02506873 -0.84172394 0.29349838 -388.62784 0 944400 -388.62784 -388.62784 0.046170889 0.22857836 -0.079182466 -0.010883227 -388.62784 0 944500 -388.62784 -388.62784 -0.0046892976 0.02797772 0.065624539 -0.10767015 -388.62784 0 944600 -388.62784 -388.62784 0.0035434976 0.0021321672 0.0057624924 0.002735833 -388.62784 0 944700 -388.62784 -388.62784 2.2989214e-07 -4.5646876e-06 7.1695462e-06 -1.9151822e-06 -388.62784 0 944800 -388.62784 -388.62784 -3.859026e-08 -3.9242958e-07 2.7729733e-07 -6.385271e-10 -388.62784 0 944900 -388.62784 -388.62784 -8.7959209e-08 -8.3211271e-08 -5.8244599e-08 -1.2242176e-07 -388.62784 0 944904 -388.62784 -388.62784 -2.8456594e-08 -2.5930478e-08 -6.3935604e-08 4.496301e-09 -388.62784 0 Loop time of 0.478173 on 1 procs for 838 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 = -388.625409849 -388.62784484 -388.62784484 Force two-norm initial, final = 0.505862 8.71099e-11 Force max component initial, final = 0.377075 7.66952e-11 Final line search alpha, max atom move = 1 7.66952e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38152 | 0.38152 | 0.38152 | 0.0 | 79.79 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 6.89 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 3.54 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.14 Other | | 0.04602 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 944904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944904 -388.60281 -388.60281 -355.2969 -508.93188 -81.399453 -475.55938 -388.60281 0 945000 -388.60898 -388.60898 -1.7680284 -8.3716823 3.9102158 -0.84261868 -388.60898 0 945100 -388.60906 -388.60906 -2.4831959 -0.2982819 -1.6705933 -5.4807126 -388.60906 0 945200 -388.60908 -388.60908 3.4034051 0.19605226 5.3981216 4.6160415 -388.60908 0 945300 -388.60908 -388.60908 -0.65179769 -0.28996769 -0.65913068 -1.0062947 -388.60908 0 945400 -388.60908 -388.60908 -0.21896987 -0.17886847 -0.2544558 -0.22358534 -388.60908 0 945500 -388.60908 -388.60908 -0.081363442 -0.029356563 -0.0866103 -0.12812346 -388.60908 0 945600 -388.60908 -388.60908 -0.21295287 -0.047664023 -0.29691144 -0.29428315 -388.60908 0 945700 -388.60908 -388.60908 0.073790369 0.088102965 0.054759723 0.078508418 -388.60908 0 945800 -388.60908 -388.60908 0.023902108 0.013812681 0.025296859 0.032596785 -388.60908 0 945900 -388.60908 -388.60908 0.0037055283 0.0041520219 0.0019940116 0.0049705516 -388.60908 0 946000 -388.60908 -388.60908 0.003843938 0.0043455546 0.0053024916 0.0018837678 -388.60908 0 946038 -388.60908 -388.60908 0.0023600061 0.0025320999 0.0011962974 0.003351621 -388.60908 0 Loop time of 0.637374 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602811827 -388.609080401 -388.609080401 Force two-norm initial, final = 0.85169 5.94505e-06 Force max component initial, final = 0.61057 4.01975e-06 Final line search alpha, max atom move = 1 4.01975e-06 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 80.83 Neigh | 0.036433 | 0.036433 | 0.036433 | 0.0 | 5.72 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 3.51 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.13 Other | | 0.0624 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946038 -388.59667 -388.59667 -358.11786 -391.3627 -131.67575 -551.31514 -388.59667 0 946100 -388.62829 -388.62829 25.618745 -10.204937 43.458609 43.602562 -388.62829 0 946200 -388.64292 -388.64292 244.74198 274.60737 228.46273 231.15585 -388.64292 0 946300 -388.6434 -388.6434 -7.2536722 -9.2435253 -8.6332877 -3.8842036 -388.6434 0 946400 -388.64342 -388.64342 -0.27710732 -1.3032518 -1.4512196 1.9231495 -388.64342 0 946500 -388.64342 -388.64342 -0.11021296 0.19041881 -0.39826423 -0.12279348 -388.64342 0 946600 -388.64342 -388.64342 -0.016763953 -0.035438328 0.037708456 -0.052561986 -388.64342 0 946700 -388.64342 -388.64342 -0.17349528 -0.2982844 -0.1212156 -0.10098585 -388.64342 0 946800 -388.64342 -388.64342 0.0048768123 5.1029214e-05 0.0047457089 0.0098336987 -388.64342 0 946900 -388.64342 -388.64342 -0.0010522466 -0.0011302185 -0.0010149658 -0.0010115554 -388.64342 0 947000 -388.64342 -388.64342 1.2526414e-06 1.3166914e-06 1.2130589e-06 1.228174e-06 -388.64342 0 947100 -388.64342 -388.64342 2.351366e-08 -2.207342e-08 -2.869247e-10 9.2901324e-08 -388.64342 0 947151 -388.64342 -388.64342 3.4286772e-09 2.3866724e-09 4.3834917e-09 3.5158676e-09 -388.64342 0 Loop time of 0.62873 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596667974 -388.643424441 -388.643424441 Force two-norm initial, final = 0.839683 8.96831e-12 Force max component initial, final = 0.66067 5.23509e-12 Final line search alpha, max atom move = 1 5.23509e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50201 | 0.50201 | 0.50201 | 0.0 | 79.84 Neigh | 0.042554 | 0.042554 | 0.042554 | 0.0 | 6.77 Comm | 0.022387 | 0.022387 | 0.022387 | 0.0 | 3.56 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.12 Other | | 0.06088 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947151 -388.69344 -388.69344 -487.43865 -410.95721 -231.29592 -820.06282 -388.69344 0 947200 -388.7066 -388.7066 3.3996734 17.604223 -13.931223 6.5260197 -388.7066 0 947300 -388.70828 -388.70828 4.8645596 -2.1330976 15.915463 0.81131372 -388.70828 0 947400 -388.70831 -388.70831 3.7989282 7.0221859 8.3160918 -3.9414931 -388.70831 0 947500 -388.70832 -388.70832 -0.49409798 -1.1234535 -1.5103587 1.1515183 -388.70832 0 947600 -388.70832 -388.70832 -0.079027931 -0.098990269 -0.088614097 -0.049479428 -388.70832 0 947700 -388.70832 -388.70832 -0.17421583 -0.14395435 -0.46212607 0.083432944 -388.70832 0 947800 -388.70832 -388.70832 -0.12319597 0.050107691 -0.21609586 -0.20359974 -388.70832 0 947900 -388.70832 -388.70832 -0.0068995247 0.022453647 -0.10861877 0.065466554 -388.70832 0 948000 -388.70832 -388.70832 0.00039450366 0.014520557 -0.012733038 -0.00060400726 -388.70832 0 948100 -388.70832 -388.70832 1.5306109e-06 -2.2829541e-06 -1.1259238e-05 1.8134025e-05 -388.70832 0 948200 -388.70832 -388.70832 -4.2451261e-06 -5.9734014e-06 -3.0812589e-06 -3.6807181e-06 -388.70832 0 948300 -388.70832 -388.70832 6.3957717e-08 8.3160999e-08 6.8987448e-08 3.9724705e-08 -388.70832 0 948400 -388.70832 -388.70832 6.4831743e-09 5.4329072e-09 3.2228117e-09 1.0793804e-08 -388.70832 0 948462 -388.70832 -388.70832 2.8726246e-09 -2.0295004e-09 3.0367483e-09 7.610626e-09 -388.70832 0 Loop time of 0.719987 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.693437681 -388.708316642 -388.708316642 Force two-norm initial, final = 1.15775 1.01536e-11 Force max component initial, final = 0.97939 9.08972e-12 Final line search alpha, max atom move = 1 9.08972e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59131 | 0.59131 | 0.59131 | 0.0 | 82.13 Neigh | 0.03104 | 0.03104 | 0.03104 | 0.0 | 4.31 Comm | 0.024835 | 0.024835 | 0.024835 | 0.0 | 3.45 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.13 Other | | 0.07174 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 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 : 948462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948462 -388.78707 -388.78707 -383.26612 -336.66644 -170.60517 -642.52673 -388.78707 0 948500 -388.79748 -388.79748 -22.82198 -18.935471 -2.1929053 -47.337565 -388.79748 0 948600 -388.79852 -388.79852 -5.4494052 -0.65639454 -10.652236 -5.0395849 -388.79852 0 948700 -388.79872 -388.79872 1.1675607 1.204467 1.1899478 1.1082673 -388.79872 0 948800 -388.79872 -388.79872 -0.31058974 -0.45300206 -0.16860587 -0.3101613 -388.79872 0 948900 -388.79872 -388.79872 0.015189744 0.010112626 0.02538015 0.010076456 -388.79872 0 949000 -388.79872 -388.79872 0.021086506 0.021984304 0.026175258 0.015099956 -388.79872 0 949100 -388.79872 -388.79872 0.0019189541 0.0017954282 0.0018147788 0.0021466554 -388.79872 0 949200 -388.79872 -388.79872 1.2701783e-06 -3.4169827e-05 -9.360665e-06 4.7341027e-05 -388.79872 0 949300 -388.79872 -388.79872 6.7738453e-06 8.7779202e-06 9.1800934e-06 2.3635223e-06 -388.79872 0 949400 -388.79872 -388.79872 1.3013765e-08 8.2108002e-08 -2.3178228e-08 -1.9888479e-08 -388.79872 0 949480 -388.79872 -388.79872 -1.0073335e-09 -1.3009243e-09 -9.8530209e-10 -7.3577398e-10 -388.79872 0 Loop time of 0.579369 on 1 procs for 1018 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 = -388.787073922 -388.798724711 -388.798724711 Force two-norm initial, final = 0.925812 3.10547e-12 Force max component initial, final = 0.766396 1.55025e-12 Final line search alpha, max atom move = 1 1.55025e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46632 | 0.46632 | 0.46632 | 0.0 | 80.49 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 6.09 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.05652 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949480 -388.894 -388.894 -288.0933 -189.35149 -100.14243 -574.786 -388.894 0 949500 -388.90246 -388.90246 0.84966542 33.836728 -17.153311 -14.134421 -388.90246 0 949600 -388.90516 -388.90516 -54.273823 -88.22099 -17.757801 -56.842679 -388.90516 0 949700 -388.90522 -388.90522 -0.43458096 -0.45086926 -0.45033601 -0.40253761 -388.90522 0 949800 -388.90522 -388.90522 -0.14734287 0.016038694 -0.36887788 -0.089189413 -388.90522 0 949900 -388.90522 -388.90522 -0.70573186 -0.86973876 -1.6808224 0.43336563 -388.90522 0 950000 -388.90522 -388.90522 -0.15432207 0.10997185 0.24018497 -0.81312303 -388.90522 0 950100 -388.90522 -388.90522 0.13818693 0.19679166 -0.078007695 0.29577684 -388.90522 0 950200 -388.90522 -388.90522 -0.19165726 -0.15515691 -0.34878006 -0.07103482 -388.90522 0 950300 -388.90522 -388.90522 0.036025616 0.043682837 0.032566204 0.031827808 -388.90522 0 950400 -388.90522 -388.90522 0.00014518253 0.00027714951 -0.00026023862 0.00041863669 -388.90522 0 950500 -388.90522 -388.90522 3.1059446e-06 3.4774436e-06 -8.9104075e-06 1.4750798e-05 -388.90522 0 950600 -388.90522 -388.90522 -1.126664e-06 -1.3311529e-06 -1.3211241e-06 -7.2771506e-07 -388.90522 0 950636 -388.90522 -388.90522 5.8694223e-08 5.4732697e-08 9.0885856e-08 3.0464117e-08 -388.90522 0 Loop time of 0.654546 on 1 procs for 1156 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89400473 -388.905223666 -388.905223666 Force two-norm initial, final = 0.77509 1.32246e-10 Force max component initial, final = 0.684949 1.08185e-10 Final line search alpha, max atom move = 1 1.08185e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53959 | 0.53959 | 0.53959 | 0.0 | 82.44 Neigh | 0.027422 | 0.027422 | 0.027422 | 0.0 | 4.19 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 3.42 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.13 Other | | 0.06417 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14289 ave 14289 max 14289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14289 Ave neighs/atom = 123.181 Neighbor list builds = 93 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 : 950636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950636 -389.01596 -389.01596 -366.94439 -187.06779 -86.859394 -826.90597 -389.01596 0 950700 -389.02818 -389.02818 -5.1122936 -28.871181 16.342021 -2.8077214 -389.02818 0 950800 -389.0288 -389.0288 -2.9644335 -3.8969773 -5.4021491 0.40582596 -389.0288 0 950900 -389.02883 -389.02883 0.31437341 0.035458574 0.19930671 0.70835495 -389.02883 0 951000 -389.02883 -389.02883 0.97974835 0.042016824 1.6971025 1.2001257 -389.02883 0 951100 -389.02883 -389.02883 0.12795347 0.08970566 0.11686015 0.17729461 -389.02883 0 951200 -389.02883 -389.02883 -0.2155003 -0.30346234 -0.24204327 -0.10099528 -389.02883 0 951300 -389.02883 -389.02883 0.019274436 0.046711473 0.034737495 -0.023625659 -389.02883 0 951400 -389.02883 -389.02883 0.0052116562 0.0050913983 0.0059913931 0.0045521772 -389.02883 0 951482 -389.02883 -389.02883 1.7940879e-05 -6.5489475e-05 0.00012344506 -4.1329438e-06 -389.02883 0 Loop time of 0.492776 on 1 procs for 846 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 = -389.015959158 -389.02882925 -389.02882925 Force two-norm initial, final = 1.05617 1.66965e-07 Force max component initial, final = 0.984452 1.46811e-07 Final line search alpha, max atom move = 1 1.46811e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39642 | 0.39642 | 0.39642 | 0.0 | 80.45 Neigh | 0.031053 | 0.031053 | 0.031053 | 0.0 | 6.30 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.51 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.13 Other | | 0.0473 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951482 -389.15545 -389.15545 -405.07651 -265.40005 -147.7452 -802.08429 -389.15545 0 951500 -389.16458 -389.16458 -14.000383 -20.352888 -21.02709 -0.62117065 -389.16458 0 951600 -389.16623 -389.16623 5.4231075 39.463271 -3.7083524 -19.485596 -389.16623 0 951700 -389.16632 -389.16632 -0.19198501 -1.1397988 1.6543438 -1.0905001 -389.16632 0 951800 -389.16632 -389.16632 -1.6843157 -2.0469216 -2.1974292 -0.80859634 -389.16632 0 951900 -389.16632 -389.16632 0.095668434 0.108229 0.078443591 0.10033271 -389.16632 0 952000 -389.16632 -389.16632 -0.00055866741 0.0013805893 -0.00062066749 -0.0024359241 -389.16632 0 952100 -389.16632 -389.16632 -2.6653492e-06 -2.9625649e-06 -6.1024444e-06 1.0689618e-06 -389.16632 0 952200 -389.16632 -389.16632 -5.4278146e-09 -7.171098e-08 -1.2611839e-08 6.8039376e-08 -389.16632 0 952300 -389.16632 -389.16632 -1.5945922e-08 9.1709819e-08 -8.3073723e-08 -5.647386e-08 -389.16632 0 952392 -389.16632 -389.16632 3.0762738e-09 2.5179661e-09 2.0259386e-09 4.6849166e-09 -389.16632 0 Loop time of 0.539355 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155447465 -389.166321695 -389.166321695 Force two-norm initial, final = 1.06849 9.40549e-12 Force max component initial, final = 0.953998 5.57268e-12 Final line search alpha, max atom move = 1 5.57268e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42455 | 0.42455 | 0.42455 | 0.0 | 78.71 Neigh | 0.045022 | 0.045022 | 0.045022 | 0.0 | 8.35 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.53 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.13 Other | | 0.04994 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 158 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952392 -389.2961 -389.2961 -263.99967 -76.233602 -62.932421 -652.83299 -389.2961 0 952400 -389.30142 -389.30142 15.581276 36.258387 44.596199 -34.110756 -389.30142 0 952500 -389.30362 -389.30362 -2.5205359 -14.495251 3.7397873 3.1938559 -389.30362 0 952600 -389.30364 -389.30364 -6.8602457 -2.4050101 -4.6747609 -13.500966 -389.30364 0 952700 -389.30365 -389.30365 -0.13051945 -1.79487 0.68104066 0.72227103 -389.30365 0 952800 -389.30365 -389.30365 0.5448043 0.33475073 0.79415647 0.50550569 -389.30365 0 952900 -389.30365 -389.30365 0.046548116 -0.085327658 0.21169767 0.01327434 -389.30365 0 953000 -389.30365 -389.30365 0.046059226 0.013151011 0.060453564 0.064573102 -389.30365 0 953100 -389.30365 -389.30365 0.016644057 0.005669114 0.028432458 0.0158306 -389.30365 0 953200 -389.30365 -389.30365 -0.0072694652 -0.0096757027 -0.0042973235 -0.0078353693 -389.30365 0 953300 -389.30365 -389.30365 -0.00010652862 -0.0001127304 -0.00010509145 -0.00010176402 -389.30365 0 953400 -389.30365 -389.30365 -9.3373492e-07 -3.2384065e-07 -1.3493898e-06 -1.1279743e-06 -389.30365 0 953500 -389.30365 -389.30365 -1.0432011e-08 -2.8652973e-09 -3.5136677e-08 6.7059411e-09 -389.30365 0 953600 -389.30365 -389.30365 -5.2616053e-09 -3.322106e-09 -5.5412485e-09 -6.9214613e-09 -389.30365 0 953700 -389.30365 -389.30365 -2.931307e-09 -5.3601442e-10 -5.5380826e-09 -2.7198239e-09 -389.30365 0 953795 -389.30365 -389.30365 8.8786447e-09 1.0225244e-08 5.9469502e-09 1.046374e-08 -389.30365 0 Loop time of 0.805918 on 1 procs for 1403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296098822 -389.303650864 -389.303650864 Force two-norm initial, final = 0.834922 1.8996e-11 Force max component initial, final = 0.775895 1.24389e-11 Final line search alpha, max atom move = 1 1.24389e-11 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65764 | 0.65764 | 0.65764 | 0.0 | 81.60 Neigh | 0.041881 | 0.041881 | 0.041881 | 0.0 | 5.20 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.42 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.13 Other | | 0.07762 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953795 -389.42318 -389.42318 -147.45451 68.397947 -8.2385114 -502.52298 -389.42318 0 953800 -389.42672 -389.42672 -216.19293 -35.955546 -103.04958 -509.57367 -389.42672 0 953900 -389.42829 -389.42829 17.295381 15.470199 0.85416467 35.56178 -389.42829 0 954000 -389.42833 -389.42833 -0.045562752 -0.65048754 -0.010668552 0.52446784 -389.42833 0 954100 -389.42833 -389.42833 -0.00086054179 -0.027387637 0.015843363 0.0089626486 -389.42833 0 954200 -389.42833 -389.42833 -0.02765244 -0.032596157 -0.025465955 -0.024895209 -389.42833 0 954300 -389.42833 -389.42833 -2.6759213e-05 -0.0001112144 -6.5724729e-05 9.6661493e-05 -389.42833 0 954400 -389.42833 -389.42833 -2.5066506e-06 -3.7035014e-06 -3.1422361e-06 -6.7421437e-07 -389.42833 0 954417 -389.42833 -389.42833 -2.0794446e-06 3.0112266e-05 -2.3045008e-05 -1.3305592e-05 -389.42833 0 Loop time of 0.376714 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423178875 -389.428331095 -389.428331095 Force two-norm initial, final = 0.648073 5.2199e-08 Force max component initial, final = 0.596965 3.57486e-08 Final line search alpha, max atom move = 1 3.57486e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29029 | 0.29029 | 0.29029 | 0.0 | 77.06 Neigh | 0.037832 | 0.037832 | 0.037832 | 0.0 | 10.04 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 3.63 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.13 Other | | 0.03436 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 134 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954417 -389.52723 -389.52723 -107.82772 96.742908 11.836698 -432.06277 -389.52723 0 954500 -389.53029 -389.53029 6.5390963 4.6619954 7.6078986 7.3473948 -389.53029 0 954600 -389.53032 -389.53032 -0.39198991 -0.51802836 -0.14714924 -0.51079214 -389.53032 0 954700 -389.53032 -389.53032 1.1264784 1.1880998 1.2238368 0.96749868 -389.53032 0 954800 -389.53032 -389.53032 -0.023197836 -0.024768897 -0.046152837 0.0013282251 -389.53032 0 954900 -389.53032 -389.53032 -0.0010121086 -0.025850826 -0.005663812 0.028478313 -389.53032 0 955000 -389.53032 -389.53032 -0.013057966 -0.020123722 -0.014284768 -0.0047654088 -389.53032 0 955100 -389.53032 -389.53032 -0.018869813 -0.018633001 -1.7873798e-05 -0.037958564 -389.53032 0 955200 -389.53032 -389.53032 -0.00022912904 0.0025131001 -0.00057084017 -0.0026296471 -389.53032 0 955284 -389.53032 -389.53032 -2.970215e-06 -2.7547291e-06 -3.4869966e-06 -2.6689193e-06 -389.53032 0 Loop time of 0.49435 on 1 procs for 867 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 = -389.527234829 -389.530322603 -389.530322603 Force two-norm initial, final = 0.559008 9.5547e-09 Force max component initial, final = 0.513109 4.1405e-09 Final line search alpha, max atom move = 1 4.1405e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40485 | 0.40485 | 0.40485 | 0.0 | 81.89 Neigh | 0.024397 | 0.024397 | 0.024397 | 0.0 | 4.94 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 3.42 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.04748 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 955284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955284 -389.60007 -389.60007 -115.78027 33.130894 30.30643 -410.77813 -389.60007 0 955300 -389.60163 -389.60163 -8.6785443 1.4921963 4.3626935 -31.890523 -389.60163 0 955400 -389.60197 -389.60197 -0.26223433 -0.096810979 -0.30824725 -0.38164476 -389.60197 0 955500 -389.60198 -389.60198 -0.010404526 -0.035954224 -0.048527992 0.053268639 -389.60198 0 955600 -389.60198 -389.60198 0.030721295 -0.01667886 0.10441732 0.0044254213 -389.60198 0 955700 -389.60198 -389.60198 0.0013014111 0.00094178441 0.0022989063 0.00066354248 -389.60198 0 955800 -389.60198 -389.60198 3.1078936e-07 2.0767724e-06 2.9814655e-07 -1.4425509e-06 -389.60198 0 955900 -389.60198 -389.60198 1.4060696e-07 2.2405173e-07 9.5280723e-08 1.0248842e-07 -389.60198 0 956000 -389.60198 -389.60198 -4.1628284e-08 -1.0411637e-07 3.4985352e-08 -5.5753835e-08 -389.60198 0 956078 -389.60198 -389.60198 -3.2633029e-09 -3.0891445e-10 -3.1036687e-10 -9.1706273e-09 -389.60198 0 Loop time of 0.44254 on 1 procs for 794 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 = -389.600071378 -389.601975157 -389.601975157 Force two-norm initial, final = 0.507294 1.71662e-11 Force max component initial, final = 0.487756 1.08924e-11 Final line search alpha, max atom move = 1 1.08924e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36818 | 0.36818 | 0.36818 | 0.0 | 83.20 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.50 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 3.34 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.13 Other | | 0.0434 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 956078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956078 -389.64208 -389.64208 -70.671032 -40.062625 39.466555 -211.41703 -389.64208 0 956100 -389.64248 -389.64248 -5.650154 0.75579822 -0.79578636 -16.910474 -389.64248 0 956200 -389.64253 -389.64253 -0.35220505 -0.66115618 -0.0027049668 -0.39275401 -389.64253 0 956300 -389.64254 -389.64254 0.19718664 0.80619522 0.18031171 -0.394947 -389.64254 0 956400 -389.64254 -389.64254 0.052392066 -0.044870775 0.10920686 0.092840117 -389.64254 0 956500 -389.64254 -389.64254 -0.097504944 0.11790925 -0.35798809 -0.052435988 -389.64254 0 956600 -389.64254 -389.64254 0.0004392074 -0.00055153842 -0.0018748771 0.0037440377 -389.64254 0 956700 -389.64254 -389.64254 -9.9298259e-07 -8.391388e-06 -4.055085e-06 9.4675253e-06 -389.64254 0 956800 -389.64254 -389.64254 -1.0229028e-07 2.8979881e-06 -1.8526915e-06 -1.3521674e-06 -389.64254 0 956900 -389.64254 -389.64254 -2.4536953e-09 -2.6651022e-09 5.3320574e-09 -1.0028041e-08 -389.64254 0 956922 -389.64254 -389.64254 3.5850682e-08 6.239429e-08 4.6660056e-08 -1.5023e-09 -389.64254 0 Loop time of 0.474053 on 1 procs for 844 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 = -389.642077848 -389.642535266 -389.642535266 Force two-norm initial, final = 0.266362 9.47241e-11 Force max component initial, final = 0.250995 7.40659e-11 Final line search alpha, max atom move = 1 7.40659e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39634 | 0.39634 | 0.39634 | 0.0 | 83.61 Neigh | 0.013679 | 0.013679 | 0.013679 | 0.0 | 2.89 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 3.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.13 Other | | 0.0474 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 956922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956922 -389.65699 -389.65699 -18.406786 -53.347037 56.061969 -57.935291 -389.65699 0 957000 -389.65702 -389.65702 0.57692992 0.64648632 1.1250647 -0.040761225 -389.65702 0 957100 -389.65702 -389.65702 0.78483909 -0.080939468 1.4489591 0.98649766 -389.65702 0 957200 -389.65702 -389.65702 0.071233458 0.068453561 0.14697973 -0.001732915 -389.65702 0 957300 -389.65702 -389.65702 0.0012258698 0.023953446 -0.041876762 0.021600925 -389.65702 0 957400 -389.65702 -389.65702 -0.0045678008 -0.0069257077 -0.0031976736 -0.0035800212 -389.65702 0 957500 -389.65702 -389.65702 -1.1649377e-05 -8.2316171e-06 -3.5101006e-05 8.3844917e-06 -389.65702 0 957600 -389.65702 -389.65702 -3.3689612e-07 -2.2100785e-07 -3.8840702e-07 -4.0127349e-07 -389.65702 0 957665 -389.65702 -389.65702 4.9081816e-07 5.0056563e-07 5.3171673e-07 4.4017213e-07 -389.65702 0 Loop time of 0.405076 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656985454 -389.657019183 -389.657019183 Force two-norm initial, final = 0.115606 1.1026e-09 Force max component initial, final = 0.0687744 6.31117e-10 Final line search alpha, max atom move = 1 6.31117e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34622 | 0.34622 | 0.34622 | 0.0 | 85.47 Neigh | 0.0035713 | 0.0035713 | 0.0035713 | 0.0 | 0.88 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 3.30 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.04132 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 957665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957665 -389.65015 -389.65015 6.535122 -72.569945 66.446106 25.729205 -389.65015 0 957700 -389.65016 -389.65016 1.4587816 1.6125294 1.6859229 1.0778924 -389.65016 0 957800 -389.65016 -389.65016 0.023031335 0.070428686 0.018179699 -0.01951438 -389.65016 0 957900 -389.65016 -389.65016 -0.068810243 -0.078599505 -0.060883814 -0.06694741 -389.65016 0 958000 -389.65016 -389.65016 0.000218474 -0.00027094496 0.00040102265 0.0005253443 -389.65016 0 958062 -389.65016 -389.65016 -3.5567132e-08 4.8791029e-06 -2.0579282e-06 -2.9278761e-06 -389.65016 0 Loop time of 0.214444 on 1 procs for 397 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 = -389.650150985 -389.650164431 -389.650164431 Force two-norm initial, final = 0.120856 7.48892e-08 Force max component initial, final = 0.086145 1.87845e-08 Final line search alpha, max atom move = 1 1.87845e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18508 | 0.18508 | 0.18508 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069604 | 0.0069604 | 0.0069604 | 0.0 | 3.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.14 Other | | 0.02206 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958062 -389.62876 -389.62876 16.644997 -99.107257 67.406671 81.635576 -389.62876 0 958100 -389.62882 -389.62882 -2.5727011 -1.2385306 -2.5994881 -3.8800844 -389.62882 0 958200 -389.62882 -389.62882 0.14384143 0.042106005 0.09894245 0.29047582 -389.62882 0 958300 -389.62882 -389.62882 0.019314801 -0.014478013 0.064508423 0.0079139948 -389.62882 0 958400 -389.62882 -389.62882 0.040061603 0.12621478 0.048571412 -0.054601388 -389.62882 0 958500 -389.62882 -389.62882 -0.0016983189 -0.0010005313 -0.011038591 0.0069441653 -389.62882 0 958523 -389.62882 -389.62882 -0.00055468076 0.0003354658 0.0031703356 -0.0051698437 -389.62882 0 Loop time of 0.253135 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628762056 -389.628822241 -389.628822241 Force two-norm initial, final = 0.172897 7.23092e-06 Force max component initial, final = 0.117647 6.13651e-06 Final line search alpha, max atom move = 1 6.13651e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21524 | 0.21524 | 0.21524 | 0.0 | 85.03 Neigh | 0.0040209 | 0.0040209 | 0.0040209 | 0.0 | 1.59 Comm | 0.0082808 | 0.0082808 | 0.0082808 | 0.0 | 3.27 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.14 Other | | 0.02518 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 958523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958523 -389.59958 -389.59958 -12.213517 -181.36242 45.476251 99.245614 -389.59958 0 958600 -389.59966 -389.59966 0.13438853 0.91920773 0.5927711 -1.1088132 -389.59966 0 958700 -389.59966 -389.59966 -0.66723614 -1.0778196 -0.7287448 -0.19514407 -389.59966 0 958800 -389.59966 -389.59966 -0.13976885 -0.37857701 -0.1305579 0.089828368 -389.59966 0 958900 -389.59966 -389.59966 0.00062624467 0.01200468 -0.015219067 0.0050931214 -389.59966 0 959000 -389.59966 -389.59966 -0.00063297332 0.0021221644 -0.0016546889 -0.0023663954 -389.59966 0 959100 -389.59966 -389.59966 -6.9800584e-05 -0.00015683147 -0.00052675602 0.00047418573 -389.59966 0 959200 -389.59966 -389.59966 7.0114466e-05 6.4016478e-05 8.284536e-05 6.3481561e-05 -389.59966 0 959255 -389.59966 -389.59966 -1.4537127e-08 -2.1770432e-07 1.6621981e-07 7.8731283e-09 -389.59966 0 Loop time of 0.400166 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 = -389.599577054 -389.599664686 -389.599664686 Force two-norm initial, final = 0.251732 1.42023e-08 Force max component initial, final = 0.215295 2.977e-09 Final line search alpha, max atom move = 1 2.977e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34024 | 0.34024 | 0.34024 | 0.0 | 85.02 Neigh | 0.0064399 | 0.0064399 | 0.0064399 | 0.0 | 1.61 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 3.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.13 Other | | 0.03984 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 959255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959255 -389.56764 -389.56764 -38.536866 -239.49834 10.186085 113.70166 -389.56764 0 959300 -389.56775 -389.56775 0.16603081 -3.5607564 5.2104421 -1.1515933 -389.56775 0 959400 -389.56775 -389.56775 -0.15573849 0.25972365 -0.64951472 -0.077424409 -389.56775 0 959500 -389.56775 -389.56775 -0.00079633637 -0.0014131182 0.0013141901 -0.002290081 -389.56775 0 959556 -389.56775 -389.56775 -0.0009386256 0.00098612608 -0.0030796335 -0.00072236939 -389.56775 0 Loop time of 0.166768 on 1 procs for 301 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 = -389.567637797 -389.567750141 -389.567750141 Force two-norm initial, final = 0.315285 4.13011e-06 Force max component initial, final = 0.284306 3.65548e-06 Final line search alpha, max atom move = 1 3.65548e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13986 | 0.13986 | 0.13986 | 0.0 | 83.86 Neigh | 0.0045662 | 0.0045662 | 0.0045662 | 0.0 | 2.74 Comm | 0.0056276 | 0.0056276 | 0.0056276 | 0.0 | 3.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.13 Other | | 0.01647 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 959556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959556 -389.53479 -389.53479 -35.059473 -214.97253 -31.752578 141.54669 -389.53479 0 959600 -389.53492 -389.53492 -8.2824812 -7.8828849 -9.0922048 -7.872354 -389.53492 0 959700 -389.53493 -389.53493 -8.0307813 -8.5741076 -7.6977134 -7.8205229 -389.53493 0 959800 -389.53493 -389.53493 -0.07631692 0.21442849 -0.57578027 0.13240101 -389.53493 0 959900 -389.53493 -389.53493 -0.19239424 -0.13295096 -0.22044586 -0.22378589 -389.53493 0 959958 -389.53493 -389.53493 0.00051847317 -0.00091448126 -0.00050951476 0.0029794155 -389.53493 0 Loop time of 0.222421 on 1 procs for 402 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 = -389.534790632 -389.534929228 -389.534929228 Force two-norm initial, final = 0.308374 1.03894e-05 Force max component initial, final = 0.255182 3.53576e-06 Final line search alpha, max atom move = 1 3.53576e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18715 | 0.18715 | 0.18715 | 0.0 | 84.14 Neigh | 0.0057299 | 0.0057299 | 0.0057299 | 0.0 | 2.58 Comm | 0.0073528 | 0.0073528 | 0.0073528 | 0.0 | 3.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.13 Other | | 0.02185 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 959958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959958 -389.50372 -389.50372 16.901225 -62.946134 -59.269426 172.91923 -389.50372 0 960000 -389.50387 -389.50387 4.0549481 1.5485521 2.6058941 8.0103979 -389.50387 0 960100 -389.50388 -389.50388 -0.99427737 -0.86182809 -1.2621403 -0.85886377 -389.50388 0 960200 -389.50388 -389.50388 0.81128968 1.8385451 0.76654124 -0.17121734 -389.50388 0 960300 -389.50388 -389.50388 0.42973453 0.52665683 0.4766251 0.28592168 -389.50388 0 960400 -389.50388 -389.50388 0.03820277 0.16596739 -0.0082032562 -0.043155826 -389.50388 0 960428 -389.50388 -389.50388 0.0365416 0.045007106 -0.0090148865 0.073632581 -389.50388 0 Loop time of 0.263781 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503718253 -389.503883318 -389.503883318 Force two-norm initial, final = 0.230735 0.000144205 Force max component initial, final = 0.205256 8.73857e-05 Final line search alpha, max atom move = 1 8.73857e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21956 | 0.21956 | 0.21956 | 0.0 | 83.24 Neigh | 0.0092809 | 0.0092809 | 0.0092809 | 0.0 | 3.52 Comm | 0.0088148 | 0.0088148 | 0.0088148 | 0.0 | 3.34 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.14 Other | | 0.02569 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 960428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960428 -389.47978 -389.47978 106.38186 174.14676 -45.686297 190.68512 -389.47978 0 960500 -389.48004 -389.48004 6.7672428 4.5052368 9.8530815 5.9434103 -389.48004 0 960600 -389.48005 -389.48005 -0.89180673 -1.0956329 -1.1138367 -0.4659506 -389.48005 0 960700 -389.48005 -389.48005 0.2042553 0.022152676 0.18485205 0.40576118 -389.48005 0 960800 -389.48005 -389.48005 -0.0032045161 -0.08266288 0.050098591 0.022950741 -389.48005 0 960900 -389.48005 -389.48005 0.00065864069 5.7316478e-05 0.002602584 -0.00068397839 -389.48005 0 961000 -389.48005 -389.48005 1.303226e-06 8.4921229e-07 5.2618388e-05 -4.9557922e-05 -389.48005 0 961100 -389.48005 -389.48005 3.0723181e-08 5.4731945e-07 3.1674402e-07 -7.7189392e-07 -389.48005 0 961200 -389.48005 -389.48005 1.2389677e-09 -9.8726264e-08 1.0753012e-07 -5.0869534e-09 -389.48005 0 961300 -389.48005 -389.48005 1.9172643e-09 2.0838441e-09 1.1961209e-09 2.4718277e-09 -389.48005 0 961352 -389.48005 -389.48005 -9.1581337e-10 -5.1695347e-10 -1.2064658e-09 -1.0240208e-09 -389.48005 0 Loop time of 0.508819 on 1 procs for 924 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 = -389.479784222 -389.480048735 -389.480048735 Force two-norm initial, final = 0.313024 3.09512e-12 Force max component initial, final = 0.226351 1.43267e-12 Final line search alpha, max atom move = 1 1.43267e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4299 | 0.4299 | 0.4299 | 0.0 | 84.49 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 1.97 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.34 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.13 Other | | 0.05116 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 961352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961352 -389.46472 -389.46472 30.286008 29.401338 -43.952807 105.40949 -389.46472 0 961400 -389.46479 -389.46479 -1.7955477 0.92435791 -4.8754572 -1.4355438 -389.46479 0 961500 -389.46479 -389.46479 -1.6675817 -1.5567805 -2.1789841 -1.2669806 -389.46479 0 961600 -389.46479 -389.46479 -0.0039735959 0.0009478186 0.0026660683 -0.015534675 -389.46479 0 961700 -389.46479 -389.46479 -0.00013568473 -0.00041707535 -0.00026124605 0.00027126719 -389.46479 0 961800 -389.46479 -389.46479 -6.1578026e-07 1.3060653e-05 -3.2633455e-06 -1.1644649e-05 -389.46479 0 961850 -389.46479 -389.46479 -3.5194504e-05 -3.707935e-05 -3.357937e-05 -3.4924794e-05 -389.46479 0 Loop time of 0.275403 on 1 procs for 498 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 = -389.464719511 -389.464794405 -389.464794405 Force two-norm initial, final = 0.140755 7.28844e-08 Force max component initial, final = 0.125145 4.4023e-08 Final line search alpha, max atom move = 1 4.4023e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23197 | 0.23197 | 0.23197 | 0.0 | 84.23 Neigh | 0.0062685 | 0.0062685 | 0.0062685 | 0.0 | 2.28 Comm | 0.0091884 | 0.0091884 | 0.0091884 | 0.0 | 3.34 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.13 Other | | 0.02758 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961850 -389.4491 -389.4491 39.15301 18.40233 -12.803133 111.85983 -389.4491 0 961900 -389.44917 -389.44917 -0.69386967 -0.099090315 -1.5127027 -0.46981596 -389.44917 0 962000 -389.44918 -389.44918 -0.54591707 -0.58924458 -0.49485866 -0.55364796 -389.44918 0 962100 -389.44918 -389.44918 0.053774595 -0.0088800071 0.13006936 0.040134436 -389.44918 0 962200 -389.44918 -389.44918 0.0038448124 0.030441866 -0.053413693 0.034506264 -389.44918 0 962261 -389.44918 -389.44918 -0.01771797 -0.017861152 -0.020557542 -0.014735216 -389.44918 0 Loop time of 0.231062 on 1 procs for 411 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 = -389.449102356 -389.449179684 -389.449179684 Force two-norm initial, final = 0.136392 4.03805e-05 Force max component initial, final = 0.132811 2.44113e-05 Final line search alpha, max atom move = 1 2.44113e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 82.05 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 4.43 Comm | 0.008028 | 0.008028 | 0.008028 | 0.0 | 3.47 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.14 Other | | 0.02285 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 962261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962261 -389.43575 -389.43575 -32.738126 -171.63928 2.3718151 71.053091 -389.43575 0 962300 -389.4358 -389.4358 -1.5259217 -0.49650518 -0.43062595 -3.6506339 -389.4358 0 962400 -389.4358 -389.4358 -0.020362144 -0.38572554 0.018855022 0.30578409 -389.4358 0 962500 -389.4358 -389.4358 -0.053027086 -0.13784199 0.090091893 -0.11133117 -389.4358 0 962600 -389.4358 -389.4358 -0.06382169 -0.2229045 -0.015495175 0.046934608 -389.4358 0 962700 -389.4358 -389.4358 0.022863151 0.022880859 0.021031875 0.024676718 -389.4358 0 962800 -389.4358 -389.4358 -0.00018056087 -0.00017691172 -0.00019028393 -0.00017448696 -389.4358 0 962900 -389.4358 -389.4358 2.1013968e-05 2.0782436e-05 2.4600203e-05 1.7659263e-05 -389.4358 0 962954 -389.4358 -389.4358 7.6037951e-08 5.2490358e-07 -1.6027214e-07 -1.3651759e-07 -389.4358 0 Loop time of 0.370365 on 1 procs for 693 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 = -389.435746741 -389.435800768 -389.435800768 Force two-norm initial, final = 0.220779 9.86066e-10 Force max component initial, final = 0.2038 6.23372e-10 Final line search alpha, max atom move = 1 6.23372e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31819 | 0.31819 | 0.31819 | 0.0 | 85.91 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.45 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.13 Other | | 0.03776 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 962954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962954 -389.43307 -389.43307 -2.3224047 -111.85222 33.137081 71.747922 -389.43307 0 963000 -389.43311 -389.43311 -2.4307137 -3.5284815 -2.8823715 -0.88128804 -389.43311 0 963100 -389.43312 -389.43312 -2.7228163 -5.847819 -2.2076604 -0.1129695 -389.43312 0 963200 -389.43312 -389.43312 -1.3880503 -1.6057944 -0.14146413 -2.4168923 -389.43312 0 963300 -389.43312 -389.43312 -1.1083457 -0.21282561 -0.83753528 -2.2746762 -389.43312 0 963400 -389.43312 -389.43312 0.13247627 0.053581909 0.042391696 0.3014552 -389.43312 0 963499 -389.43312 -389.43312 -0.00012480045 -0.0024260463 -0.0021240511 0.0041756961 -389.43312 0 Loop time of 0.293298 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 = -389.433067743 -389.433120262 -389.433120262 Force two-norm initial, final = 0.162853 8.81904e-06 Force max component initial, final = 0.132807 4.95744e-06 Final line search alpha, max atom move = 1 4.95744e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25003 | 0.25003 | 0.25003 | 0.0 | 85.25 Neigh | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 1.15 Comm | 0.0096779 | 0.0096779 | 0.0096779 | 0.0 | 3.30 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.14 Other | | 0.02975 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 963499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963499 -389.43675 -389.43675 84.023387 92.393192 45.430294 114.24668 -389.43675 0 963500 -389.43676 -389.43676 -11.503046 -7.6504437 -39.523693 12.664999 -389.43676 0 963600 -389.43688 -389.43688 -3.340547 -0.26878814 -2.483417 -7.2694357 -389.43688 0 963700 -389.43688 -389.43688 -0.11472511 -0.80089743 0.75528377 -0.29856166 -389.43688 0 963800 -389.43688 -389.43688 -0.21182831 -0.27340556 -0.18997869 -0.17210069 -389.43688 0 963900 -389.43688 -389.43688 -0.022554997 -0.044378896 -0.01633262 -0.0069534745 -389.43688 0 964000 -389.43688 -389.43688 -0.0016949477 -0.0020289655 -0.0014323197 -0.0016235578 -389.43688 0 964100 -389.43688 -389.43688 2.2816581e-07 -5.1066245e-07 6.8181076e-07 5.1334912e-07 -389.43688 0 964128 -389.43688 -389.43688 1.036916e-06 8.670037e-06 -4.7335511e-06 -8.257378e-07 -389.43688 0 Loop time of 0.350592 on 1 procs for 629 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 = -389.436752926 -389.43688396 -389.43688396 Force two-norm initial, final = 0.183569 1.18939e-08 Force max component initial, final = 0.135654 1.02957e-08 Final line search alpha, max atom move = 1 1.02957e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28992 | 0.28992 | 0.28992 | 0.0 | 82.69 Neigh | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.91 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.39 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.13 Other | | 0.03455 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 964128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964128 -389.4431 -389.4431 146.87197 215.47864 27.668288 197.469 -389.4431 0 964200 -389.44355 -389.44355 4.0551844 4.1107971 4.2738553 3.7809007 -389.44355 0 964300 -389.44358 -389.44358 -1.3864451 -1.8727953 -2.204616 -0.081923871 -389.44358 0 964400 -389.44358 -389.44358 -0.2784947 -0.28561001 -1.6455674 1.0956933 -389.44358 0 964500 -389.44358 -389.44358 -0.00099487207 -0.0057751315 0.012752571 -0.0099620557 -389.44358 0 964600 -389.44358 -389.44358 -4.3760057e-05 8.2580136e-05 -5.5745023e-05 -0.00015811528 -389.44358 0 964700 -389.44358 -389.44358 -9.9295952e-07 -1.9298855e-07 3.8840264e-07 -3.1742927e-06 -389.44358 0 964800 -389.44358 -389.44358 -8.5054931e-08 -9.2430812e-08 -7.1205213e-08 -9.1528768e-08 -389.44358 0 964899 -389.44358 -389.44358 3.9129323e-09 2.6822372e-09 9.3057696e-10 8.1259827e-09 -389.44358 0 Loop time of 0.421319 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443102323 -389.443579098 -389.443579098 Force two-norm initial, final = 0.35025 1.69412e-11 Force max component initial, final = 0.255895 9.65011e-12 Final line search alpha, max atom move = 1 9.65011e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35395 | 0.35395 | 0.35395 | 0.0 | 84.01 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 2.52 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 3.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.14 Other | | 0.04202 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 964899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964899 -389.45207 -389.45207 151.80613 195.11276 3.7477603 256.55786 -389.45207 0 964900 -389.4521 -389.4521 -59.13378 -38.456781 -151.99729 13.052729 -389.4521 0 965000 -389.45275 -389.45275 2.1429757 0.67346447 0.10082292 5.6546396 -389.45275 0 965100 -389.45276 -389.45276 0.91465732 0.9256632 0.61882717 1.1994816 -389.45276 0 965200 -389.45276 -389.45276 1.4032338 0.262093 2.7160309 1.2315775 -389.45276 0 965300 -389.45277 -389.45277 0.10331026 1.9868165 -0.69390197 -0.98298372 -389.45277 0 965400 -389.45277 -389.45277 -0.052339367 -0.048147148 0.025790375 -0.13466133 -389.45277 0 965500 -389.45277 -389.45277 0.16020453 0.17014112 0.17992442 0.13054804 -389.45277 0 965600 -389.45277 -389.45277 -0.11085413 -0.067843126 -0.14041447 -0.12430479 -389.45277 0 965700 -389.45277 -389.45277 -0.00031566227 0.020631742 -0.01037814 -0.011200589 -389.45277 0 965800 -389.45277 -389.45277 0.00025572599 -0.00070146771 0.0028271828 -0.0013585371 -389.45277 0 965900 -389.45277 -389.45277 -2.5217239e-05 -0.00025204146 0.00046725064 -0.0002908609 -389.45277 0 966000 -389.45277 -389.45277 1.9253172e-06 8.001273e-05 -9.9027505e-05 2.4790727e-05 -389.45277 0 966100 -389.45277 -389.45277 4.5369886e-09 -6.1768162e-09 1.9385124e-08 4.0265774e-10 -389.45277 0 966200 -389.45277 -389.45277 -1.2835655e-10 -5.3919326e-10 7.8055667e-10 -6.2643305e-10 -389.45277 0 966279 -389.45277 -389.45277 1.2627244e-09 1.8899136e-09 2.7992643e-10 1.6183331e-09 -389.45277 0 Loop time of 0.757685 on 1 procs for 1380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452066147 -389.452766885 -389.452766885 Force two-norm initial, final = 0.384561 3.30437e-12 Force max component initial, final = 0.30477 2.24552e-12 Final line search alpha, max atom move = 1 2.24552e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63362 | 0.63362 | 0.63362 | 0.0 | 83.63 Neigh | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.90 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 3.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.13 Other | | 0.07555 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 966279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966279 -389.46184 -389.46184 154.44292 121.71045 8.5051503 333.11315 -389.46184 0 966300 -389.46248 -389.46248 -110.95156 -110.25855 -119.15418 -103.44195 -389.46248 0 966400 -389.46278 -389.46278 10.929002 0.27499978 25.961423 6.5505828 -389.46278 0 966500 -389.46278 -389.46278 0.54212188 0.59386941 0.55392657 0.47856967 -389.46278 0 966600 -389.46278 -389.46278 -0.0096285808 -0.056411679 -0.028723073 0.056249009 -389.46278 0 966700 -389.46278 -389.46278 -8.6585756e-07 -0.00022209191 0.00013364065 8.5853685e-05 -389.46278 0 966800 -389.46278 -389.46278 -1.4954499e-06 5.6175807e-07 -1.7988102e-07 -4.8682267e-06 -389.46278 0 966900 -389.46278 -389.46278 -2.3977584e-08 1.6820875e-08 -3.4398993e-10 -8.8409638e-08 -389.46278 0 966998 -389.46278 -389.46278 1.3268795e-09 7.6120409e-09 -4.9318571e-09 1.3004547e-09 -389.46278 0 Loop time of 0.392611 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461840603 -389.462783973 -389.462783973 Force two-norm initial, final = 0.423407 1.2284e-11 Force max component initial, final = 0.395838 9.04857e-12 Final line search alpha, max atom move = 1 9.04857e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33011 | 0.33011 | 0.33011 | 0.0 | 84.08 Neigh | 0.0086918 | 0.0086918 | 0.0086918 | 0.0 | 2.21 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 3.36 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.04002 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966998 -389.47059 -389.47059 196.25957 90.953764 36.345083 461.47988 -389.47059 0 967000 -389.47072 -389.47072 -13.893936 -12.311335 -12.097519 -17.272955 -389.47072 0 967100 -389.472 -389.472 2.0778835 6.1054208 0.31682893 -0.18859913 -389.472 0 967200 -389.47205 -389.47205 -0.28921217 1.2322604 0.059440637 -2.1593375 -389.47205 0 967300 -389.47205 -389.47205 -0.0058359599 -0.00183753 -0.069883074 0.054212724 -389.47205 0 967400 -389.47205 -389.47205 -0.0079543685 -0.0072028356 -0.0052397664 -0.011420504 -389.47205 0 967500 -389.47205 -389.47205 0.0098743429 -0.0014535974 -2.5592078e-05 0.031102218 -389.47205 0 967584 -389.47205 -389.47205 0.00030166532 0.0016735412 -0.0016459833 0.00087743806 -389.47205 0 Loop time of 0.338044 on 1 procs for 586 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 = -389.470585488 -389.472053163 -389.472053163 Force two-norm initial, final = 0.563364 3.10974e-06 Force max component initial, final = 0.548572 1.99017e-06 Final line search alpha, max atom move = 1 1.99017e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26964 | 0.26964 | 0.26964 | 0.0 | 79.76 Neigh | 0.022831 | 0.022831 | 0.022831 | 0.0 | 6.75 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 3.58 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.13 Other | | 0.03297 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 967584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967584 -389.47143 -389.47143 -1.6756259 -31.626852 31.076186 -4.4762116 -389.47143 0 967600 -389.47143 -389.47143 0.0097113182 0.10740844 -0.055888016 -0.02238647 -389.47143 0 967700 -389.47143 -389.47143 -0.0052376142 -0.014848254 0.0070253217 -0.0078899101 -389.47143 0 967800 -389.47143 -389.47143 -2.736937e-05 -6.945543e-05 -2.7825108e-05 1.5172427e-05 -389.47143 0 967900 -389.47143 -389.47143 -1.3185461e-07 3.4433098e-08 -2.8843034e-07 -1.4156658e-07 -389.47143 0 968000 -389.47143 -389.47143 1.1478013e-08 9.9273575e-09 1.143231e-08 1.3074372e-08 -389.47143 0 968100 -389.47143 -389.47143 -1.0000965e-08 -5.7787504e-09 -1.2554588e-08 -1.1669556e-08 -389.47143 0 968125 -389.47143 -389.47143 -6.1548128e-09 -4.7082652e-09 -3.2561143e-09 -1.0500059e-08 -389.47143 0 Loop time of 0.283237 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 = -389.471426307 -389.471428118 -389.471428118 Force two-norm initial, final = 0.0529979 1.46402e-11 Force max component initial, final = 0.0376084 1.2486e-11 Final line search alpha, max atom move = 1 1.2486e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24316 | 0.24316 | 0.24316 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096123 | 0.0096123 | 0.0096123 | 0.0 | 3.39 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.14 Other | | 0.03 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968125 -389.45522 -389.45522 -174.31801 -132.13308 15.001606 -405.82257 -389.45522 0 968200 -389.45626 -389.45626 -8.3386937 3.1708899 -20.292037 -7.894934 -389.45626 0 968300 -389.4563 -389.4563 7.0545315 9.1861347 5.2326568 6.7448031 -389.4563 0 968400 -389.45631 -389.45631 0.3438842 -0.0034739512 0.53010925 0.5050173 -389.45631 0 968500 -389.45631 -389.45631 0.098970517 0.10932648 0.10571978 0.081865297 -389.45631 0 968600 -389.45631 -389.45631 0.092048655 0.16770438 0.035123849 0.073317733 -389.45631 0 968700 -389.45631 -389.45631 0.090755663 0.10785556 0.13672916 0.027682274 -389.45631 0 968800 -389.45631 -389.45631 0.014166544 0.017810712 0.002650266 0.022038655 -389.45631 0 968900 -389.45631 -389.45631 -0.00053209728 -0.00046016528 -0.00048417121 -0.00065195536 -389.45631 0 969000 -389.45631 -389.45631 -3.1538648e-08 -6.0291996e-07 1.0218164e-06 -5.1351236e-07 -389.45631 0 969100 -389.45631 -389.45631 5.0394198e-08 5.3561956e-08 4.9803961e-08 4.7816677e-08 -389.45631 0 969165 -389.45631 -389.45631 5.0142332e-08 4.2493806e-08 4.9763089e-08 5.81701e-08 -389.45631 0 Loop time of 0.56994 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455223198 -389.456306172 -389.456306172 Force two-norm initial, final = 0.50985 1.04239e-10 Force max component initial, final = 0.482574 6.91874e-11 Final line search alpha, max atom move = 1 6.91874e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4696 | 0.4696 | 0.4696 | 0.0 | 82.39 Neigh | 0.022992 | 0.022992 | 0.022992 | 0.0 | 4.03 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 3.45 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.13 Other | | 0.05681 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 83 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969165 -389.42413 -389.42413 -131.88679 -133.21582 17.750497 -280.19504 -389.42413 0 969200 -389.42453 -389.42453 -62.123156 -71.464349 -59.093803 -55.811317 -389.42453 0 969300 -389.42463 -389.42463 0.41945754 2.4511194 -0.50977178 -0.68297496 -389.42463 0 969400 -389.42463 -389.42463 0.13000022 0.16094086 0.14709528 0.081964526 -389.42463 0 969500 -389.42463 -389.42463 0.017659445 -0.019990961 0.045040816 0.027928479 -389.42463 0 969600 -389.42463 -389.42463 0.016426803 0.016581779 0.018505476 0.014193154 -389.42463 0 969700 -389.42463 -389.42463 0.00038295187 5.0625217e-05 -0.0028215794 0.0039198098 -389.42463 0 969800 -389.42463 -389.42463 0.0038829552 0.0046048209 0.0047332072 0.0023108376 -389.42463 0 969900 -389.42463 -389.42463 -2.1551632e-06 0.00039893444 -0.00051854763 0.0001131477 -389.42463 0 970000 -389.42463 -389.42463 -1.341009e-06 -1.2343079e-06 -1.9882487e-06 -8.0047047e-07 -389.42463 0 970100 -389.42463 -389.42463 1.0326598e-08 5.2672953e-09 1.2128576e-08 1.3583921e-08 -389.42463 0 970200 -389.42463 -389.42463 -5.3825621e-09 -7.2914042e-09 -5.6733441e-09 -3.1829381e-09 -389.42463 0 970231 -389.42463 -389.42463 -1.6117868e-09 -9.5637555e-10 -3.587679e-09 -2.9130602e-10 -389.42463 0 Loop time of 0.574733 on 1 procs for 1066 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 = -389.424129793 -389.424634489 -389.424634489 Force two-norm initial, final = 0.371375 5.13878e-12 Force max component initial, final = 0.333074 4.26305e-12 Final line search alpha, max atom move = 1 4.26305e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48212 | 0.48212 | 0.48212 | 0.0 | 83.89 Neigh | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.45 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.39 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.14 Other | | 0.05813 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970231 -389.36854 -389.36854 -20.024293 -108.67622 21.83856 26.764778 -389.36854 0 970300 -389.36907 -389.36907 -0.20360172 -0.59895642 -0.082020726 0.070171968 -389.36907 0 970400 -389.36907 -389.36907 0.010249787 0.045932257 -0.0023630993 -0.012819796 -389.36907 0 970500 -389.36907 -389.36907 -0.000274214 0.0017080615 0.00023230702 -0.0027630105 -389.36907 0 970600 -389.36907 -389.36907 8.8523744e-08 1.0033522e-06 -8.6820775e-07 1.3042678e-07 -389.36907 0 970700 -389.36907 -389.36907 1.5968674e-08 1.5620434e-07 3.493986e-08 -1.4323818e-07 -389.36907 0 970800 -389.36907 -389.36907 -5.8826028e-09 -1.2105478e-08 -1.0822911e-09 -4.4600396e-09 -389.36907 0 970804 -389.36907 -389.36907 -2.1271442e-09 1.3117125e-09 -5.1603198e-09 -2.5328253e-09 -389.36907 0 Loop time of 0.305565 on 1 procs for 573 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 = -389.368538372 -389.369071254 -389.369071254 Force two-norm initial, final = 0.162367 9.42287e-12 Force max component initial, final = 0.129154 6.13198e-12 Final line search alpha, max atom move = 1 6.13198e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25877 | 0.25877 | 0.25877 | 0.0 | 84.68 Neigh | 0.0049133 | 0.0049133 | 0.0049133 | 0.0 | 1.61 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 3.36 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.14 Other | | 0.03112 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 970804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970804 -389.28591 -389.28591 106.18504 -24.416847 16.342688 326.62928 -389.28591 0 970900 -389.28829 -389.28829 -0.76375356 -2.3274474 2.4975197 -2.461333 -389.28829 0 971000 -389.2883 -389.2883 -0.31593916 -0.68427991 0.027413868 -0.29095144 -389.2883 0 971100 -389.2883 -389.2883 -0.071360885 -0.016431364 -0.093860901 -0.10379039 -389.2883 0 971200 -389.2883 -389.2883 -0.18137822 -0.2080811 -0.1632464 -0.17280715 -389.2883 0 971300 -389.2883 -389.2883 0.0051788793 0.0053629656 0.0051957539 0.0049779182 -389.2883 0 971400 -389.2883 -389.2883 -0.00088413193 -0.0055003138 -0.0056040081 0.0084519261 -389.2883 0 971500 -389.2883 -389.2883 -0.00092559081 0.00017796833 0.00077834821 -0.003733089 -389.2883 0 971600 -389.2883 -389.2883 8.2131291e-08 -9.1427543e-07 -7.4836483e-07 1.9090341e-06 -389.2883 0 971700 -389.2883 -389.2883 -3.1126524e-08 -2.5075877e-07 2.062009e-07 -4.8821698e-08 -389.2883 0 971800 -389.2883 -389.2883 -4.5265246e-08 -1.5444725e-07 -5.6798371e-09 2.4331346e-08 -389.2883 0 971893 -389.2883 -389.2883 -3.0896286e-09 -5.6362032e-09 1.6912992e-09 -5.3239819e-09 -389.2883 0 Loop time of 0.585563 on 1 procs for 1089 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285909767 -389.288302426 -389.288302426 Force two-norm initial, final = 0.430383 1.28898e-11 Force max component initial, final = 0.388174 6.70044e-12 Final line search alpha, max atom move = 1 6.70044e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49033 | 0.49033 | 0.49033 | 0.0 | 83.74 Neigh | 0.014831 | 0.014831 | 0.014831 | 0.0 | 2.53 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 3.41 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.05955 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 54 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 : 971893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971893 -389.18268 -389.18268 207.28297 65.094975 25.393323 531.36062 -389.18268 0 971900 -389.18624 -389.18624 -78.333078 -85.563619 -88.385974 -61.04964 -389.18624 0 972000 -389.18723 -389.18723 -1.8364531 -2.5885535 -3.9805893 1.0597836 -389.18723 0 972100 -389.18724 -389.18724 -0.68606466 -1.4077216 -1.3019087 0.65143627 -389.18724 0 972200 -389.18724 -389.18724 -0.61077831 -0.71207691 -0.9092009 -0.21105711 -389.18724 0 972300 -389.18724 -389.18724 -0.13666024 -0.28193073 0.28211677 -0.41016678 -389.18724 0 972400 -389.18724 -389.18724 -0.054372949 -0.074454596 0.054875482 -0.14353973 -389.18724 0 972500 -389.18724 -389.18724 -0.12861877 -0.11932473 -0.15608078 -0.11045079 -389.18724 0 972600 -389.18724 -389.18724 0.31559518 0.29908572 0.7112109 -0.063511087 -389.18724 0 972700 -389.18724 -389.18724 -0.0027549591 -0.0032260034 -0.0027632275 -0.0022756465 -389.18724 0 972786 -389.18724 -389.18724 5.6712941e-06 -1.6304878e-05 7.5005211e-05 -4.1686451e-05 -389.18724 0 Loop time of 0.485961 on 1 procs for 893 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 = -389.182680802 -389.187240718 -389.187240718 Force two-norm initial, final = 0.684694 3.2655e-07 Force max component initial, final = 0.631572 8.91702e-08 Final line search alpha, max atom move = 1 8.91702e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40157 | 0.40157 | 0.40157 | 0.0 | 82.64 Neigh | 0.01812 | 0.01812 | 0.01812 | 0.0 | 3.73 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.04869 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 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 : 972786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972786 -389.06863 -389.06863 343.65631 216.29365 86.876978 727.7983 -389.06863 0 972800 -389.07492 -389.07492 48.017489 46.676384 185.22836 -87.852282 -389.07492 0 972900 -389.07576 -389.07576 6.2744501 11.838303 1.3807046 5.6043429 -389.07576 0 973000 -389.0758 -389.0758 0.28552732 -0.009534985 1.0018368 -0.13571979 -389.0758 0 973100 -389.0758 -389.0758 -0.038372935 0.17388646 -0.40181463 0.11280937 -389.0758 0 973194 -389.0758 -389.0758 -0.00010888161 4.8980935e-05 -0.0010667852 0.00069115943 -389.0758 0 Loop time of 0.23144 on 1 procs for 408 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 = -389.068634039 -389.075796179 -389.075796179 Force two-norm initial, final = 0.959882 2.6075e-06 Force max component initial, final = 0.865293 1.26881e-06 Final line search alpha, max atom move = 1 1.26881e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18598 | 0.18598 | 0.18598 | 0.0 | 80.36 Neigh | 0.013728 | 0.013728 | 0.013728 | 0.0 | 5.93 Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 3.62 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.14 Other | | 0.02298 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973194 -388.95551 -388.95551 487.20026 402.61327 173.28557 885.70193 -388.95551 0 973200 -388.96243 -388.96243 -64.461628 -44.978262 -161.10415 12.69753 -388.96243 0 973300 -388.96529 -388.96529 -14.593099 -8.3290003 -24.51565 -10.934647 -388.96529 0 973400 -388.96532 -388.96532 -0.15685881 -0.010181574 -0.5529481 0.092553238 -388.96532 0 973500 -388.96532 -388.96532 0.086893047 0.18934087 -0.12037273 0.191711 -388.96532 0 973600 -388.96532 -388.96532 -0.014923306 0.057403524 -0.050217059 -0.051956384 -388.96532 0 973700 -388.96532 -388.96532 -0.0048257643 0.022674096 -0.016162919 -0.02098847 -388.96532 0 973800 -388.96532 -388.96532 -0.0044281477 0.020316405 -0.02360542 -0.0099954281 -388.96532 0 973900 -388.96532 -388.96532 0.0024047637 -0.00091325871 0.0029576997 0.00516985 -388.96532 0 974000 -388.96532 -388.96532 0.0001133902 0.00061595809 0.0019962323 -0.0022720197 -388.96532 0 974100 -388.96532 -388.96532 -2.9868106e-05 -1.7944274e-05 -8.7032549e-06 -6.2956789e-05 -388.96532 0 974200 -388.96532 -388.96532 -6.3113228e-07 -2.1701641e-06 -1.0586768e-06 1.3354441e-06 -388.96532 0 974300 -388.96532 -388.96532 3.7753835e-09 -6.2133318e-09 1.0705517e-08 6.8339648e-09 -388.96532 0 974304 -388.96532 -388.96532 -1.804878e-08 -1.7039067e-08 -1.424182e-08 -2.2865453e-08 -388.96532 0 Loop time of 0.615419 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955510779 -388.96532143 -388.96532143 Force two-norm initial, final = 1.227 4.37606e-11 Force max component initial, final = 1.05351 2.72018e-11 Final line search alpha, max atom move = 1 2.72018e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50077 | 0.50077 | 0.50077 | 0.0 | 81.37 Neigh | 0.030163 | 0.030163 | 0.030163 | 0.0 | 4.90 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 3.56 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.13 Other | | 0.06163 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974304 -388.84961 -388.84961 369.81183 206.91455 67.422085 835.09886 -388.84961 0 974400 -388.85842 -388.85842 11.604636 -24.780186 45.023285 14.570808 -388.85842 0 974500 -388.85849 -388.85849 -0.2963894 -2.8442656 3.7852698 -1.8301724 -388.85849 0 974600 -388.85849 -388.85849 0.69119503 1.0311865 0.49457292 0.54782569 -388.85849 0 974684 -388.85849 -388.85849 -0.025831191 -0.067312036 -0.0047998639 -0.0053816723 -388.85849 0 Loop time of 0.233059 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849614348 -388.858488914 -388.858488914 Force two-norm initial, final = 1.07709 8.33221e-05 Force max component initial, final = 0.993985 8.01709e-05 Final line search alpha, max atom move = 1 8.01709e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17433 | 0.17433 | 0.17433 | 0.0 | 74.80 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 12.12 Comm | 0.0089455 | 0.0089455 | 0.0089455 | 0.0 | 3.84 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.13 Other | | 0.0212 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 98 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 : 974684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974684 -388.74649 -388.74649 422.05253 294.28836 95.018028 876.85121 -388.74649 0 974700 -388.75535 -388.75535 -247.3324 -389.06326 -355.89728 2.9633396 -388.75535 0 974800 -388.75704 -388.75704 -1.6740763 8.9334742 0.83810563 -14.793809 -388.75704 0 974900 -388.75714 -388.75714 -0.58618375 -0.53464193 -0.40256082 -0.82134851 -388.75714 0 975000 -388.75714 -388.75714 -0.3431036 -0.28874048 -0.37741202 -0.3631583 -388.75714 0 975100 -388.75714 -388.75714 -0.031400872 -0.13348166 0.012222128 0.02705692 -388.75714 0 975200 -388.75714 -388.75714 -0.00021037295 6.7408513e-05 -0.0005183637 -0.00018016366 -388.75714 0 975300 -388.75714 -388.75714 -0.00045824583 -0.00041523565 -0.00051592805 -0.0004435738 -388.75714 0 975336 -388.75714 -388.75714 -7.7616406e-06 -2.0896552e-05 2.2315388e-05 -2.4703758e-05 -388.75714 0 Loop time of 0.393163 on 1 procs for 652 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 = -388.746489512 -388.757143897 -388.757143897 Force two-norm initial, final = 1.155 5.41074e-08 Force max component initial, final = 1.04424 2.94169e-08 Final line search alpha, max atom move = 1 2.94169e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30105 | 0.30105 | 0.30105 | 0.0 | 76.57 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 10.18 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 3.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.13 Other | | 0.03689 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975336 -388.75722 -388.75722 0.19230339 0.2934534 0.43001348 -0.14655673 -388.75722 0 975400 -388.75722 -388.75722 0.00039478199 0.0023345668 0.0028975403 -0.0040477611 -388.75722 0 975500 -388.75722 -388.75722 -4.6603828e-06 -1.6562813e-05 -1.2730248e-05 1.5311913e-05 -388.75722 0 975600 -388.75722 -388.75722 1.5141666e-06 1.490034e-06 1.5716311e-06 1.4808347e-06 -388.75722 0 975700 -388.75722 -388.75722 -4.7773098e-08 -4.898013e-08 -3.3774254e-08 -6.0564909e-08 -388.75722 0 975800 -388.75722 -388.75722 1.0578506e-09 6.3565255e-09 1.1463592e-09 -4.329333e-09 -388.75722 0 975839 -388.75722 -388.75722 -3.3654699e-09 3.0340777e-10 -5.1064477e-09 -5.2933697e-09 -388.75722 0 Loop time of 0.259834 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757223756 -388.757223758 -388.757223758 Force two-norm initial, final = 0.000658385 8.84302e-12 Force max component initial, final = 0.000512473 6.30843e-12 Final line search alpha, max atom move = 1 6.30843e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22273 | 0.22273 | 0.22273 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088832 | 0.0088832 | 0.0088832 | 0.0 | 3.42 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.14 Other | | 0.0278 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975839 -388.65984 -388.65984 489.39665 419.04219 160.32289 888.82488 -388.65984 0 975900 -388.67349 -388.67349 -25.616568 -23.039922 -20.489966 -33.319817 -388.67349 0 976000 -388.67396 -388.67396 -6.8719765 -12.633475 3.5531172 -11.535571 -388.67396 0 976100 -388.67408 -388.67408 -1.4282422 -1.4491515 -1.168745 -1.66683 -388.67408 0 976200 -388.67408 -388.67408 0.86591671 0.94896515 0.89762333 0.75116166 -388.67408 0 976300 -388.67408 -388.67408 0.043804517 0.023725178 -0.0093584102 0.11704678 -388.67408 0 976400 -388.67408 -388.67408 -0.0022157429 -0.0068537115 -0.0048575532 0.0050640361 -388.67408 0 976482 -388.67408 -388.67408 -0.00044002573 -0.00026609022 -0.00043560088 -0.0006183861 -388.67408 0 Loop time of 0.373314 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.65983762 -388.674078236 -388.674078236 Force two-norm initial, final = 1.23037 9.88138e-07 Force max component initial, final = 1.05927 7.36896e-07 Final line search alpha, max atom move = 1 7.36896e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28784 | 0.28784 | 0.28784 | 0.0 | 77.10 Neigh | 0.035847 | 0.035847 | 0.035847 | 0.0 | 9.60 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 3.67 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.0354 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 976482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976482 -388.60496 -388.60496 443.22579 430.55449 217.47452 681.64836 -388.60496 0 976500 -388.61599 -388.61599 403.82642 302.2175 450.72549 458.53627 -388.61599 0 976600 -388.62476 -388.62476 -28.453144 -170.66902 77.016725 8.29286 -388.62476 0 976700 -388.62553 -388.62553 2.3675889 1.2821258 2.1489082 3.6717328 -388.62553 0 976800 -388.62555 -388.62555 -1.047951 -0.96910209 -1.6349417 -0.53980913 -388.62555 0 976900 -388.62555 -388.62555 -1.6313413 -0.82841669 -1.4205436 -2.6450637 -388.62555 0 977000 -388.62555 -388.62555 0.074475047 -0.013647546 0.096457252 0.14061544 -388.62555 0 977100 -388.62555 -388.62555 -0.0046403125 -0.014735118 -0.017063647 0.017877828 -388.62555 0 977200 -388.62555 -388.62555 0.0021121572 -0.01272747 0.029243237 -0.010179296 -388.62555 0 977300 -388.62555 -388.62555 -0.0075553303 -0.0087758393 -0.010801773 -0.0030883784 -388.62555 0 977400 -388.62555 -388.62555 -2.4173703e-06 -1.4169938e-06 -4.7060783e-06 -1.1290389e-06 -388.62555 0 977411 -388.62555 -388.62555 4.4974011e-06 7.7438971e-06 1.3823322e-06 4.365974e-06 -388.62555 0 Loop time of 0.5355 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604963167 -388.625554389 -388.625554389 Force two-norm initial, final = 1.03052 2.54202e-08 Force max component initial, final = 0.81328 9.26519e-09 Final line search alpha, max atom move = 1 9.26519e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41446 | 0.41446 | 0.41446 | 0.0 | 77.40 Neigh | 0.049238 | 0.049238 | 0.049238 | 0.0 | 9.19 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 3.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.14 Other | | 0.05114 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 173 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977411 -388.60087 -388.60087 448.5635 426.53937 231.90067 687.25047 -388.60087 0 977500 -388.61605 -388.61605 -26.968846 -29.517009 -23.838886 -27.550642 -388.61605 0 977600 -388.61654 -388.61654 4.301827 2.1838458 5.8342325 4.8874027 -388.61654 0 977700 -388.61655 -388.61655 0.59661192 0.70009499 1.740878 -0.65113723 -388.61655 0 977800 -388.61655 -388.61655 -0.073307302 -0.08367131 -0.030642038 -0.10560856 -388.61655 0 977900 -388.61655 -388.61655 -0.0002397598 -0.002155534 0.00061863831 0.00081761631 -388.61655 0 978000 -388.61655 -388.61655 0.00019437744 4.5968693e-05 -0.0044549648 0.0049921284 -388.61655 0 978100 -388.61655 -388.61655 -1.1087612e-05 1.238213e-05 5.7975493e-05 -0.00010362046 -388.61655 0 978200 -388.61655 -388.61655 2.3861701e-05 1.5906483e-05 2.8996432e-05 2.6682189e-05 -388.61655 0 978300 -388.61655 -388.61655 7.3412996e-07 7.9955114e-07 7.8022084e-07 6.2261791e-07 -388.61655 0 978400 -388.61655 -388.61655 -1.2560752e-08 -1.117462e-08 -1.4038661e-08 -1.2468977e-08 -388.61655 0 978500 -388.61655 -388.61655 -6.8157285e-09 -1.2746946e-08 6.4097815e-11 -7.7643371e-09 -388.61655 0 978528 -388.61655 -388.61655 -1.8648571e-09 -1.5252231e-09 -2.9498546e-09 -1.1194937e-09 -388.61655 0 Loop time of 0.612794 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600866985 -388.616554202 -388.616554202 Force two-norm initial, final = 1.02952 4.2906e-12 Force max component initial, final = 0.82196 3.53481e-12 Final line search alpha, max atom move = 1 3.53481e-12 Iterations, force evaluations = 1117 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49288 | 0.49288 | 0.49288 | 0.0 | 80.43 Neigh | 0.035747 | 0.035747 | 0.035747 | 0.0 | 5.83 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 3.58 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.14 Other | | 0.06124 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978528 -388.62364 -388.62364 448.43049 539.52484 75.698202 730.06842 -388.62364 0 978600 -388.6376 -388.6376 -63.889198 -21.271918 -143.94811 -26.447566 -388.6376 0 978700 -388.63848 -388.63848 -3.9699679 -3.283474 -4.890493 -3.7359368 -388.63848 0 978800 -388.63856 -388.63856 1.3134033 2.3401929 1.3449997 0.25501741 -388.63856 0 978900 -388.63857 -388.63857 0.056014922 0.02385329 0.061132296 0.083059179 -388.63857 0 979000 -388.63857 -388.63857 -0.00077985645 -0.0015791361 -2.6057017e-05 -0.00073437626 -388.63857 0 979100 -388.63857 -388.63857 -1.8671246e-06 1.0953927e-05 -4.7139537e-06 -1.1841347e-05 -388.63857 0 979200 -388.63857 -388.63857 -1.4070145e-05 -1.4838693e-05 -1.554725e-05 -1.1824494e-05 -388.63857 0 979300 -388.63857 -388.63857 -8.356612e-09 -4.7799988e-08 -1.3282238e-07 1.5555253e-07 -388.63857 0 979400 -388.63857 -388.63857 1.6270745e-08 1.9380827e-08 1.2154353e-08 1.7277054e-08 -388.63857 0 979476 -388.63857 -388.63857 -1.2975825e-09 -2.4415304e-09 1.8524859e-09 -3.3037032e-09 -388.63857 0 Loop time of 0.523578 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62364256 -388.638566122 -388.638566122 Force two-norm initial, final = 1.10521 5.79451e-12 Force max component initial, final = 0.874742 3.95896e-12 Final line search alpha, max atom move = 1 3.95896e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41665 | 0.41665 | 0.41665 | 0.0 | 79.58 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 6.72 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.63 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05196 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979476 -388.66154 -388.66154 212.10084 244.91179 74.235937 317.1548 -388.66154 0 979500 -388.66293 -388.66293 16.795991 27.21449 17.819113 5.3543693 -388.66293 0 979600 -388.66335 -388.66335 3.0108861 -1.434196 8.6368065 1.8300477 -388.66335 0 979700 -388.66336 -388.66336 0.82712524 -1.7485407 2.4247144 1.8052021 -388.66336 0 979800 -388.66336 -388.66336 -0.33086461 -0.59749021 -0.24122539 -0.15387823 -388.66336 0 979900 -388.66336 -388.66336 0.001013259 -0.032128983 0.019031799 0.016136962 -388.66336 0 980000 -388.66336 -388.66336 -0.00010293623 -0.00010343429 -8.1985124e-05 -0.00012338927 -388.66336 0 980100 -388.66336 -388.66336 2.0296886e-06 1.9361164e-05 6.4829912e-06 -1.9755089e-05 -388.66336 0 980200 -388.66336 -388.66336 1.497152e-07 2.1476895e-08 2.8554486e-07 1.4212385e-07 -388.66336 0 980214 -388.66336 -388.66336 1.2626242e-08 -3.5164976e-08 -4.4373507e-08 1.1741721e-07 -388.66336 0 Loop time of 0.401159 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661538222 -388.663362834 -388.663362834 Force two-norm initial, final = 0.496644 2.84906e-10 Force max component initial, final = 0.380631 1.40935e-10 Final line search alpha, max atom move = 1 1.40935e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32408 | 0.32408 | 0.32408 | 0.0 | 80.79 Neigh | 0.021859 | 0.021859 | 0.021859 | 0.0 | 5.45 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 3.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.04032 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 76 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 : 980214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980214 -388.67848 -388.67848 140.31151 164.53373 49.616313 206.78449 -388.67848 0 980300 -388.67917 -388.67917 27.906705 21.175113 19.765579 42.779423 -388.67917 0 980400 -388.67919 -388.67919 -2.1821565 -2.3258758 -2.5867548 -1.6338388 -388.67919 0 980500 -388.67919 -388.67919 -0.1746223 -0.39989596 -0.010272609 -0.11369832 -388.67919 0 980600 -388.67919 -388.67919 -0.034738195 0.024823068 -0.073505767 -0.055531885 -388.67919 0 980700 -388.67919 -388.67919 -0.13695893 -0.1127877 -0.19325269 -0.10483641 -388.67919 0 980800 -388.67919 -388.67919 -0.039126333 -0.018704881 -0.061055415 -0.037618703 -388.67919 0 980900 -388.67919 -388.67919 -0.0043506332 0.00074951312 -0.0054896603 -0.0083117523 -388.67919 0 981000 -388.67919 -388.67919 0.0070826696 0.003147575 0.010656527 0.0074439063 -388.67919 0 981100 -388.67919 -388.67919 4.0162681e-06 2.4220717e-05 -3.6599033e-05 2.4427121e-05 -388.67919 0 981200 -388.67919 -388.67919 5.2981408e-09 7.0444906e-08 2.2698408e-07 -2.8153456e-07 -388.67919 0 981300 -388.67919 -388.67919 -5.1232783e-09 -2.3291502e-08 -9.8955462e-09 1.7817214e-08 -388.67919 0 981400 -388.67919 -388.67919 -5.254588e-09 -2.652218e-08 1.3948792e-09 9.3635368e-09 -388.67919 0 981457 -388.67919 -388.67919 -9.3094549e-09 -1.8966191e-08 -1.9063514e-09 -7.0558226e-09 -388.67919 0 Loop time of 0.662883 on 1 procs for 1243 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 = -388.678479261 -388.6791863 -388.6791863 Force two-norm initial, final = 0.327556 2.47678e-11 Force max component initial, final = 0.248297 2.27779e-11 Final line search alpha, max atom move = 1 2.27779e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5467 | 0.5467 | 0.5467 | 0.0 | 82.47 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.39 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 3.56 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.14 Other | | 0.06908 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981457 -388.68263 -388.68263 31.118851 36.684698 11.055406 45.61645 -388.68263 0 981500 -388.68266 -388.68266 5.0590086 5.2847551 1.031337 8.8609338 -388.68266 0 981600 -388.68266 -388.68266 0.065189276 -0.34851524 -0.0833073 0.62739037 -388.68266 0 981700 -388.68266 -388.68266 -0.80284295 -0.6194559 -1.0484746 -0.74059832 -388.68266 0 981800 -388.68266 -388.68266 -0.45086285 -0.57714688 -0.44420799 -0.33123368 -388.68266 0 981900 -388.68266 -388.68266 0.0030330486 0.12464351 -0.030363079 -0.085181289 -388.68266 0 981935 -388.68266 -388.68266 0.042512809 0.037347346 0.051997109 0.038193973 -388.68266 0 Loop time of 0.255483 on 1 procs for 478 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 = -388.682627161 -388.682660373 -388.682660373 Force two-norm initial, final = 0.0725707 9.37107e-05 Force max component initial, final = 0.054791 6.24598e-05 Final line search alpha, max atom move = 1 6.24598e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21647 | 0.21647 | 0.21647 | 0.0 | 84.73 Neigh | 0.0034688 | 0.0034688 | 0.0034688 | 0.0 | 1.36 Comm | 0.008693 | 0.008693 | 0.008693 | 0.0 | 3.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.13 Other | | 0.02645 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981935 -388.67293 -388.67293 -84.907225 -100.58581 -30.114735 -124.02113 -388.67293 0 982000 -388.67317 -388.67317 5.8557593 -3.6803544 16.550608 4.6970246 -388.67317 0 982100 -388.67318 -388.67318 0.087179163 -0.059702584 0.074186698 0.24705338 -388.67318 0 982200 -388.67318 -388.67318 0.071155993 -0.018835956 0.043001515 0.18930242 -388.67318 0 982300 -388.67318 -388.67318 0.0010584131 -0.010082084 0.045618801 -0.032361478 -388.67318 0 982400 -388.67318 -388.67318 0.00024236652 0.00057833574 0.00016341548 -1.4651672e-05 -388.67318 0 982500 -388.67318 -388.67318 -1.3879241e-06 4.6166623e-05 -1.4808661e-05 -3.5521735e-05 -388.67318 0 982600 -388.67318 -388.67318 5.6000599e-09 -5.6823341e-09 -5.5701248e-08 7.8183762e-08 -388.67318 0 982700 -388.67318 -388.67318 5.168502e-09 5.7360305e-09 7.4404792e-09 2.3289963e-09 -388.67318 0 982800 -388.67318 -388.67318 1.1218593e-08 2.6068598e-08 1.4389023e-08 -6.8018429e-09 -388.67318 0 982900 -388.67318 -388.67318 7.3433453e-09 1.0188151e-08 5.4335196e-09 6.4083652e-09 -388.67318 0 982908 -388.67318 -388.67318 9.0241417e-09 1.16188e-08 9.5978436e-09 5.8557817e-09 -388.67318 0 Loop time of 0.520211 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672928441 -388.673178072 -388.673178072 Force two-norm initial, final = 0.197944 2.37509e-11 Force max component initial, final = 0.148975 1.3955e-11 Final line search alpha, max atom move = 1 1.3955e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44129 | 0.44129 | 0.44129 | 0.0 | 84.83 Neigh | 0.0064673 | 0.0064673 | 0.0064673 | 0.0 | 1.24 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.14 Other | | 0.05407 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 982908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982908 -388.6515 -388.6515 -163.80852 -195.20282 -58.779408 -237.44332 -388.6515 0 983000 -388.65254 -388.65254 -1.8833718 -3.6632389 -3.5617868 1.5749103 -388.65254 0 983100 -388.65256 -388.65256 -0.20731467 -0.40747903 -0.25705686 0.042591888 -388.65256 0 983200 -388.65256 -388.65256 -0.041882011 -0.9270231 -0.65735567 1.4587327 -388.65256 0 983300 -388.65256 -388.65256 0.015773451 0.015397917 0.017673173 0.014249263 -388.65256 0 983362 -388.65256 -388.65256 5.5885008e-05 0.0013166872 -0.00079524903 -0.00035378311 -388.65256 0 Loop time of 0.263312 on 1 procs for 454 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 = -388.651502781 -388.652555568 -388.652555568 Force two-norm initial, final = 0.381093 2.04993e-06 Force max component initial, final = 0.285165 1.58093e-06 Final line search alpha, max atom move = 1 1.58093e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20599 | 0.20599 | 0.20599 | 0.0 | 78.23 Neigh | 0.022456 | 0.022456 | 0.022456 | 0.0 | 8.53 Comm | 0.0094831 | 0.0094831 | 0.0094831 | 0.0 | 3.60 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.13 Other | | 0.02499 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 983362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983362 -388.62332 -388.62332 -232.61829 -290.96644 -76.002597 -330.88584 -388.62332 0 983400 -388.62557 -388.62557 -3.3183293 -6.0899018 -4.9636686 1.0985826 -388.62557 0 983500 -388.62604 -388.62604 -2.7155436 -2.4745911 -4.5111585 -1.1608813 -388.62604 0 983600 -388.62604 -388.62604 -1.6349703 -3.9599906 0.11464389 -1.0595643 -388.62604 0 983700 -388.62605 -388.62605 0.13405657 0.79243024 0.93847559 -1.3287361 -388.62605 0 983800 -388.62605 -388.62605 -0.45731985 -0.14574188 -0.16422503 -1.0619926 -388.62605 0 983900 -388.62605 -388.62605 0.57028082 0.40081157 0.7660254 0.54400551 -388.62605 0 984000 -388.62605 -388.62605 0.026216703 0.088530658 0.20510725 -0.2149878 -388.62605 0 984100 -388.62605 -388.62605 0.077003018 0.41721404 -0.1335523 -0.052652688 -388.62605 0 984200 -388.62605 -388.62605 0.050675391 -0.024468351 0.085528982 0.090965544 -388.62605 0 984300 -388.62605 -388.62605 0.0091484373 -0.016327788 0.042250785 0.0015223155 -388.62605 0 984400 -388.62605 -388.62605 0.0025916078 0.015945092 -0.003656715 -0.0045135535 -388.62605 0 984500 -388.62605 -388.62605 0.00095276446 0.00088815212 0.0010113281 0.00095881316 -388.62605 0 984595 -388.62605 -388.62605 -4.8212991e-07 -2.0245312e-06 2.5668077e-06 -1.9886662e-06 -388.62605 0 Loop time of 0.679139 on 1 procs for 1233 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623316592 -388.62605393 -388.62605393 Force two-norm initial, final = 0.54412 4.68416e-09 Force max component initial, final = 0.397227 3.07877e-09 Final line search alpha, max atom move = 1 3.07877e-09 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 82.34 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 4.13 Comm | 0.023404 | 0.023404 | 0.023404 | 0.0 | 3.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.13 Other | | 0.06743 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 984595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984595 -388.60188 -388.60188 -352.41637 -499.90346 -81.253285 -476.09236 -388.60188 0 984600 -388.60453 -388.60453 -304.30677 -27.776301 -267.90959 -617.23441 -388.60453 0 984700 -388.60801 -388.60801 -2.1150406 -0.41819432 0.43500904 -6.3619366 -388.60801 0 984800 -388.60832 -388.60832 -7.7527443 -9.6270502 -16.64267 3.0114872 -388.60832 0 984900 -388.60878 -388.60878 28.532181 45.030057 49.82396 -9.2574733 -388.60878 0 985000 -388.61018 -388.61018 -3.8506128 -5.3901653 -2.812335 -3.3493379 -388.61018 0 985100 -388.61054 -388.61054 -26.606796 -52.881916 -18.262691 -8.6757795 -388.61054 0 985200 -388.61057 -388.61057 3.223539 3.4353707 2.7390436 3.4962026 -388.61057 0 985300 -388.61057 -388.61057 -0.12127398 -0.02102899 -0.18333809 -0.15945487 -388.61057 0 985400 -388.61057 -388.61057 -0.019998789 -0.026339862 -0.022851606 -0.010804898 -388.61057 0 985500 -388.61057 -388.61057 -0.088252603 -0.068680273 -0.10532549 -0.090752051 -388.61057 0 985600 -388.61057 -388.61057 -0.015778658 -0.014604409 -0.015447671 -0.017283893 -388.61057 0 985700 -388.61057 -388.61057 0.0051397899 0.027558737 0.0076040052 -0.019743372 -388.61057 0 985800 -388.61057 -388.61057 0.0043121133 0.0036262568 0.0043930811 0.0049170018 -388.61057 0 985900 -388.61057 -388.61057 0.0051922245 0.0054312535 0.0052389622 0.0049064577 -388.61057 0 986000 -388.61057 -388.61057 -0.00082892181 -0.0012102757 -0.0023124796 0.0010359899 -388.61057 0 986035 -388.61057 -388.61057 0.0005429304 0.00025418206 0.00014468201 0.0012299271 -388.61057 0 Loop time of 0.892914 on 1 procs for 1440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601882786 -388.610570231 -388.610570231 Force two-norm initial, final = 0.844411 1.542e-06 Force max component initial, final = 0.599691 1.47576e-06 Final line search alpha, max atom move = 1 1.47576e-06 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66168 | 0.66168 | 0.66168 | 0.0 | 74.10 Neigh | 0.11648 | 0.11648 | 0.11648 | 0.0 | 13.04 Comm | 0.033865 | 0.033865 | 0.033865 | 0.0 | 3.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.12 Other | | 0.07965 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 405 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986035 -388.62583 -388.62583 -475.8876 -404.2413 -263.79619 -759.62533 -388.62583 0 986100 -388.64523 -388.64523 -296.57179 -494.11905 -102.65437 -292.94195 -388.64523 0 986200 -388.64709 -388.64709 -1.4907907 -0.76993936 -3.2872189 -0.41521393 -388.64709 0 986300 -388.64714 -388.64714 1.8325063 11.440284 0.88742309 -6.8301884 -388.64714 0 986400 -388.64714 -388.64714 0.63426903 1.6637303 2.5840198 -2.3449431 -388.64714 0 986500 -388.64714 -388.64714 0.27443529 0.25507625 0.20230661 0.36592302 -388.64714 0 986600 -388.64714 -388.64714 0.0011363784 0.011168812 0.0004990942 -0.0082587707 -388.64714 0 986646 -388.64714 -388.64714 0.0057460204 0.0076515988 0.0055357888 0.0040506735 -388.64714 0 Loop time of 0.361899 on 1 procs for 611 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 = -388.625834163 -388.64714486 -388.64714486 Force two-norm initial, final = 1.09844 1.2901e-05 Force max component initial, final = 0.908744 9.13581e-06 Final line search alpha, max atom move = 1 9.13581e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27787 | 0.27787 | 0.27787 | 0.0 | 76.78 Neigh | 0.036629 | 0.036629 | 0.036629 | 0.0 | 10.12 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.67 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.03364 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986646 -388.69908 -388.69908 -486.75874 -410.46989 -227.28775 -822.51858 -388.69908 0 986700 -388.71275 -388.71275 -7.9872172 -2.6445633 -14.436791 -6.8802978 -388.71275 0 986800 -388.71392 -388.71392 0.024330084 -2.0916842 1.0631796 1.1014948 -388.71392 0 986900 -388.714 -388.714 -1.12622 0.652291 -2.5451361 -1.4858148 -388.714 0 987000 -388.714 -388.714 -0.028488372 -0.025249328 -0.026905823 -0.033309966 -388.714 0 987100 -388.714 -388.714 -0.033664091 -0.043089971 0.0017028181 -0.059605122 -388.714 0 987200 -388.714 -388.714 -0.00015034575 -0.0001367393 -0.00012374751 -0.00019055043 -388.714 0 987300 -388.714 -388.714 -4.4508315e-06 -4.4233222e-06 8.744087e-07 -9.8035811e-06 -388.714 0 987400 -388.714 -388.714 -1.1718562e-06 -2.5889407e-06 -8.007882e-07 -1.2583966e-07 -388.714 0 987492 -388.714 -388.714 6.9948186e-09 -4.3181495e-09 1.9466679e-08 5.8359265e-09 -388.714 0 Loop time of 0.487355 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699076863 -388.714001045 -388.714001045 Force two-norm initial, final = 1.15911 3.94379e-11 Force max component initial, final = 0.98224 2.32168e-11 Final line search alpha, max atom move = 1 2.32168e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38552 | 0.38552 | 0.38552 | 0.0 | 79.10 Neigh | 0.03719 | 0.03719 | 0.03719 | 0.0 | 7.63 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 3.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04653 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987492 -388.79448 -388.79448 -372.69033 -324.9693 -164.76907 -628.33263 -388.79448 0 987500 -388.80108 -388.80108 56.921579 64.816703 79.694824 26.25321 -388.80108 0 987600 -388.80556 -388.80556 3.4188978 -33.293373 47.732677 -4.182611 -388.80556 0 987700 -388.80576 -388.80576 0.55698338 0.44757268 0.71930854 0.50406892 -388.80576 0 987800 -388.80576 -388.80576 0.64793343 0.49611356 0.77171589 0.67597083 -388.80576 0 987900 -388.80576 -388.80576 0.29603831 0.52068209 0.18493192 0.18250091 -388.80576 0 988000 -388.80576 -388.80576 0.08680184 0.11495153 0.080005878 0.065448112 -388.80576 0 988100 -388.80576 -388.80576 0.017277235 -0.040350995 0.027441335 0.064741364 -388.80576 0 988200 -388.80576 -388.80576 0.00056285061 0.024082879 -0.0062258563 -0.016168471 -388.80576 0 988300 -388.80576 -388.80576 0.0010927686 0.0011400657 0.0010411036 0.0010971365 -388.80576 0 988400 -388.80576 -388.80576 3.6778329e-05 5.7979252e-05 3.4571054e-05 1.7784682e-05 -388.80576 0 988500 -388.80576 -388.80576 7.7518218e-06 -6.3916626e-05 0.00012016209 -3.2989994e-05 -388.80576 0 988600 -388.80576 -388.80576 -7.5109125e-08 -1.3081343e-07 -1.1248044e-07 1.7966494e-08 -388.80576 0 988700 -388.80576 -388.80576 -7.2782291e-10 7.1397536e-10 -2.6251052e-09 -2.723389e-10 -388.80576 0 988800 -388.80576 -388.80576 2.7316695e-09 1.1549794e-08 -1.0838352e-09 -2.2709505e-09 -388.80576 0 988852 -388.80576 -388.80576 1.1810776e-09 7.3960031e-10 1.4820482e-09 1.3215844e-09 -388.80576 0 Loop time of 0.747611 on 1 procs for 1360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794475741 -388.805763996 -388.805763996 Force two-norm initial, final = 0.904151 2.79991e-12 Force max component initial, final = 0.749404 1.76593e-12 Final line search alpha, max atom move = 1 1.76593e-12 Iterations, force evaluations = 1360 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62258 | 0.62258 | 0.62258 | 0.0 | 83.28 Neigh | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.08 Comm | 0.025535 | 0.025535 | 0.025535 | 0.0 | 3.42 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.13 Other | | 0.07529 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 77 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 : 988852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988852 -388.90174 -388.90174 -299.60555 -190.20444 -97.026102 -611.58612 -388.90174 0 988900 -388.9126 -388.9126 -29.086903 26.307989 -111.3289 -2.239795 -388.9126 0 989000 -388.91345 -388.91345 -7.1192104 8.8539103 -19.183263 -11.028278 -388.91345 0 989100 -388.91348 -388.91348 -1.4696975 -2.4209151 -1.8347668 -0.1534107 -388.91348 0 989200 -388.91349 -388.91349 -0.20619584 -0.23440835 -0.097758987 -0.28642019 -388.91349 0 989300 -388.91349 -388.91349 -0.00016068128 -0.0023912171 0.00153253 0.00037664322 -388.91349 0 989400 -388.91349 -388.91349 -0.00063146033 -0.00060640439 -0.00071222686 -0.00057574973 -388.91349 0 989474 -388.91349 -388.91349 -7.6460562e-05 3.4878843e-05 -0.00025936312 -4.8974106e-06 -388.91349 0 Loop time of 0.366447 on 1 procs for 622 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 = -388.901736857 -388.913486364 -388.913486364 Force two-norm initial, final = 0.814673 3.13207e-07 Force max component initial, final = 0.728764 3.08704e-07 Final line search alpha, max atom move = 1 3.08704e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29097 | 0.29097 | 0.29097 | 0.0 | 79.40 Neigh | 0.026787 | 0.026787 | 0.026787 | 0.0 | 7.31 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 3.56 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.12 Other | | 0.03516 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 Neighbor list builds = 91 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 : 989474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989474 -389.02533 -389.02533 -380.03398 -208.05926 -98.966363 -833.07632 -389.02533 0 989500 -389.0359 -389.0359 200.815 103.97581 145.15909 353.31011 -389.0359 0 989600 -389.0382 -389.0382 -2.7629894 -3.646687 -2.793131 -1.8491503 -389.0382 0 989700 -389.03823 -389.03823 -2.2268987 -6.76428 3.2250243 -3.1414404 -389.03823 0 989800 -389.03823 -389.03823 0.0074470562 -0.51102676 1.4813454 -0.94797749 -389.03823 0 989900 -389.03823 -389.03823 0.002127218 -0.016827951 -0.031021374 0.05423098 -389.03823 0 990000 -389.03823 -389.03823 0.045775147 0.084893392 0.017086016 0.035346034 -389.03823 0 990077 -389.03823 -389.03823 -0.0047882295 0.0058143283 -0.018893618 -0.0012853992 -389.03823 0 Loop time of 0.371136 on 1 procs for 603 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 = -389.025329717 -389.038233583 -389.038233583 Force two-norm initial, final = 1.07115 4.06313e-05 Force max component initial, final = 0.99173 2.24686e-05 Final line search alpha, max atom move = 1 2.24686e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28261 | 0.28261 | 0.28261 | 0.0 | 76.15 Neigh | 0.040593 | 0.040593 | 0.040593 | 0.0 | 10.94 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.69 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03374 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990077 -389.16563 -389.16563 -393.85776 -249.81128 -141.02626 -790.73573 -389.16563 0 990100 -389.17502 -389.17502 12.175121 114.65324 -82.893175 4.7653017 -389.17502 0 990200 -389.17618 -389.17618 -0.62706595 1.3734377 -2.495518 -0.75911755 -389.17618 0 990300 -389.17619 -389.17619 -0.34487994 -0.81569951 0.32683455 -0.54577485 -389.17619 0 990400 -389.17619 -389.17619 -0.30351666 0.050939444 -0.9311922 -0.030297219 -389.17619 0 990500 -389.17619 -389.17619 0.023334828 -0.0073887314 0.045859509 0.031533705 -389.17619 0 990600 -389.17619 -389.17619 0.042139945 0.049473786 0.041788451 0.035157599 -389.17619 0 990668 -389.17619 -389.17619 0.040087622 0.017911916 0.055865049 0.046485901 -389.17619 0 Loop time of 0.339638 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165634735 -389.17618919 -389.17618919 Force two-norm initial, final = 1.04915 8.9422e-05 Force max component initial, final = 0.940437 6.63952e-05 Final line search alpha, max atom move = 1 6.63952e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27551 | 0.27551 | 0.27551 | 0.0 | 81.12 Neigh | 0.019566 | 0.019566 | 0.019566 | 0.0 | 5.76 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 3.44 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.03239 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 990668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990668 -389.30562 -389.30562 -255.99171 -65.49978 -57.973895 -644.50145 -389.30562 0 990700 -389.31237 -389.31237 -5.69934 -5.5448164 -3.3178889 -8.2353146 -389.31237 0 990800 -389.31298 -389.31298 -4.2865043 -10.210695 2.2677112 -4.9165295 -389.31298 0 990900 -389.31299 -389.31299 -1.505907 -0.37312629 -1.2872694 -2.8573253 -389.31299 0 991000 -389.313 -389.313 -1.4587809 -0.82485064 -1.0521388 -2.4993532 -389.313 0 991100 -389.313 -389.313 -0.035789936 -0.084296554 -0.12368007 0.10060682 -389.313 0 991200 -389.313 -389.313 -0.17935457 -0.26036292 -0.14598464 -0.13171615 -389.313 0 991300 -389.313 -389.313 -0.15455494 -0.20325652 -0.10419987 -0.15620843 -389.313 0 991400 -389.313 -389.313 0.00068546178 0.007007621 -0.0037109492 -0.0012402865 -389.313 0 991500 -389.313 -389.313 -7.2386389e-05 -8.7134838e-05 -0.00011345958 -1.6564748e-05 -389.313 0 991600 -389.313 -389.313 5.6640196e-05 6.5972138e-05 4.8389565e-05 5.5558884e-05 -389.313 0 991700 -389.313 -389.313 2.6952853e-06 2.5765774e-06 3.3926077e-06 2.1166709e-06 -389.313 0 991718 -389.313 -389.313 -9.887975e-07 -1.0862232e-06 -9.2128883e-07 -9.5888045e-07 -389.313 0 Loop time of 0.603995 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305616853 -389.31299727 -389.31299727 Force two-norm initial, final = 0.822954 2.07351e-09 Force max component initial, final = 0.765962 1.29001e-09 Final line search alpha, max atom move = 1 1.29001e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48979 | 0.48979 | 0.48979 | 0.0 | 81.09 Neigh | 0.035003 | 0.035003 | 0.035003 | 0.0 | 5.80 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 3.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.13 Other | | 0.05739 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991718 -389.43135 -389.43135 -141.28272 74.402855 -6.1391554 -492.11187 -389.43135 0 991800 -389.43631 -389.43631 0.2410454 0.30181654 0.44645474 -0.025135087 -389.43631 0 991900 -389.43634 -389.43634 1.880384 -1.5408055 3.6446413 3.5373163 -389.43634 0 992000 -389.43635 -389.43635 1.7238455 2.1630891 -0.20627618 3.2147236 -389.43635 0 992100 -389.43635 -389.43635 0.28174531 0.066713449 0.72023698 0.058285488 -389.43635 0 992200 -389.43635 -389.43635 0.61794857 1.3539495 -0.017680368 0.51757655 -389.43635 0 992300 -389.43635 -389.43635 0.16570968 0.46396496 -0.10723284 0.14039692 -389.43635 0 992400 -389.43635 -389.43635 0.098629196 0.013419143 0.16021366 0.12225478 -389.43635 0 992500 -389.43635 -389.43635 0.0076705473 0.0092129085 0.0068084384 0.0069902951 -389.43635 0 992600 -389.43635 -389.43635 0.00012350194 0.0004867703 -4.4566218e-05 -7.1698276e-05 -389.43635 0 992700 -389.43635 -389.43635 2.4919078e-07 4.5508388e-07 -7.9276638e-07 1.0852548e-06 -389.43635 0 992800 -389.43635 -389.43635 -6.6951914e-08 -1.7664709e-07 -2.1854325e-08 -2.3543297e-09 -389.43635 0 992881 -389.43635 -389.43635 -2.9764874e-10 -2.9065425e-09 5.3919026e-10 1.4744061e-09 -389.43635 0 Loop time of 0.657747 on 1 procs for 1163 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431353531 -389.43634746 -389.43634746 Force two-norm initial, final = 0.636318 1.19271e-11 Force max component initial, final = 0.584582 3.61067e-12 Final line search alpha, max atom move = 1 3.61067e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54429 | 0.54429 | 0.54429 | 0.0 | 82.75 Neigh | 0.026295 | 0.026295 | 0.026295 | 0.0 | 4.00 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 3.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.13 Other | | 0.06389 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992881 -389.53343 -389.53343 -106.32371 96.363559 13.669388 -429.00409 -389.53343 0 992900 -389.5362 -389.5362 128.92052 69.034761 152.3772 165.3496 -389.5362 0 993000 -389.53639 -389.53639 -2.654517 -4.3499589 -1.3373955 -2.2761964 -389.53639 0 993100 -389.5364 -389.5364 0.26628914 0.035592556 0.41058296 0.35269191 -389.5364 0 993200 -389.5364 -389.5364 0.54398404 0.48049819 0.33469535 0.81675858 -389.5364 0 993300 -389.5364 -389.5364 0.22009881 0.095229938 0.27044712 0.29461936 -389.5364 0 993400 -389.5364 -389.5364 0.0074058667 -0.0059908329 0.024209367 0.0039990664 -389.5364 0 993500 -389.5364 -389.5364 0.015451438 0.004840552 0.023414283 0.01809948 -389.5364 0 993600 -389.5364 -389.5364 0.00060557156 -0.013942666 0.0021241379 0.013635243 -389.5364 0 993606 -389.5364 -389.5364 0.00014685088 0.0095920952 0.0011383599 -0.010289902 -389.5364 0 Loop time of 0.413148 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533433162 -389.536401961 -389.536401961 Force two-norm initial, final = 0.55419 1.68285e-05 Force max component initial, final = 0.509468 1.22238e-05 Final line search alpha, max atom move = 1 1.22238e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33763 | 0.33763 | 0.33763 | 0.0 | 81.72 Neigh | 0.021193 | 0.021193 | 0.021193 | 0.0 | 5.13 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 3.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.13 Other | | 0.03957 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 74 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 : 993606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993606 -389.60395 -389.60395 -113.9805 26.732558 31.133308 -399.80736 -389.60395 0 993700 -389.60571 -389.60571 0.85652748 3.7980924 7.9898662 -9.2183761 -389.60571 0 993800 -389.60574 -389.60574 -0.016787507 1.2929873 -0.07713352 -1.2662163 -389.60574 0 993900 -389.60574 -389.60574 -0.021104179 -0.11256715 0.27900435 -0.22974973 -389.60574 0 994000 -389.60574 -389.60574 -0.0010668959 -0.001042139 -0.0011576055 -0.0010009431 -389.60574 0 994100 -389.60574 -389.60574 8.8913556e-07 5.9143932e-06 -1.2423442e-05 9.176455e-06 -389.60574 0 994200 -389.60574 -389.60574 -8.0747288e-07 -7.4180091e-07 -7.3913408e-07 -9.4148365e-07 -389.60574 0 994300 -389.60574 -389.60574 -2.4478702e-09 -1.0765776e-08 6.8984888e-09 -3.4763233e-09 -389.60574 0 994370 -389.60574 -389.60574 5.8909196e-09 7.8210904e-09 5.1583896e-09 4.6932788e-09 -389.60574 0 Loop time of 0.437311 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603945315 -389.605735631 -389.605735631 Force two-norm initial, final = 0.493115 1.2678e-11 Force max component initial, final = 0.474723 9.28327e-12 Final line search alpha, max atom move = 1 9.28327e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 81.45 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 5.38 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 3.44 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.13 Other | | 0.04191 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 994370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994370 -389.64387 -389.64387 -65.871558 -41.749499 40.554802 -196.41998 -389.64387 0 994400 -389.64422 -389.64422 13.161927 7.3772675 -7.0756536 39.184168 -389.64422 0 994500 -389.64425 -389.64425 -4.052998 -2.2655822 -6.2826947 -3.6107172 -389.64425 0 994600 -389.64425 -389.64425 -0.89007352 -1.838795 1.1483759 -1.9798014 -389.64425 0 994700 -389.64426 -389.64426 1.9518816 2.0054519 1.0854578 2.764735 -389.64426 0 994800 -389.64426 -389.64426 -0.16101655 -0.21699339 -0.12575394 -0.14030232 -389.64426 0 994900 -389.64426 -389.64426 0.00440738 -0.046968917 -0.018513454 0.07870451 -389.64426 0 995000 -389.64426 -389.64426 0.0100858 0.010711378 0.010984128 0.0085618939 -389.64426 0 995049 -389.64426 -389.64426 -0.0047196457 -0.0067219718 -0.00058654397 -0.0068504212 -389.64426 0 Loop time of 0.385184 on 1 procs for 679 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 = -389.643868527 -389.644258733 -389.644258733 Force two-norm initial, final = 0.249227 1.32789e-05 Force max component initial, final = 0.233188 8.13378e-06 Final line search alpha, max atom move = 1 8.13378e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31694 | 0.31694 | 0.31694 | 0.0 | 82.28 Neigh | 0.016601 | 0.016601 | 0.016601 | 0.0 | 4.31 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 3.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.13 Other | | 0.03783 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 56 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 : 995049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995049 -389.65701 -389.65701 -16.01084 -54.025952 56.958551 -50.96512 -389.65701 0 995100 -389.65703 -389.65703 1.9184186 1.6212943 1.1607296 2.9732319 -389.65703 0 995200 -389.65703 -389.65703 0.9308509 1.2611527 2.2972868 -0.76588677 -389.65703 0 995300 -389.65703 -389.65703 0.43413447 0.52005367 0.79233915 -0.0099894067 -389.65703 0 995400 -389.65703 -389.65703 0.53836463 0.70561448 0.17253848 0.73694093 -389.65703 0 995500 -389.65703 -389.65703 0.0026751153 0.0079971764 0.0015920909 -0.0015639213 -389.65703 0 995600 -389.65703 -389.65703 -6.8127511e-07 1.3380813e-05 -2.7494192e-05 1.2069554e-05 -389.65703 0 995700 -389.65703 -389.65703 2.0238768e-06 1.51699e-06 2.353188e-06 2.2014523e-06 -389.65703 0 995765 -389.65703 -389.65703 2.7257355e-08 -1.0223704e-07 1.0581342e-07 7.8195683e-08 -389.65703 0 Loop time of 0.38944 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657007062 -389.657034348 -389.657034348 Force two-norm initial, final = 0.111777 2.01781e-10 Force max component initial, final = 0.0676147 1.25595e-10 Final line search alpha, max atom move = 1 1.25595e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33376 | 0.33376 | 0.33376 | 0.0 | 85.70 Neigh | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.62 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 3.30 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.13 Other | | 0.03985 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 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 : 995765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995765 -389.64887 -389.64887 7.7480619 -74.437092 67.078312 30.602965 -389.64887 0 995800 -389.64888 -389.64888 -0.13490768 0.24564779 0.13842091 -0.78879174 -389.64888 0 995900 -389.64888 -389.64888 -0.33911409 -0.35547764 -0.86140995 0.19954531 -389.64888 0 996000 -389.64888 -389.64888 -0.11179941 -0.3420806 0.13448964 -0.12780725 -389.64888 0 996100 -389.64888 -389.64888 0.16397012 0.10575249 0.27200032 0.11415757 -389.64888 0 996200 -389.64888 -389.64888 0.023239719 0.023563368 0.015699057 0.030456732 -389.64888 0 996210 -389.64888 -389.64888 -0.0017440276 -0.0019210264 -0.0018276868 -0.0014833695 -389.64888 0 Loop time of 0.243007 on 1 procs for 445 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 = -389.648867343 -389.648883164 -389.648883164 Force two-norm initial, final = 0.124544 4.70751e-06 Force max component initial, final = 0.0883614 2.28066e-06 Final line search alpha, max atom move = 1 2.28066e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20915 | 0.20915 | 0.20915 | 0.0 | 86.07 Neigh | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.24 Comm | 0.0078566 | 0.0078566 | 0.0078566 | 0.0 | 3.23 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.13 Other | | 0.02502 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 996210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996210 -389.6267 -389.6267 15.899429 -102.93601 66.559022 84.075271 -389.6267 0 996300 -389.62677 -389.62677 -2.4832389 -1.1630802 -3.4068169 -2.8798197 -389.62677 0 996400 -389.62677 -389.62677 -0.20361566 -0.30861262 -0.048689738 -0.25354463 -389.62677 0 996500 -389.62677 -389.62677 -0.21938753 -0.17615771 -0.55696818 0.074963304 -389.62677 0 996600 -389.62677 -389.62677 -0.037431475 -0.19423778 0.0049167482 0.077026611 -389.62677 0 996700 -389.62677 -389.62677 -0.00059110707 -0.00029046677 -0.00074170161 -0.00074115285 -389.62677 0 996755 -389.62677 -389.62677 2.0830706e-05 2.3638988e-07 -4.4443474e-05 0.0001066992 -389.62677 0 Loop time of 0.301635 on 1 procs for 545 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 = -389.626703957 -389.62676726 -389.62676726 Force two-norm initial, final = 0.177206 1.752e-07 Force max component initial, final = 0.122193 1.2665e-07 Final line search alpha, max atom move = 1 1.2665e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25463 | 0.25463 | 0.25463 | 0.0 | 84.42 Neigh | 0.0069423 | 0.0069423 | 0.0069423 | 0.0 | 2.30 Comm | 0.0098958 | 0.0098958 | 0.0098958 | 0.0 | 3.28 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.13 Other | | 0.02973 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 996755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996755 -389.59715 -389.59715 -14.464857 -187.5993 43.42783 100.7769 -389.59715 0 996800 -389.59724 -389.59724 -2.3714224 -1.8104309 -2.0191928 -3.2846435 -389.59724 0 996900 -389.59724 -389.59724 0.34041729 0.45590195 0.28335946 0.28199045 -389.59724 0 997000 -389.59724 -389.59724 0.10953082 0.11202627 0.21103733 0.0055288819 -389.59724 0 997100 -389.59724 -389.59724 0.095207252 0.24357552 0.22280705 -0.18076082 -389.59724 0 997178 -389.59724 -389.59724 0.0060983001 0.00091586666 0.007647362 0.0097316716 -389.59724 0 Loop time of 0.235466 on 1 procs for 423 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 = -389.597152345 -389.597242658 -389.597242658 Force two-norm initial, final = 0.258436 1.74004e-05 Force max component initial, final = 0.222699 1.15505e-05 Final line search alpha, max atom move = 1 1.15505e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19732 | 0.19732 | 0.19732 | 0.0 | 83.80 Neigh | 0.0069199 | 0.0069199 | 0.0069199 | 0.0 | 2.94 Comm | 0.0078351 | 0.0078351 | 0.0078351 | 0.0 | 3.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.14 Other | | 0.02303 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 997178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997178 -389.56508 -389.56508 -38.448794 -240.30019 7.8354226 117.11839 -389.56508 0 997200 -389.56518 -389.56518 4.4735042 3.4134329 6.6233688 3.3837109 -389.56518 0 997300 -389.5652 -389.5652 -1.6185904 1.473243 -2.8279172 -3.501097 -389.5652 0 997400 -389.5652 -389.5652 -0.93249216 -2.1663983 0.13555039 -0.76662853 -389.5652 0 997500 -389.5652 -389.5652 -0.90493295 0.14987642 -1.6507566 -1.2139187 -389.5652 0 997597 -389.5652 -389.5652 0.0014510033 -0.0066766177 0.0010387391 0.0099908884 -389.5652 0 Loop time of 0.232908 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 = -389.56508206 -389.565198981 -389.565198981 Force two-norm initial, final = 0.317831 4.03512e-05 Force max component initial, final = 0.285258 1.18572e-05 Final line search alpha, max atom move = 1 1.18572e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19558 | 0.19558 | 0.19558 | 0.0 | 83.97 Neigh | 0.0063345 | 0.0063345 | 0.0063345 | 0.0 | 2.72 Comm | 0.0077164 | 0.0077164 | 0.0077164 | 0.0 | 3.31 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.14 Other | | 0.02291 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 997597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997597 -389.5322 -389.5322 -32.906695 -208.40177 -34.514135 144.19582 -389.5322 0 997600 -389.53225 -389.53225 -2.2318761 7.1794065 -2.5926787 -11.282356 -389.53225 0 997700 -389.53233 -389.53233 -3.313748 0.3157263 -6.6374823 -3.6194879 -389.53233 0 997800 -389.53234 -389.53234 -0.50224444 -0.87434954 -0.17641476 -0.45596902 -389.53234 0 997900 -389.53234 -389.53234 0.16061751 0.20090554 0.065607211 0.21533978 -389.53234 0 998000 -389.53234 -389.53234 -0.063317463 -0.063035708 -0.095942155 -0.030974525 -389.53234 0 998100 -389.53234 -389.53234 -0.010388226 -0.0068852108 -0.016479803 -0.007799664 -389.53234 0 998200 -389.53234 -389.53234 -0.00011870672 -8.0075543e-05 -0.00014570711 -0.00013033751 -389.53234 0 998300 -389.53234 -389.53234 -1.0356876e-06 7.7567298e-05 -0.00019405068 0.00011337632 -389.53234 0 998400 -389.53234 -389.53234 1.1603915e-07 5.4025406e-07 -1.8916001e-07 -2.9765871e-09 -389.53234 0 998500 -389.53234 -389.53234 -1.1406248e-07 -1.0201653e-07 -1.3872163e-07 -1.014493e-07 -389.53234 0 998540 -389.53234 -389.53234 1.6418499e-08 3.6382744e-09 2.369355e-08 2.1923674e-08 -389.53234 0 Loop time of 0.51512 on 1 procs for 943 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 = -389.532195177 -389.532335682 -389.532335682 Force two-norm initial, final = 0.304164 3.94869e-11 Force max component initial, final = 0.247382 2.81252e-11 Final line search alpha, max atom move = 1 2.81252e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44115 | 0.44115 | 0.44115 | 0.0 | 85.64 Neigh | 0.0046773 | 0.0046773 | 0.0046773 | 0.0 | 0.91 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 3.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.14 Other | | 0.05179 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 998540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998540 -389.50141 -389.50141 22.617096 -48.626325 -59.086176 175.56379 -389.50141 0 998600 -389.50157 -389.50157 -0.68752208 -1.3798009 -1.5053105 0.82254509 -389.50157 0 998700 -389.50158 -389.50158 0.0016795556 -0.11794154 0.10366246 0.019317739 -389.50158 0 998800 -389.50158 -389.50158 0.028904057 0.0037009093 0.054419714 0.028591548 -389.50158 0 998900 -389.50158 -389.50158 6.0017323e-05 -0.001029 0.0012759907 -6.6938717e-05 -389.50158 0 999000 -389.50158 -389.50158 -4.8314992e-07 -3.2667792e-07 -8.6828727e-07 -2.5448455e-07 -389.50158 0 999100 -389.50158 -389.50158 3.2042942e-08 -8.2204886e-09 8.4410493e-08 1.9938824e-08 -389.50158 0 999114 -389.50158 -389.50158 6.2275702e-09 2.9570024e-09 1.0163137e-08 5.5625708e-09 -389.50158 0 Loop time of 0.321923 on 1 procs for 574 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 = -389.501405684 -389.501575585 -389.501575585 Force two-norm initial, final = 0.228663 1.76243e-11 Force max component initial, final = 0.208395 1.20658e-11 Final line search alpha, max atom move = 1 1.20658e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26789 | 0.26789 | 0.26789 | 0.0 | 83.21 Neigh | 0.011495 | 0.011495 | 0.011495 | 0.0 | 3.57 Comm | 0.010732 | 0.010732 | 0.010732 | 0.0 | 3.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.13 Other | | 0.03133 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 999114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999114 -389.47822 -389.47822 113.31831 196.70622 -44.427623 187.67634 -389.47822 0 999200 -389.47849 -389.47849 9.8677117 7.2861443 13.345377 8.9716137 -389.47849 0 999300 -389.47849 -389.47849 0.12849357 0.16820087 0.076689392 0.14059043 -389.47849 0 999400 -389.47849 -389.47849 0.57112405 0.67367836 -0.039011552 1.0787054 -389.47849 0 999500 -389.47849 -389.47849 -0.33517168 -0.6369717 -0.27150442 -0.097038934 -389.47849 0 999600 -389.47849 -389.47849 0.042188319 0.056321887 0.052740595 0.017502473 -389.47849 0 999700 -389.47849 -389.47849 -7.2924149e-05 0.0022256791 -0.00077777456 -0.001666677 -389.47849 0 999800 -389.47849 -389.47849 -1.5060193e-05 -1.0846662e-05 -4.1535245e-05 7.2013265e-06 -389.47849 0 999873 -389.47849 -389.47849 1.2225577e-05 1.1877168e-05 1.257755e-05 1.2222013e-05 -389.47849 0 Loop time of 0.420991 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478220946 -389.478494071 -389.478494071 Force two-norm initial, final = 0.32871 2.70667e-08 Force max component initial, final = 0.2335 1.49361e-08 Final line search alpha, max atom move = 1 1.49361e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 84.64 Neigh | 0.0078013 | 0.0078013 | 0.0078013 | 0.0 | 1.85 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.29 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.14 Other | | 0.04238 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 999873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999873 -389.46335 -389.46335 19.738827 -3.6557366 -42.034164 104.90638 -389.46335 0 999900 -389.46341 -389.46341 -0.68361628 -4.8369393 -1.8587774 4.6448679 -389.46341 0 1000000 -389.46342 -389.46342 1.5631225 3.206524 0.64534687 0.83749651 -389.46342 0 1000100 -389.46342 -389.46342 1.2761526 1.3942857 0.70498784 1.7291843 -389.46342 0 1000200 -389.46342 -389.46342 0.95745535 0.21478571 0.78636925 1.8712111 -389.46342 0 1000300 -389.46342 -389.46342 0.13175981 0.10710382 0.18490086 0.10327474 -389.46342 0 1000400 -389.46342 -389.46342 0.050649746 0.06918114 -0.092291487 0.17505959 -389.46342 0 1000500 -389.46342 -389.46342 0.040460809 0.059576453 0.054138119 0.0076678556 -389.46342 0 1000600 -389.46342 -389.46342 -0.014115637 -0.015178049 -0.01713077 -0.010038094 -389.46342 0 1000700 -389.46342 -389.46342 9.8263381e-06 -0.00091694415 0.00083025535 0.00011616781 -389.46342 0 1000800 -389.46342 -389.46342 1.9317675e-05 2.0836858e-05 1.4551896e-05 2.2564272e-05 -389.46342 0 1000900 -389.46342 -389.46342 9.5712467e-10 4.4738131e-09 9.3293634e-09 -1.0931802e-08 -389.46342 0 1000954 -389.46342 -389.46342 -1.5488922e-08 -1.6286805e-08 -1.2724602e-08 -1.7455359e-08 -389.46342 0 Loop time of 0.595451 on 1 procs for 1081 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463353318 -389.463422981 -389.463422981 Force two-norm initial, final = 0.134908 3.2296e-11 Force max component initial, final = 0.12455 2.07216e-11 Final line search alpha, max atom move = 1 2.07216e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50494 | 0.50494 | 0.50494 | 0.0 | 84.80 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 1.72 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.05972 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 1000954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000954 -389.4477 -389.4477 47.189375 29.029393 -7.7191041 120.25784 -389.4477 0 1001000 -389.44778 -389.44778 -3.2595951 -5.3525445 -1.95131 -2.4749309 -389.44778 0 1001100 -389.44778 -389.44778 -1.9377182 -3.8494788 -1.7654832 -0.19819266 -389.44778 0 1001200 -389.44778 -389.44778 -1.7680218 -2.7700319 -1.0890283 -1.4450052 -389.44778 0 1001300 -389.44778 -389.44778 -1.0613389 -1.4169808 -1.3795093 -0.38752664 -389.44778 0 1001400 -389.44779 -389.44779 0.067157979 0.55767543 -0.26554668 -0.090654812 -389.44779 0 1001500 -389.44779 -389.44779 5.215686e-05 -0.0015846499 0.0038964664 -0.0021553459 -389.44779 0 1001600 -389.44779 -389.44779 7.9528443e-06 2.6517801e-05 -1.3749459e-06 -1.2843223e-06 -389.44779 0 1001700 -389.44779 -389.44779 2.3890333e-08 -2.9660494e-08 2.4526221e-07 -1.4393072e-07 -389.44779 0 1001800 -389.44779 -389.44779 -2.1580797e-08 -4.5863521e-08 2.6473271e-09 -2.1526198e-08 -389.44779 0 1001900 -389.44779 -389.44779 5.6366465e-11 3.5238038e-10 2.1390865e-10 -3.9718964e-10 -389.44779 0 1001945 -389.44779 -389.44779 -2.7091049e-09 -3.7732066e-09 -5.8051737e-10 -3.7735908e-09 -389.44779 0 Loop time of 0.536372 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447696299 -389.447786517 -389.447786517 Force two-norm initial, final = 0.148211 6.39957e-12 Force max component initial, final = 0.142782 4.48017e-12 Final line search alpha, max atom move = 1 4.48017e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45562 | 0.45562 | 0.45562 | 0.0 | 84.94 Neigh | 0.0070772 | 0.0070772 | 0.0070772 | 0.0 | 1.32 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 3.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.14 Other | | 0.05497 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1001945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001945 -389.43499 -389.43499 -39.872114 -193.10249 4.1235226 69.362627 -389.43499 0 1002000 -389.43504 -389.43504 1.8884207 2.4163406 2.4087626 0.84015879 -389.43504 0 1002100 -389.43504 -389.43504 0.52166251 -0.55787673 1.2604438 0.86242047 -389.43504 0 1002200 -389.43504 -389.43504 0.6850802 0.68502932 0.10339701 1.2668143 -389.43504 0 1002300 -389.43504 -389.43504 0.014764759 0.32024502 -0.30159328 0.025642539 -389.43504 0 1002400 -389.43505 -389.43505 -0.00060494321 -0.0026649808 0.0016268572 -0.00077670605 -389.43505 0 1002500 -389.43505 -389.43505 0.00068617404 0.0014033847 0.00029814165 0.00035699577 -389.43505 0 1002600 -389.43505 -389.43505 -1.9569549e-07 -1.3183909e-06 1.0519767e-06 -3.2067232e-07 -389.43505 0 1002700 -389.43505 -389.43505 -2.5302957e-08 -3.4582438e-08 -3.6929426e-08 -4.3970072e-09 -389.43505 0 1002772 -389.43505 -389.43505 7.9638082e-10 5.2877403e-09 6.8407682e-09 -9.739366e-09 -389.43505 0 Loop time of 0.443257 on 1 procs for 827 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 = -389.434987289 -389.435045173 -389.435045173 Force two-norm initial, final = 0.243867 1.94953e-11 Force max component initial, final = 0.229286 1.15622e-11 Final line search alpha, max atom move = 1 1.15622e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38029 | 0.38029 | 0.38029 | 0.0 | 85.79 Neigh | 0.0028119 | 0.0028119 | 0.0028119 | 0.0 | 0.63 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 3.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.15 Other | | 0.04495 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1002772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002772 -389.43295 -389.43295 7.2185541 -95.525347 37.235622 79.945386 -389.43295 0 1002800 -389.433 -389.433 -6.3850612 -2.9682572 -9.7649939 -6.4219324 -389.433 0 1002900 -389.43301 -389.43301 1.3145252 1.3929052 1.3994352 1.1512353 -389.43301 0 1003000 -389.43301 -389.43301 -0.0049378832 -0.031148375 0.0075946189 0.0087401065 -389.43301 0 1003100 -389.43301 -389.43301 -0.00097278441 -0.0058546801 0.007509925 -0.0045735982 -389.43301 0 1003200 -389.43301 -389.43301 -0.026611467 -0.024908087 -0.029965545 -0.024960769 -389.43301 0 1003300 -389.43301 -389.43301 7.5075746e-08 1.974869e-05 -3.4821003e-05 1.5297541e-05 -389.43301 0 1003400 -389.43301 -389.43301 -5.2846087e-08 -1.3977297e-07 -1.4560307e-07 1.2683778e-07 -389.43301 0 1003500 -389.43301 -389.43301 5.5867732e-07 1.1534409e-06 -4.6594467e-07 9.8853574e-07 -389.43301 0 1003600 -389.43301 -389.43301 1.1581313e-08 9.1724418e-09 1.1562767e-08 1.400873e-08 -389.43301 0 1003653 -389.43301 -389.43301 7.43407e-09 5.1557027e-09 5.0636991e-09 1.2082808e-08 -389.43301 0 Loop time of 0.476619 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43295043 -389.433009984 -389.433009984 Force two-norm initial, final = 0.154674 1.76695e-11 Force max component initial, final = 0.113421 1.43449e-11 Final line search alpha, max atom move = 1 1.43449e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40687 | 0.40687 | 0.40687 | 0.0 | 85.37 Neigh | 0.0051041 | 0.0051041 | 0.0051041 | 0.0 | 1.07 Comm | 0.015566 | 0.015566 | 0.015566 | 0.0 | 3.27 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.14 Other | | 0.04833 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1003653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003653 -389.43694 -389.43694 89.033175 103.94801 44.571436 118.58008 -389.43694 0 1003700 -389.43706 -389.43706 5.2965366 5.6541242 4.2152956 6.0201899 -389.43706 0 1003800 -389.43708 -389.43708 0.39980636 0.86037275 0.18122325 0.15782309 -389.43708 0 1003900 -389.43708 -389.43708 -0.012858992 -0.010065178 -0.027716768 -0.00079502982 -389.43708 0 1004000 -389.43708 -389.43708 0.0048607012 0.0084744646 0.0060310387 7.6600318e-05 -389.43708 0 1004100 -389.43708 -389.43708 3.6835656e-08 4.3793548e-08 -1.464459e-08 8.1358009e-08 -389.43708 0 1004200 -389.43708 -389.43708 -2.8613949e-08 8.3611067e-08 -1.3119515e-08 -1.563334e-07 -389.43708 0 1004266 -389.43708 -389.43708 -1.6894142e-08 -1.5125244e-08 -1.2216434e-08 -2.3340748e-08 -389.43708 0 Loop time of 0.345531 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436939404 -389.437084404 -389.437084404 Force two-norm initial, final = 0.195546 3.65587e-11 Force max component initial, final = 0.140801 2.77148e-11 Final line search alpha, max atom move = 1 2.77148e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 81.79 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 4.96 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 3.43 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.03343 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1004266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004266 -389.44349 -389.44349 148.49976 218.8218 25.261153 201.41631 -389.44349 0 1004300 -389.44383 -389.44383 -18.244157 34.759097 -86.839614 -2.6519541 -389.44383 0 1004400 -389.44398 -389.44398 -0.33115954 1.8132931 -0.90410473 -1.9026669 -389.44398 0 1004500 -389.44399 -389.44399 0.28605319 1.7085021 -0.51939337 -0.33094919 -389.44399 0 1004600 -389.44399 -389.44399 0.043943239 0.020680167 0.093486988 0.017662561 -389.44399 0 1004700 -389.44399 -389.44399 -0.00048745194 0.0010488124 0.0019720833 -0.0044832515 -389.44399 0 1004800 -389.44399 -389.44399 -3.3020838e-05 0.0015509234 -7.7460976e-05 -0.0015725249 -389.44399 0 1004900 -389.44399 -389.44399 1.5121984e-05 8.0216563e-05 2.0766374e-06 -3.6927249e-05 -389.44399 0 1005000 -389.44399 -389.44399 -2.7855289e-07 -2.0760131e-07 -3.7679188e-07 -2.5126548e-07 -389.44399 0 1005100 -389.44399 -389.44399 -5.8261622e-09 -3.9662685e-09 -5.0766685e-09 -8.4355497e-09 -389.44399 0 1005114 -389.44399 -389.44399 -9.8246474e-09 -8.7173217e-09 -1.2547618e-08 -8.2090024e-09 -389.44399 0 Loop time of 0.466674 on 1 procs for 848 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 = -389.443490099 -389.443987126 -389.443987126 Force two-norm initial, final = 0.35609 2.78869e-11 Force max component initial, final = 0.25987 1.49083e-11 Final line search alpha, max atom move = 1 1.49083e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39026 | 0.39026 | 0.39026 | 0.0 | 83.63 Neigh | 0.013821 | 0.013821 | 0.013821 | 0.0 | 2.96 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 3.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04627 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1005114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005114 -389.45262 -389.45262 153.20126 189.41792 5.092644 265.0932 -389.45262 0 1005200 -389.45331 -389.45331 28.124008 24.989468 33.153359 26.229197 -389.45331 0 1005300 -389.45333 -389.45333 -1.6981592 -3.52696 -0.087558679 -1.479959 -389.45333 0 1005400 -389.45333 -389.45333 -1.2085311 -0.49266958 -2.3922569 -0.74066691 -389.45333 0 1005500 -389.45333 -389.45333 -0.34285746 -0.2962763 -0.3564992 -0.3757969 -389.45333 0 1005600 -389.45333 -389.45333 -0.1168446 -0.076782449 -0.1621407 -0.11161065 -389.45333 0 1005700 -389.45333 -389.45333 -0.18837007 -0.021830936 -0.21370437 -0.3295749 -389.45333 0 1005800 -389.45333 -389.45333 -0.10591276 -0.20752708 -0.10225409 -0.0079571167 -389.45333 0 1005900 -389.45333 -389.45333 0.0042325401 0.0045410915 0.0042699884 0.0038865404 -389.45333 0 1005976 -389.45333 -389.45333 0.00086962717 0.00057054586 0.00096412566 0.00107421 -389.45333 0 Loop time of 0.472709 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452620766 -389.453329242 -389.453329242 Force two-norm initial, final = 0.388758 1.92417e-06 Force max component initial, final = 0.314915 1.27598e-06 Final line search alpha, max atom move = 1 1.27598e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39561 | 0.39561 | 0.39561 | 0.0 | 83.69 Neigh | 0.013248 | 0.013248 | 0.013248 | 0.0 | 2.80 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 3.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.13 Other | | 0.04722 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1005976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005976 -389.46237 -389.46237 155.1267 117.91738 9.058498 338.40423 -389.46237 0 1006000 -389.46303 -389.46303 -18.400203 -30.638975 -40.753191 16.191558 -389.46303 0 1006100 -389.46334 -389.46334 3.5387455 0.18276525 10.345945 0.087526032 -389.46334 0 1006200 -389.46335 -389.46335 -0.066838699 -0.061791277 -0.063782693 -0.074942128 -389.46335 0 1006300 -389.46335 -389.46335 -0.084039629 -0.075941702 -0.11197373 -0.064203451 -389.46335 0 1006400 -389.46335 -389.46335 -0.0073783997 -0.0064282139 -0.0090248627 -0.0066821225 -389.46335 0 1006500 -389.46335 -389.46335 -0.00076664437 0.0026935904 -0.0047928743 -0.00020064918 -389.46335 0 1006600 -389.46335 -389.46335 -0.00019089853 -0.00048204717 0.00017289447 -0.00026354289 -389.46335 0 1006700 -389.46335 -389.46335 -2.1932433e-06 -2.1463672e-06 -2.5162002e-06 -1.9171626e-06 -389.46335 0 1006800 -389.46335 -389.46335 -3.9084871e-08 -3.6709079e-08 -5.0835433e-08 -2.9710101e-08 -389.46335 0 1006900 -389.46335 -389.46335 -1.2096409e-08 -8.3477865e-09 1.0970415e-09 -2.9038481e-08 -389.46335 0 1006959 -389.46335 -389.46335 -1.8124536e-09 -4.5001632e-09 4.0256222e-09 -4.9628198e-09 -389.46335 0 Loop time of 0.552807 on 1 procs for 983 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 = -389.462366794 -389.463345848 -389.463345848 Force two-norm initial, final = 0.427861 9.48172e-12 Force max component initial, final = 0.402132 5.89619e-12 Final line search alpha, max atom move = 1 5.89619e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 81.71 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 4.80 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 3.47 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.13 Other | | 0.05454 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 90 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 : 1006959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006959 -389.47101 -389.47101 194.34141 88.024416 38.214606 456.78521 -389.47101 0 1007000 -389.47224 -389.47224 3.3313834 -7.4418673 -1.3339359 18.769953 -389.47224 0 1007100 -389.47236 -389.47236 -18.521016 -13.549037 -22.908018 -19.105993 -389.47236 0 1007200 -389.47239 -389.47239 -1.1562714 -0.83378586 -1.9446793 -0.69034915 -389.47239 0 1007300 -389.47239 -389.47239 0.22466501 0.20453189 0.24131589 0.22814725 -389.47239 0 1007400 -389.47239 -389.47239 0.0053801301 0.0032112675 0.0099180559 0.0030110669 -389.47239 0 1007500 -389.47239 -389.47239 3.034132e-06 4.083299e-06 5.3743764e-06 -3.5527959e-07 -389.47239 0 1007600 -389.47239 -389.47239 1.7379871e-06 3.2848401e-07 1.4749078e-06 3.4105695e-06 -389.47239 0 1007700 -389.47239 -389.47239 -4.3741559e-09 -8.1873543e-09 -1.8392473e-09 -3.0958661e-09 -389.47239 0 1007800 -389.47239 -389.47239 -3.0754895e-09 -2.2469535e-09 -3.8722236e-09 -3.1072914e-09 -389.47239 0 1007825 -389.47239 -389.47239 4.441186e-09 7.8472461e-09 2.4209829e-09 3.0553289e-09 -389.47239 0 Loop time of 0.493619 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471010789 -389.472391664 -389.472391664 Force two-norm initial, final = 0.557401 1.09343e-11 Force max component initial, final = 0.543004 9.33204e-12 Final line search alpha, max atom move = 1 9.33204e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39538 | 0.39538 | 0.39538 | 0.0 | 80.10 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 6.37 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.57 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04842 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007825 -389.47068 -389.47068 -14.706093 -39.283168 30.41927 -35.25438 -389.47068 0 1007900 -389.47069 -389.47069 -0.10880429 0.058222383 -0.80672882 0.42209357 -389.47069 0 1008000 -389.47069 -389.47069 -0.39666752 -0.21169273 -0.6950902 -0.28321964 -389.47069 0 1008100 -389.47069 -389.47069 0.039582559 0.20047235 -0.21994443 0.13821976 -389.47069 0 1008200 -389.47069 -389.47069 -0.29200551 -0.29139661 -0.36280288 -0.22181705 -389.47069 0 1008280 -389.47069 -389.47069 -0.00093742142 0.0031498897 0.00031532786 -0.0062774819 -389.47069 0 Loop time of 0.239182 on 1 procs for 455 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 = -389.470683742 -389.470692057 -389.470692057 Force two-norm initial, final = 0.0725498 1.12353e-05 Force max component initial, final = 0.0467132 7.46493e-06 Final line search alpha, max atom move = 1 7.46493e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20375 | 0.20375 | 0.20375 | 0.0 | 85.19 Neigh | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.73 Comm | 0.0080938 | 0.0080938 | 0.0080938 | 0.0 | 3.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.15 Other | | 0.02519 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 1008280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008280 -389.45353 -389.45353 -181.26781 -136.75814 13.950723 -420.99602 -389.45353 0 1008300 -389.45425 -389.45425 50.111467 30.168983 39.886838 80.278582 -389.45425 0 1008400 -389.45469 -389.45469 -2.2924122 6.6963855 -9.6102326 -3.9633895 -389.45469 0 1008500 -389.4547 -389.4547 -0.20609378 -0.3977043 -0.1002296 -0.12034744 -389.4547 0 1008600 -389.4547 -389.4547 -0.088751073 -0.073417084 -0.0071621059 -0.18567403 -389.4547 0 1008700 -389.4547 -389.4547 -0.0034798566 -0.010680962 0.00030365952 -6.2267468e-05 -389.4547 0 1008800 -389.4547 -389.4547 -0.00021391424 0.00028776649 -0.00029212448 -0.00063738472 -389.4547 0 1008900 -389.4547 -389.4547 -9.7246008e-07 4.2237347e-06 -1.7196639e-06 -5.421451e-06 -389.4547 0 1009000 -389.4547 -389.4547 -2.9362202e-09 1.0731519e-08 -1.1953861e-08 -7.5863183e-09 -389.4547 0 1009061 -389.4547 -389.4547 2.125813e-08 4.2907372e-08 -2.372968e-08 4.4596698e-08 -389.4547 0 Loop time of 0.428513 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45352725 -389.454700048 -389.454700048 Force two-norm initial, final = 0.528732 7.90727e-11 Force max component initial, final = 0.500613 5.30433e-11 Final line search alpha, max atom move = 1 5.30433e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35248 | 0.35248 | 0.35248 | 0.0 | 82.26 Neigh | 0.017712 | 0.017712 | 0.017712 | 0.0 | 4.13 Comm | 0.014804 | 0.014804 | 0.014804 | 0.0 | 3.45 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.13 Other | | 0.04286 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 63 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 : 1009061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009061 -389.42115 -389.42115 -125.52698 -134.96973 19.652157 -261.26336 -389.42115 0 1009100 -389.4215 -389.4215 -39.891124 -47.176354 -37.335052 -35.161966 -389.4215 0 1009200 -389.42161 -389.42161 -0.45371569 -1.5057185 0.10843745 0.036134031 -389.42161 0 1009300 -389.42162 -389.42162 0.083639411 0.15391702 0.079248397 0.017752814 -389.42162 0 1009400 -389.42162 -389.42162 0.44987206 0.41046122 0.54989204 0.38926292 -389.42162 0 1009500 -389.42162 -389.42162 0.024170017 0.019550613 0.032104983 0.020854456 -389.42162 0 1009596 -389.42162 -389.42162 0.00036402478 0.00034270764 0.00038972119 0.0003596455 -389.42162 0 Loop time of 0.303901 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421153947 -389.421615827 -389.421615827 Force two-norm initial, final = 0.352355 7.8413e-07 Force max component initial, final = 0.310561 4.63079e-07 Final line search alpha, max atom move = 1 4.63079e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24116 | 0.24116 | 0.24116 | 0.0 | 79.35 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 7.26 Comm | 0.010961 | 0.010961 | 0.010961 | 0.0 | 3.61 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Other | | 0.02929 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009596 -389.36358 -389.36358 -8.2401122 -101.54555 21.16577 55.659446 -389.36358 0 1009600 -389.36414 -389.36414 -35.947301 108.87209 -120.0285 -96.68549 -389.36414 0 1009700 -389.36424 -389.36424 0.064665474 0.059626283 0.032420706 0.10194943 -389.36424 0 1009800 -389.36424 -389.36424 0.13747103 0.095470471 0.095408191 0.22153442 -389.36424 0 1009900 -389.36424 -389.36424 0.038558491 0.055050873 0.033047108 0.027577492 -389.36424 0 1010000 -389.36424 -389.36424 -0.00017948682 0.0015956039 -0.00030104206 -0.0018330223 -389.36424 0 1010100 -389.36424 -389.36424 -4.8029451e-05 -3.3244485e-05 -0.00019748774 8.6643874e-05 -389.36424 0 1010200 -389.36424 -389.36424 0.00010005895 9.5850703e-05 0.00011144812 9.2878018e-05 -389.36424 0 1010300 -389.36424 -389.36424 7.5490255e-10 7.8150706e-08 1.4294193e-08 -9.0180191e-08 -389.36424 0 1010371 -389.36424 -389.36424 2.6464956e-09 3.8834801e-09 4.2907988e-09 -2.347921e-10 -389.36424 0 Loop time of 0.411521 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 = -389.363583533 -389.36423824 -389.36423824 Force two-norm initial, final = 0.170482 3.10733e-11 Force max component initial, final = 0.120677 6.5617e-12 Final line search alpha, max atom move = 1 6.5617e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34879 | 0.34879 | 0.34879 | 0.0 | 84.76 Neigh | 0.0060897 | 0.0060897 | 0.0060897 | 0.0 | 1.48 Comm | 0.01379 | 0.01379 | 0.01379 | 0.0 | 3.35 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.14 Other | | 0.0422 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1010371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010371 -389.2793 -389.2793 113.62606 -19.776087 16.073419 344.58083 -389.2793 0 1010400 -389.28176 -389.28176 3.9161132 -14.750632 -2.4188502 28.917821 -389.28176 0 1010500 -389.28184 -389.28184 0.2050031 0.25873959 0.06917495 0.28709476 -389.28184 0 1010600 -389.28184 -389.28184 0.56726769 0.86090372 1.0591929 -0.21829353 -389.28184 0 1010700 -389.28184 -389.28184 0.30062067 0.018507239 0.50682556 0.3765292 -389.28184 0 1010800 -389.28184 -389.28184 0.11923365 0.019639347 0.3901299 -0.052068292 -389.28184 0 1010900 -389.28184 -389.28184 0.01668077 0.022954657 0.0061438749 0.02094378 -389.28184 0 1011000 -389.28184 -389.28184 0.022354161 -0.035919792 0.072999882 0.029982393 -389.28184 0 1011100 -389.28184 -389.28184 -0.0018021908 0.0060726851 -0.0071056583 -0.004373599 -389.28184 0 1011187 -389.28184 -389.28184 -6.1837011e-06 -3.8189007e-05 -6.7187176e-06 2.6356622e-05 -389.28184 0 Loop time of 0.446118 on 1 procs for 816 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 = -389.279298209 -389.281842168 -389.281842168 Force two-norm initial, final = 0.451618 1.17679e-07 Force max component initial, final = 0.40951 4.54005e-08 Final line search alpha, max atom move = 1 4.54005e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37053 | 0.37053 | 0.37053 | 0.0 | 83.06 Neigh | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.25 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.14 Other | | 0.04503 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1011187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011187 -389.17499 -389.17499 216.7424 74.970253 28.607025 546.64993 -389.17499 0 1011200 -389.17921 -389.17921 -31.316004 -28.749017 -28.129474 -37.069521 -389.17921 0 1011300 -389.17972 -389.17972 -0.16614152 0.46549795 -1.4915479 0.52762542 -389.17972 0 1011400 -389.17972 -389.17972 -0.045867348 -0.058825616 -0.05353593 -0.0252405 -389.17972 0 1011500 -389.17972 -389.17972 0.0018862943 0.025236374 0.036808867 -0.056386358 -389.17972 0 1011600 -389.17972 -389.17972 -0.0017070893 -0.0015213116 -0.0013684067 -0.0022315497 -389.17972 0 1011670 -389.17972 -389.17972 5.8566502e-06 -1.1037462e-05 3.1647141e-06 2.5442699e-05 -389.17972 0 Loop time of 0.26686 on 1 procs for 483 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 = -389.174985234 -389.179723713 -389.179723713 Force two-norm initial, final = 0.70475 2.61279e-07 Force max component initial, final = 0.649753 6.84246e-08 Final line search alpha, max atom move = 1 6.84246e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21732 | 0.21732 | 0.21732 | 0.0 | 81.44 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 5.02 Comm | 0.0094461 | 0.0094461 | 0.0094461 | 0.0 | 3.54 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.13 Other | | 0.0263 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 1011670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011670 -389.06063 -389.06063 353.40143 228.00926 92.2634 739.93161 -389.06063 0 1011700 -389.06768 -389.06768 -19.49774 -10.246884 0.37728844 -48.623623 -389.06768 0 1011800 -389.06798 -389.06798 0.90985749 -1.8127105 1.7977871 2.7444959 -389.06798 0 1011900 -389.06798 -389.06798 0.49928642 -0.42716007 0.93473256 0.99028675 -389.06798 0 1012000 -389.06798 -389.06798 1.2511911 0.64388089 1.0470695 2.0626228 -389.06798 0 1012100 -389.06798 -389.06798 0.30235709 0.084493657 1.1205981 -0.2980205 -389.06798 0 1012200 -389.06798 -389.06798 -0.00024395906 0.026034949 0.025921734 -0.052688561 -389.06798 0 1012300 -389.06798 -389.06798 -0.00021846836 -0.0037918157 0.0072462218 -0.0041098112 -389.06798 0 1012400 -389.06798 -389.06798 9.1721922e-07 3.9509296e-06 -1.7888387e-06 5.8956684e-07 -389.06798 0 1012500 -389.06798 -389.06798 1.3289665e-08 4.1700518e-08 -2.0910531e-07 2.0727379e-07 -389.06798 0 1012521 -389.06798 -389.06798 1.96097e-09 -4.5028547e-10 5.1171178e-09 1.2160778e-09 -389.06798 0 Loop time of 0.471764 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060632367 -389.067982673 -389.067982673 Force two-norm initial, final = 0.9785 1.15324e-11 Force max component initial, final = 0.879741 6.08644e-12 Final line search alpha, max atom move = 1 6.08644e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38346 | 0.38346 | 0.38346 | 0.0 | 81.28 Neigh | 0.023587 | 0.023587 | 0.023587 | 0.0 | 5.00 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.55 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04724 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14361 Ave neighs/atom = 123.802 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 : 1012521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012521 -388.94805 -388.94805 485.00747 397.39857 170.03548 887.58835 -388.94805 0 1012600 -388.95777 -388.95777 17.098577 -5.9531086 21.861557 35.387284 -388.95777 0 1012700 -388.95791 -388.95791 -2.6531198 -1.7301292 -3.4618221 -2.7674081 -388.95791 0 1012800 -388.95791 -388.95791 -1.6080033 -1.5060654 -2.4931866 -0.82475791 -388.95791 0 1012900 -388.95791 -388.95791 0.0027625035 0.0123637 -0.0024442287 -0.0016319614 -388.95791 0 1013000 -388.95791 -388.95791 -2.6979022e-05 -9.3902377e-05 -0.00021256842 0.00022553373 -388.95791 0 1013100 -388.95791 -388.95791 3.2902649e-07 -2.9772923e-05 3.6593935e-05 -5.8339328e-06 -388.95791 0 1013200 -388.95791 -388.95791 1.4866821e-08 -1.1114798e-08 -4.8001892e-09 6.0515449e-08 -388.95791 0 1013228 -388.95791 -388.95791 4.843021e-09 -2.4019535e-08 5.389291e-08 -1.5344312e-08 -388.95791 0 Loop time of 0.412373 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948052368 -388.957906847 -388.957906847 Force two-norm initial, final = 1.22585 1.39818e-10 Force max component initial, final = 1.0558 6.41441e-11 Final line search alpha, max atom move = 1 6.41441e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31917 | 0.31917 | 0.31917 | 0.0 | 77.40 Neigh | 0.037643 | 0.037643 | 0.037643 | 0.0 | 9.13 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.75 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.03952 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013228 -388.84226 -388.84226 368.41414 204.62038 65.411601 835.21045 -388.84226 0 1013300 -388.851 -388.851 -0.68997669 5.9751003 -4.7350836 -3.3099468 -388.851 0 1013400 -388.85117 -388.85117 0.41583026 0.42473325 0.4892336 0.33352393 -388.85117 0 1013500 -388.85117 -388.85117 0.13536219 0.12796342 0.15692034 0.12120282 -388.85117 0 1013600 -388.85117 -388.85117 -0.00062656874 -0.00017386448 0.00024601833 -0.0019518601 -388.85117 0 1013700 -388.85117 -388.85117 -0.001312168 -0.0014533621 -0.0012294098 -0.0012537321 -388.85117 0 1013800 -388.85117 -388.85117 0.00010971009 0.00013935822 5.0374459e-05 0.00013939758 -388.85117 0 1013900 -388.85117 -388.85117 7.340357e-08 -2.2679171e-06 3.6191159e-06 -1.1309881e-06 -388.85117 0 1014000 -388.85117 -388.85117 1.1372961e-09 4.38642e-09 -1.3983809e-09 4.2384906e-10 -388.85117 0 1014072 -388.85117 -388.85117 -5.3688353e-09 -8.8494331e-09 -4.9507378e-09 -2.306335e-09 -388.85117 0 Loop time of 0.465104 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842261611 -388.85117191 -388.85117191 Force two-norm initial, final = 1.07629 1.3754e-11 Force max component initial, final = 0.994156 1.05404e-11 Final line search alpha, max atom move = 1 1.05404e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37435 | 0.37435 | 0.37435 | 0.0 | 80.49 Neigh | 0.026242 | 0.026242 | 0.026242 | 0.0 | 5.64 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.61 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.14 Other | | 0.047 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1014072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014072 -388.73978 -388.73978 427.35689 302.97182 99.0953 880.00354 -388.73978 0 1014100 -388.74943 -388.74943 18.521064 57.837616 12.881046 -15.155471 -388.74943 0 1014200 -388.75053 -388.75053 -34.268394 -33.15569 -38.017068 -31.632423 -388.75053 0 1014300 -388.75062 -388.75062 1.5187854 2.8873297 -0.38307147 2.0520981 -388.75062 0 1014400 -388.75063 -388.75063 -0.89551226 -0.52965448 -0.31813688 -1.8387454 -388.75063 0 1014500 -388.75063 -388.75063 0.18370636 0.19292069 0.18968852 0.16850986 -388.75063 0 1014600 -388.75063 -388.75063 -0.0011291069 -0.023995621 0.038206974 -0.017598674 -388.75063 0 1014700 -388.75063 -388.75063 -0.0042673884 -0.0013960726 -0.0046091084 -0.0067969842 -388.75063 0 1014800 -388.75063 -388.75063 7.7790063e-05 0.0001336288 9.1097818e-05 8.6435736e-06 -388.75063 0 1014900 -388.75063 -388.75063 -5.2793139e-07 1.2635102e-06 -2.6097241e-06 -2.3758029e-07 -388.75063 0 1015000 -388.75063 -388.75063 -2.7905935e-09 3.6565278e-10 -3.3426969e-09 -5.3947365e-09 -388.75063 0 1015058 -388.75063 -388.75063 -5.1753065e-09 -4.1885233e-09 -6.0769099e-09 -5.2604862e-09 -388.75063 0 Loop time of 0.529776 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739783171 -388.750631742 -388.750631742 Force two-norm initial, final = 1.16219 1.21446e-11 Force max component initial, final = 1.04804 7.24305e-12 Final line search alpha, max atom move = 1 7.24305e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4372 | 0.4372 | 0.4372 | 0.0 | 82.53 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 3.43 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.14 Other | | 0.0548 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1015058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015058 -388.7549 -388.7549 7.0205896 14.677603 15.654711 -9.2705448 -388.7549 0 1015100 -388.7549 -388.7549 -0.026312423 -0.083119897 0.00481549 -0.00063286196 -388.7549 0 1015200 -388.7549 -388.7549 -0.022996979 -0.0159805 -0.045715179 -0.0072952579 -388.7549 0 1015300 -388.7549 -388.7549 -0.020799127 -0.014839887 -0.017540568 -0.030016927 -388.7549 0 1015400 -388.7549 -388.7549 -0.033315918 -0.037422273 -0.024907364 -0.037618117 -388.7549 0 1015500 -388.7549 -388.7549 -0.00015801719 -0.00017239839 -0.00024480996 -5.6843206e-05 -388.7549 0 1015507 -388.7549 -388.7549 0.0020018774 0.0019873017 0.0018138642 0.0022044664 -388.7549 0 Loop time of 0.234907 on 1 procs for 449 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 = -388.754896327 -388.75490218 -388.75490218 Force two-norm initial, final = 0.0289032 4.15311e-06 Force max component initial, final = 0.0186578 2.62742e-06 Final line search alpha, max atom move = 1 2.62742e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19869 | 0.19869 | 0.19869 | 0.0 | 84.58 Neigh | 0.002903 | 0.002903 | 0.002903 | 0.0 | 1.24 Comm | 0.0081131 | 0.0081131 | 0.0081131 | 0.0 | 3.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.15 Other | | 0.02479 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015507 -388.65992 -388.65992 484.53136 412.44836 172.16877 868.97696 -388.65992 0 1015600 -388.67379 -388.67379 -11.642271 -30.677697 -7.4369683 3.1878511 -388.67379 0 1015700 -388.67407 -388.67407 -0.64342252 0.23619768 -2.3612784 0.19481311 -388.67407 0 1015800 -388.67409 -388.67409 -1.220536 -1.8594508 -2.2327849 0.43062779 -388.67409 0 1015900 -388.67409 -388.67409 -0.079498212 -0.08897922 -0.13298529 -0.016530123 -388.67409 0 1016000 -388.67409 -388.67409 -0.15199274 -0.024644025 -0.15772692 -0.27360726 -388.67409 0 1016100 -388.67409 -388.67409 -0.074707802 -0.16541966 -0.036228801 -0.022474948 -388.67409 0 1016200 -388.67409 -388.67409 -0.06439181 -0.019595288 -0.1258659 -0.047714242 -388.67409 0 1016300 -388.67409 -388.67409 -0.0038579215 -0.016720817 -0.0012251282 0.0063721812 -388.67409 0 1016400 -388.67409 -388.67409 -7.1523052e-05 9.6081735e-05 -0.00033299803 2.2347143e-05 -388.67409 0 1016500 -388.67409 -388.67409 -2.7273299e-06 -2.4712061e-06 -3.3189982e-06 -2.3917856e-06 -388.67409 0 1016532 -388.67409 -388.67409 -3.9786338e-07 -2.787707e-07 1.1496337e-07 -1.0297828e-06 -388.67409 0 Loop time of 0.576734 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659921685 -388.67409113 -388.67409113 Force two-norm initial, final = 1.20746 1.36617e-09 Force max component initial, final = 1.03568 1.22721e-09 Final line search alpha, max atom move = 1 1.22721e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 79.37 Neigh | 0.040966 | 0.040966 | 0.040966 | 0.0 | 7.10 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 3.62 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.12 Other | | 0.05634 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 145 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016532 -388.60795 -388.60795 428.54334 417.80253 218.75657 649.07093 -388.60795 0 1016600 -388.62501 -388.62501 60.651665 344.31715 117.49493 -279.85709 -388.62501 0 1016700 -388.62732 -388.62732 -24.097595 -13.505068 -24.677547 -34.110171 -388.62732 0 1016800 -388.62756 -388.62756 4.4367004 2.0044899 6.4938862 4.8117251 -388.62756 0 1016900 -388.62757 -388.62757 -0.76889784 -1.8971565 -5.0952818 4.6857449 -388.62757 0 1017000 -388.62757 -388.62757 -0.41509445 -0.2547198 -0.33011837 -0.6604452 -388.62757 0 1017100 -388.62757 -388.62757 -0.16164958 -0.19027146 -0.12724622 -0.16743107 -388.62757 0 1017200 -388.62757 -388.62757 -0.018704286 0.0045882779 -0.0062550873 -0.054446049 -388.62757 0 1017300 -388.62757 -388.62757 -4.625921e-05 -0.00016626964 0.000123215 -9.5722984e-05 -388.62757 0 1017400 -388.62757 -388.62757 -6.4912827e-05 -7.5454532e-05 -4.3731481e-05 -7.5552467e-05 -388.62757 0 1017421 -388.62757 -388.62757 0.00010271328 0.0001273466 0.00010353933 7.7253926e-05 -388.62757 0 Loop time of 0.508497 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 = -388.607953232 -388.62757127 -388.62757127 Force two-norm initial, final = 0.990516 2.17364e-07 Force max component initial, final = 0.774498 1.52332e-07 Final line search alpha, max atom move = 1 1.52332e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39491 | 0.39491 | 0.39491 | 0.0 | 77.66 Neigh | 0.045215 | 0.045215 | 0.045215 | 0.0 | 8.89 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 3.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.13 Other | | 0.04875 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 159 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017421 -388.60037 -388.60037 364.20446 393.61134 142.14103 556.86099 -388.60037 0 1017500 -388.61395 -388.61395 -15.331175 -11.462006 -22.448085 -12.083434 -388.61395 0 1017600 -388.61531 -388.61531 8.801567 -3.9563215 6.1446512 24.216371 -388.61531 0 1017700 -388.61534 -388.61534 -2.8581279 -6.0827883 -2.4173169 -0.07427845 -388.61534 0 1017800 -388.61534 -388.61534 -0.34291552 -0.32508907 -0.3559428 -0.34771469 -388.61534 0 1017900 -388.61534 -388.61534 -0.0070411519 0.0055274066 -0.023899078 -0.0027517843 -388.61534 0 1018000 -388.61534 -388.61534 0.0028255555 -0.001965945 0.0058210247 0.0046215869 -388.61534 0 1018100 -388.61534 -388.61534 0.00027513936 0.00028919757 0.00038933159 0.00014688892 -388.61534 0 1018200 -388.61534 -388.61534 -8.9565071e-09 -2.033441e-07 4.5370361e-09 1.7193754e-07 -388.61534 0 1018300 -388.61534 -388.61534 1.3172378e-08 1.8193557e-08 -1.6354773e-08 3.7678349e-08 -388.61534 0 1018343 -388.61534 -388.61534 -1.8984643e-08 -2.1278367e-08 -1.878555e-08 -1.6890014e-08 -388.61534 0 Loop time of 0.505935 on 1 procs for 922 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 = -388.600369195 -388.615338146 -388.615338146 Force two-norm initial, final = 0.856149 4.40965e-11 Force max component initial, final = 0.665922 2.54894e-11 Final line search alpha, max atom move = 1 2.54894e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40813 | 0.40813 | 0.40813 | 0.0 | 80.67 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 5.58 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 3.59 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.14 Other | | 0.0506 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1018343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018343 -388.62159 -388.62159 471.49555 550.0124 117.85281 746.62143 -388.62159 0 1018400 -388.6354 -388.6354 -10.718584 -22.684046 -24.275614 14.803906 -388.6354 0 1018500 -388.63677 -388.63677 2.0391736 16.376946 -14.011404 3.7519785 -388.63677 0 1018600 -388.6372 -388.6372 -1.2039952 -1.4508947 -1.0278415 -1.1332492 -388.6372 0 1018700 -388.6372 -388.6372 2.1884054 2.4722185 1.1914184 2.9015794 -388.6372 0 1018800 -388.6372 -388.6372 0.11667098 0.23079452 -0.0052271124 0.12444554 -388.6372 0 1018900 -388.6372 -388.6372 -0.20825805 -0.20682526 -0.19012647 -0.22782243 -388.6372 0 1019000 -388.6372 -388.6372 0.048477997 0.057599257 0.053591348 0.034243386 -388.6372 0 1019100 -388.6372 -388.6372 0.011623453 0.007676746 0.016293366 0.010900247 -388.6372 0 1019200 -388.6372 -388.6372 0.000633766 -0.00029940172 0.0016526744 0.00054802533 -388.6372 0 1019280 -388.6372 -388.6372 0.00030285053 0.0013201475 0.0022835641 -0.0026951599 -388.6372 0 Loop time of 0.517167 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621585305 -388.63720176 -388.63720176 Force two-norm initial, final = 1.13414 4.91159e-06 Force max component initial, final = 0.894517 3.22957e-06 Final line search alpha, max atom move = 1 3.22957e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4114 | 0.4114 | 0.4114 | 0.0 | 79.55 Neigh | 0.034861 | 0.034861 | 0.034861 | 0.0 | 6.74 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 3.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05132 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 123 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019280 -388.65909 -388.65909 204.11646 236.12386 70.44564 305.77988 -388.65909 0 1019300 -388.66034 -388.66034 59.171531 16.350549 52.340842 108.8232 -388.66034 0 1019400 -388.6608 -388.6608 0.90649854 3.6006385 -2.4582724 1.5771296 -388.6608 0 1019500 -388.66082 -388.66082 -0.12257631 -0.027776209 -0.17397124 -0.16598149 -388.66082 0 1019600 -388.66082 -388.66082 0.28547427 0.63190067 0.1063653 0.11815682 -388.66082 0 1019700 -388.66082 -388.66082 0.0006393045 -0.0005315189 0.00016889109 0.0022805413 -388.66082 0 1019800 -388.66082 -388.66082 -0.0001422512 0.001403807 -0.0005035113 -0.0013270493 -388.66082 0 1019856 -388.66082 -388.66082 9.9599324e-06 -0.00066604424 0.00020014998 0.00049577406 -388.66082 0 Loop time of 0.321536 on 1 procs for 576 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 = -388.659089432 -388.660820962 -388.660820962 Force two-norm initial, final = 0.478596 1.02945e-06 Force max component initial, final = 0.366967 7.99571e-07 Final line search alpha, max atom move = 1 7.99571e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25449 | 0.25449 | 0.25449 | 0.0 | 79.15 Neigh | 0.023091 | 0.023091 | 0.023091 | 0.0 | 7.18 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 3.64 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.03176 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019856 -388.67489 -388.67489 127.00654 149.20692 44.710624 187.10208 -388.67489 0 1019900 -388.67542 -388.67542 -19.529907 -48.175777 -10.742164 0.32821796 -388.67542 0 1020000 -388.67547 -388.67547 -3.2789408 -3.7838379 -2.3427854 -3.710199 -388.67547 0 1020100 -388.67547 -388.67547 0.023193409 0.0069271895 -0.051073246 0.11372628 -388.67547 0 1020200 -388.67547 -388.67547 0.0068168326 0.0034189031 0.00539294 0.011638654 -388.67547 0 1020300 -388.67547 -388.67547 5.7407291e-06 -0.00010851836 5.1502192e-05 7.4238355e-05 -388.67547 0 1020400 -388.67547 -388.67547 1.102456e-09 1.1939762e-08 -4.4790047e-10 -8.1844935e-09 -388.67547 0 1020435 -388.67547 -388.67547 -5.0233867e-09 5.5266811e-09 -1.2095601e-08 -8.5012407e-09 -388.67547 0 Loop time of 0.318 on 1 procs for 579 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 = -388.674886604 -388.67546999 -388.67546999 Force two-norm initial, final = 0.296574 2.22518e-11 Force max component initial, final = 0.224653 1.45278e-11 Final line search alpha, max atom move = 1 1.45278e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25532 | 0.25532 | 0.25532 | 0.0 | 80.29 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 5.77 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 3.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.14 Other | | 0.03222 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 62 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 : 1020435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020435 -388.67797 -388.67797 22.914996 26.964166 8.1446371 33.636186 -388.67797 0 1020500 -388.67799 -388.67799 0.43328816 -0.21478063 0.83125658 0.68338853 -388.67799 0 1020600 -388.67799 -388.67799 0.57020607 -0.37919199 0.58579641 1.5040138 -388.67799 0 1020700 -388.67799 -388.67799 0.18032071 0.28273766 -0.42596816 0.68419263 -388.67799 0 1020800 -388.67799 -388.67799 -0.098496094 -0.16692386 -0.089422693 -0.039141726 -388.67799 0 1020900 -388.67799 -388.67799 0.00053518741 -0.0091062983 0.0024741138 0.0082377467 -388.67799 0 1020998 -388.67799 -388.67799 2.1373332e-05 2.2044458e-05 1.876758e-05 2.3307956e-05 -388.67799 0 Loop time of 0.300156 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677970213 -388.6779885 -388.6779885 Force two-norm initial, final = 0.0534469 6.86052e-08 Force max component initial, final = 0.0403983 2.79941e-08 Final line search alpha, max atom move = 1 2.79941e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2555 | 0.2555 | 0.2555 | 0.0 | 85.12 Neigh | 0.002949 | 0.002949 | 0.002949 | 0.0 | 0.98 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 3.35 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.14 Other | | 0.03117 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020998 -388.66758 -388.66758 -87.212946 -103.67399 -30.890439 -127.07441 -388.66758 0 1021000 -388.66759 -388.66759 -9.7549239 -7.5453158 -23.297658 1.5782016 -388.66759 0 1021100 -388.66785 -388.66785 13.211945 23.310952 -0.048926226 16.373809 -388.66785 0 1021200 -388.66785 -388.66785 1.1307938 1.4711888 2.5746053 -0.65341267 -388.66785 0 1021300 -388.66785 -388.66785 0.81436233 0.48817996 0.022410427 1.9324966 -388.66785 0 1021400 -388.66785 -388.66785 -0.0017038564 0.079582499 0.01116432 -0.095858389 -388.66785 0 1021500 -388.66785 -388.66785 0.024692296 0.023097507 0.066247534 -0.015268153 -388.66785 0 1021576 -388.66785 -388.66785 0.0037623931 0.0042127435 0.0074469867 -0.00037255096 -388.66785 0 Loop time of 0.320606 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667581216 -388.667852413 -388.667852413 Force two-norm initial, final = 0.20326 1.77751e-05 Force max component initial, final = 0.152629 8.94254e-06 Final line search alpha, max atom move = 1 8.94254e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26262 | 0.26262 | 0.26262 | 0.0 | 81.91 Neigh | 0.014055 | 0.014055 | 0.014055 | 0.0 | 4.38 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.14 Other | | 0.0322 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1021576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021576 -388.64613 -388.64613 -165.65277 -197.12315 -58.509969 -241.32519 -388.64613 0 1021600 -388.64705 -388.64705 5.1305315 7.6457917 1.67186 6.0739429 -388.64705 0 1021700 -388.64722 -388.64722 1.3471095 2.0697992 -0.21457137 2.1861007 -388.64722 0 1021800 -388.64724 -388.64724 0.60381929 0.802669 -0.43090295 1.4396918 -388.64724 0 1021900 -388.64724 -388.64724 -0.11496139 0.087826849 -0.30287719 -0.12983382 -388.64724 0 1022000 -388.64724 -388.64724 -0.00069186242 -0.00063790409 -0.0012034078 -0.00023427534 -388.64724 0 1022100 -388.64724 -388.64724 -3.1233015e-05 -4.0525863e-05 -7.5438966e-05 2.2265785e-05 -388.64724 0 1022200 -388.64724 -388.64724 -6.6417053e-09 2.3940719e-08 -2.2354982e-08 -2.1510854e-08 -388.64724 0 1022291 -388.64724 -388.64724 -1.0070403e-10 -2.3913637e-08 -8.4787693e-09 3.2090294e-08 -388.64724 0 Loop time of 0.406477 on 1 procs for 715 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 = -388.646130619 -388.647238598 -388.647238598 Force two-norm initial, final = 0.386111 5.22479e-11 Force max component initial, final = 0.289798 3.85319e-11 Final line search alpha, max atom move = 1 3.85319e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32645 | 0.32645 | 0.32645 | 0.0 | 80.31 Neigh | 0.025277 | 0.025277 | 0.025277 | 0.0 | 6.22 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 3.54 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.12 Other | | 0.03978 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1022291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022291 -388.61853 -388.61853 -252.15647 -328.81687 -75.412061 -352.24048 -388.61853 0 1022300 -388.62004 -388.62004 -98.662869 24.036799 -43.274231 -276.75117 -388.62004 0 1022400 -388.62154 -388.62154 4.4583556 -1.2167587 12.300295 2.2915307 -388.62154 0 1022500 -388.62165 -388.62165 0.58526106 0.56669543 0.50784074 0.68124702 -388.62165 0 1022600 -388.62165 -388.62165 -0.17570751 -0.077118083 -0.26917783 -0.18082663 -388.62165 0 1022700 -388.62165 -388.62165 0.00093745514 -0.020659386 0.04433156 -0.020859809 -388.62165 0 1022800 -388.62165 -388.62165 -9.428613e-05 -0.00062562576 8.5170733e-05 0.00025759664 -388.62165 0 1022900 -388.62165 -388.62165 8.1542529e-05 8.4074882e-05 7.3973294e-05 8.6579412e-05 -388.62165 0 1023000 -388.62165 -388.62165 7.3964213e-08 3.996884e-09 -9.1616834e-08 3.0951259e-07 -388.62165 0 1023100 -388.62165 -388.62165 -3.7159971e-08 -5.2260505e-08 -3.0920892e-08 -2.8298515e-08 -388.62165 0 1023183 -388.62165 -388.62165 -3.4426722e-09 -4.189287e-09 -2.5565294e-09 -3.5822004e-09 -388.62165 0 Loop time of 0.50359 on 1 procs for 892 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 = -388.618530933 -388.621653787 -388.621653787 Force two-norm initial, final = 0.593182 7.89467e-12 Force max component initial, final = 0.422816 5.02664e-12 Final line search alpha, max atom move = 1 5.02664e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40493 | 0.40493 | 0.40493 | 0.0 | 80.41 Neigh | 0.031418 | 0.031418 | 0.031418 | 0.0 | 6.24 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 3.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.13 Other | | 0.04881 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 110 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 : 1023183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023183 -388.59928 -388.59928 -356.5274 -492.95997 -91.670562 -484.95166 -388.59928 0 1023200 -388.60432 -388.60432 -81.436754 -151.39536 353.90803 -446.82293 -388.60432 0 1023300 -388.61312 -388.61312 -1.5107434 3.9849256 -10.508703 1.9915474 -388.61312 0 1023400 -388.61554 -388.61554 -30.948008 -27.685427 -56.524061 -8.6345357 -388.61554 0 1023500 -388.61568 -388.61568 0.48718598 2.2039842 -6.0587016 5.3162754 -388.61568 0 1023600 -388.61569 -388.61569 -0.50453067 -0.67873822 -0.039602183 -0.79525162 -388.61569 0 1023700 -388.61569 -388.61569 -0.098612653 -0.0052843704 -0.14176055 -0.14879304 -388.61569 0 1023800 -388.61569 -388.61569 -0.3810061 -0.53383053 -0.47587296 -0.13331481 -388.61569 0 1023900 -388.61569 -388.61569 -0.051487688 -0.13614791 0.0018897148 -0.020204864 -388.61569 0 1024000 -388.61569 -388.61569 -0.076730296 -0.031198212 -0.14940332 -0.049589358 -388.61569 0 1024100 -388.61569 -388.61569 -0.11945771 -0.33334519 0.0062988623 -0.031326804 -388.61569 0 1024200 -388.61569 -388.61569 -0.013723025 0.0058732219 -0.052061815 0.0050195178 -388.61569 0 1024300 -388.61569 -388.61569 -0.0056396183 -0.026117446 -0.0025506678 0.011749259 -388.61569 0 1024400 -388.61569 -388.61569 -0.000359568 -0.00032004163 -0.00042036137 -0.00033830099 -388.61569 0 1024500 -388.61569 -388.61569 -1.504512e-06 -1.6713948e-08 -2.5360406e-06 -1.9607814e-06 -388.61569 0 1024510 -388.61569 -388.61569 -6.5224523e-07 -7.5981675e-06 2.7157284e-06 2.9257035e-06 -388.61569 0 Loop time of 0.752849 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599282377 -388.615689631 -388.615689631 Force two-norm initial, final = 0.847754 1.4029e-08 Force max component initial, final = 0.591266 9.08581e-09 Final line search alpha, max atom move = 1 9.08581e-09 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60408 | 0.60408 | 0.60408 | 0.0 | 80.24 Neigh | 0.048396 | 0.048396 | 0.048396 | 0.0 | 6.43 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 3.53 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.12 Other | | 0.07276 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024510 -388.63933 -388.63933 -420.84971 -380.79539 -155.53363 -726.2201 -388.63933 0 1024600 -388.65492 -388.65492 -16.572628 -15.71836 4.7490953 -38.748619 -388.65492 0 1024700 -388.65536 -388.65536 -7.376006 -22.477067 7.6417447 -7.2926953 -388.65536 0 1024800 -388.65537 -388.65537 -0.005784418 -0.44307979 0.39304339 0.032683148 -388.65537 0 1024900 -388.65537 -388.65537 0.029589618 -0.013453633 0.041552778 0.060669709 -388.65537 0 1025000 -388.65537 -388.65537 0.0093477207 0.0041550522 0.093500876 -0.069612767 -388.65537 0 1025100 -388.65537 -388.65537 -0.075931584 -0.075178739 -0.069167163 -0.083448851 -388.65537 0 1025200 -388.65537 -388.65537 0.0012736259 0.0015676288 -0.00032034042 0.0025735893 -388.65537 0 1025300 -388.65537 -388.65537 0.00020362904 0.00015684431 0.00026213166 0.00019191114 -388.65537 0 1025400 -388.65537 -388.65537 4.8428757e-07 -3.3548625e-06 4.0939695e-06 7.1375563e-07 -388.65537 0 1025500 -388.65537 -388.65537 5.7288377e-09 4.1319751e-08 -3.897205e-08 1.4838811e-08 -388.65537 0 1025537 -388.65537 -388.65537 7.6952411e-09 1.0536405e-08 1.307077e-08 -5.2145197e-10 -388.65537 0 Loop time of 0.57815 on 1 procs for 1027 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639325456 -388.655370186 -388.655370186 Force two-norm initial, final = 1.02033 2.31797e-11 Force max component initial, final = 0.868401 1.5608e-11 Final line search alpha, max atom move = 1 1.5608e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46741 | 0.46741 | 0.46741 | 0.0 | 80.85 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 5.75 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.13 Other | | 0.05632 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 117 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025537 -388.70867 -388.70867 -486.77373 -410.81878 -224.38936 -825.11306 -388.70867 0 1025600 -388.72301 -388.72301 18.659108 42.36544 -22.137278 35.749163 -388.72301 0 1025700 -388.72398 -388.72398 -0.95236395 -0.021289471 0.38811041 -3.2239128 -388.72398 0 1025800 -388.72399 -388.72399 -2.1461926 -2.7333089 -1.4741747 -2.2310942 -388.72399 0 1025900 -388.72399 -388.72399 2.0678264 1.9054711 2.283814 2.0141942 -388.72399 0 1026000 -388.72399 -388.72399 -0.55153547 -0.48061778 -1.0205867 -0.15340189 -388.72399 0 1026100 -388.72399 -388.72399 -0.022587534 -0.027029183 -0.020826001 -0.019907418 -388.72399 0 1026200 -388.72399 -388.72399 -0.0085523872 -0.0086556316 -0.010457231 -0.0065442991 -388.72399 0 1026300 -388.72399 -388.72399 -0.0004001608 -0.00023298841 -0.00056833717 -0.00039915681 -388.72399 0 1026400 -388.72399 -388.72399 -5.1030536e-06 -4.1997265e-06 -2.7783786e-06 -8.3310558e-06 -388.72399 0 1026500 -388.72399 -388.72399 -2.2542426e-08 -1.86318e-08 -2.4370663e-08 -2.4624816e-08 -388.72399 0 1026525 -388.72399 -388.72399 3.6319358e-08 1.9465421e-08 7.2301814e-08 1.7190838e-08 -388.72399 0 Loop time of 0.556298 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70867138 -388.723991334 -388.723991334 Force two-norm initial, final = 1.16137 9.32142e-11 Force max component initial, final = 0.985272 8.62223e-11 Final line search alpha, max atom move = 1 8.62223e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 80.77 Neigh | 0.032491 | 0.032491 | 0.032491 | 0.0 | 5.84 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 3.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05412 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026525 -388.80558 -388.80558 -359.80114 -310.21814 -168.28263 -600.90266 -388.80558 0 1026600 -388.81597 -388.81597 -35.027705 166.89585 -240.81304 -31.165927 -388.81597 0 1026700 -388.81647 -388.81647 20.237324 40.121447 9.0907856 11.49974 -388.81647 0 1026800 -388.81648 -388.81648 -0.38129412 -0.17223062 -0.7857782 -0.18587354 -388.81648 0 1026900 -388.81648 -388.81648 -0.036827809 0.04976774 -0.11603646 -0.044214706 -388.81648 0 1027000 -388.81648 -388.81648 0.0031540568 0.099994439 -0.11995876 0.029426494 -388.81648 0 1027100 -388.81648 -388.81648 -3.1736839e-05 0.00033370941 0.00017846295 -0.00060738288 -388.81648 0 1027200 -388.81648 -388.81648 4.285748e-05 -8.9765435e-06 0.00030299061 -0.00016544163 -388.81648 0 1027300 -388.81648 -388.81648 -5.4462521e-06 -4.2108977e-06 -8.6949768e-06 -3.4328817e-06 -388.81648 0 1027400 -388.81648 -388.81648 1.2427608e-08 3.4509224e-08 -5.940007e-09 8.7136083e-09 -388.81648 0 1027431 -388.81648 -388.81648 -1.3916793e-08 -1.2063163e-08 -1.8677482e-08 -1.1009735e-08 -388.81648 0 Loop time of 0.514585 on 1 procs for 906 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 = -388.805581401 -388.816482432 -388.816482432 Force two-norm initial, final = 0.869816 3.03506e-11 Force max component initial, final = 0.716625 2.22542e-11 Final line search alpha, max atom move = 1 2.22542e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41834 | 0.41834 | 0.41834 | 0.0 | 81.30 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 5.23 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.50 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.13 Other | | 0.05051 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1027431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027431 -388.91288 -388.91288 -328.04789 -199.31967 -109.54102 -675.28297 -388.91288 0 1027500 -388.9251 -388.9251 -58.955922 -99.848138 -55.594207 -21.425421 -388.9251 0 1027600 -388.9255 -388.9255 -9.378815 -14.588743 -11.462467 -2.085235 -388.9255 0 1027700 -388.92552 -388.92552 -0.030246298 0.29675988 -0.46137571 0.07387693 -388.92552 0 1027800 -388.92552 -388.92552 0.19887307 0.20723079 -0.35611903 0.74550745 -388.92552 0 1027900 -388.92552 -388.92552 -8.1985745e-05 -0.015242018 0.038574677 -0.023578616 -388.92552 0 1027990 -388.92552 -388.92552 0.018152002 0.02453788 0.025931119 0.0039870063 -388.92552 0 Loop time of 0.343305 on 1 procs for 559 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 = -388.912877129 -388.925519116 -388.925519116 Force two-norm initial, final = 0.890007 4.50429e-05 Force max component initial, final = 0.804603 3.08608e-05 Final line search alpha, max atom move = 1 3.08608e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26203 | 0.26203 | 0.26203 | 0.0 | 76.33 Neigh | 0.036996 | 0.036996 | 0.036996 | 0.0 | 10.78 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 3.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.12 Other | | 0.03123 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 125 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 : 1027990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027990 -389.04018 -389.04018 -408.78838 -257.1947 -120.01473 -849.1557 -389.04018 0 1028000 -389.04954 -389.04954 -176.67883 -72.120497 -255.91045 -202.00556 -389.04954 0 1028100 -389.05276 -389.05276 -11.991604 -10.050083 -9.3032199 -16.621509 -389.05276 0 1028200 -389.05294 -389.05294 0.83740864 -0.72959848 -4.5597833 7.8016077 -389.05294 0 1028300 -389.05295 -389.05295 -0.098942096 -0.80160524 0.24305076 0.26172819 -389.05295 0 1028400 -389.05295 -389.05295 -0.28606929 -0.27577024 -0.44235779 -0.14007985 -389.05295 0 1028500 -389.05295 -389.05295 -0.00062683743 -0.00075514626 -0.00064656553 -0.00047880051 -389.05295 0 1028600 -389.05295 -389.05295 0.00011728827 0.00014865098 0.00013440096 6.8812879e-05 -389.05295 0 1028630 -389.05295 -389.05295 -1.4158426e-05 -3.4606791e-05 -1.1203606e-05 3.3351195e-06 -389.05295 0 Loop time of 0.403984 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040180261 -389.052945752 -389.052945752 Force two-norm initial, final = 1.10904 4.35387e-08 Force max component initial, final = 1.01074 4.1149e-08 Final line search alpha, max atom move = 1 4.1149e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 75.20 Neigh | 0.048067 | 0.048067 | 0.048067 | 0.0 | 11.90 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 3.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.12 Other | | 0.03648 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 163 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028630 -389.1801 -389.1801 -384.46613 -237.64592 -137.25764 -778.49483 -389.1801 0 1028700 -389.19004 -389.19004 -4.9774207 0.77497616 1.1517867 -16.859025 -389.19004 0 1028800 -389.19027 -389.19027 -2.3616697 -1.2841457 -3.1028844 -2.6979789 -389.19027 0 1028900 -389.19028 -389.19028 -2.4243721 0.35650302 -3.7073142 -3.9223051 -389.19028 0 1029000 -389.19029 -389.19029 8.2772027 5.490816 11.656076 7.6847162 -389.19029 0 1029100 -389.1903 -389.1903 -0.075743317 -0.084309807 -0.072884254 -0.070035889 -389.1903 0 1029200 -389.1903 -389.1903 0.01944327 0.0060002618 0.0028418417 0.049487708 -389.1903 0 1029300 -389.1903 -389.1903 -0.0041583452 -0.003278617 -0.0049001718 -0.0042962468 -389.1903 0 1029400 -389.1903 -389.1903 -1.5452054e-06 -1.641685e-06 -1.4764273e-06 -1.5175039e-06 -389.1903 0 1029480 -389.1903 -389.1903 6.4132068e-08 9.8122763e-08 6.2761442e-08 3.1511999e-08 -389.1903 0 Loop time of 0.497793 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180096048 -389.190297323 -389.190297323 Force two-norm initial, final = 1.03068 1.44549e-10 Force max component initial, final = 0.925795 1.16592e-10 Final line search alpha, max atom move = 1 1.16592e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39851 | 0.39851 | 0.39851 | 0.0 | 80.05 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 6.96 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.46 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.13 Other | | 0.04672 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029480 -389.31808 -389.31808 -249.12051 -59.635846 -53.29756 -634.42813 -389.31808 0 1029500 -389.32429 -389.32429 -101.78222 -23.25248 -44.736372 -237.35782 -389.32429 0 1029600 -389.32521 -389.32521 -8.3723257 -7.0416329 -9.4074795 -8.6678646 -389.32521 0 1029700 -389.32524 -389.32524 -4.2994553 -6.6889964 -4.5036962 -1.7056732 -389.32524 0 1029800 -389.32526 -389.32526 -1.4757792 -4.5456329 -1.0971197 1.215415 -389.32526 0 1029900 -389.32526 -389.32526 -0.032826634 -0.32843886 0.36759457 -0.13763562 -389.32526 0 1030000 -389.32526 -389.32526 -0.022387144 -0.058218262 -0.18828572 0.17934255 -389.32526 0 1030053 -389.32526 -389.32526 0.00051864306 0.007400159 -0.01063698 0.00479275 -389.32526 0 Loop time of 0.345529 on 1 procs for 573 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 = -389.31807728 -389.325263008 -389.325263008 Force two-norm initial, final = 0.809627 1.80371e-05 Force max component initial, final = 0.75394 1.26353e-05 Final line search alpha, max atom move = 1 1.26353e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26785 | 0.26785 | 0.26785 | 0.0 | 77.52 Neigh | 0.033159 | 0.033159 | 0.033159 | 0.0 | 9.60 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.61 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.12 Other | | 0.03157 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030053 -389.44112 -389.44112 -135.78246 70.902475 -0.34976131 -477.90009 -389.44112 0 1030100 -389.4457 -389.4457 -2.7952376 0.13265703 -5.8967514 -2.6216184 -389.4457 0 1030200 -389.44585 -389.44585 -1.1302729 0.85814556 -3.747784 -0.50118032 -389.44585 0 1030300 -389.44586 -389.44586 -0.017208927 0.024951347 -0.034743777 -0.041834352 -389.44586 0 1030400 -389.44586 -389.44586 0.01414381 0.0040304628 0.026841239 0.011559727 -389.44586 0 1030500 -389.44586 -389.44586 -4.8006363e-05 -6.0049739e-05 -2.3886602e-05 -6.0082747e-05 -389.44586 0 1030600 -389.44586 -389.44586 -2.2228391e-06 -1.7483038e-06 -4.3936995e-06 -5.2651387e-07 -389.44586 0 1030700 -389.44586 -389.44586 8.2333156e-08 2.1509384e-08 9.0399089e-08 1.3509099e-07 -389.44586 0 1030800 -389.44586 -389.44586 -1.538127e-08 -1.2765671e-08 -1.7390495e-08 -1.5987646e-08 -389.44586 0 1030821 -389.44586 -389.44586 5.3729711e-09 4.558134e-09 7.1757388e-09 4.3850406e-09 -389.44586 0 Loop time of 0.435227 on 1 procs for 768 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 = -389.441117361 -389.445855506 -389.445855506 Force two-norm initial, final = 0.618562 1.13956e-11 Force max component initial, final = 0.567669 8.52134e-12 Final line search alpha, max atom move = 1 8.52134e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35927 | 0.35927 | 0.35927 | 0.0 | 82.55 Neigh | 0.018628 | 0.018628 | 0.018628 | 0.0 | 4.28 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.37 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.13 Other | | 0.042 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 65 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 : 1030821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030821 -389.53934 -389.53934 -94.817507 98.36093 25.175615 -407.98906 -389.53934 0 1030900 -389.542 -389.542 12.518182 28.227182 -0.75599511 10.083359 -389.542 0 1031000 -389.54202 -389.54202 -0.37787584 -0.30913312 1.2340962 -2.0585906 -389.54202 0 1031100 -389.54202 -389.54202 0.51214449 0.081293322 0.46739734 0.98774281 -389.54202 0 1031200 -389.54202 -389.54202 -0.010270907 -0.18691056 0.095547007 0.06055083 -389.54202 0 1031300 -389.54202 -389.54202 0.044113729 0.04559583 0.037114692 0.049630665 -389.54202 0 1031400 -389.54202 -389.54202 -0.00055694681 -0.00072096898 -0.00069214015 -0.00025773131 -389.54202 0 1031500 -389.54202 -389.54202 -1.2103781e-06 6.6796187e-06 5.8664317e-06 -1.6177185e-05 -389.54202 0 1031600 -389.54202 -389.54202 2.6111646e-07 2.4659239e-07 2.5884456e-07 2.7791244e-07 -389.54202 0 1031644 -389.54202 -389.54202 -1.3961556e-08 -3.1236363e-08 -2.1991488e-08 1.1343184e-08 -389.54202 0 Loop time of 0.465816 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53933517 -389.542017886 -389.542017886 Force two-norm initial, final = 0.529147 4.90008e-11 Force max component initial, final = 0.484493 3.70772e-11 Final line search alpha, max atom move = 1 3.70772e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38292 | 0.38292 | 0.38292 | 0.0 | 82.20 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 4.62 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 3.40 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.13 Other | | 0.04485 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1031644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031644 -389.60526 -389.60526 -115.09053 14.950733 33.139525 -393.36186 -389.60526 0 1031700 -389.60687 -389.60687 15.262148 5.527508 1.9123648 38.346571 -389.60687 0 1031800 -389.60693 -389.60693 0.12864252 0.89718082 -1.7667161 1.2554629 -389.60693 0 1031900 -389.60693 -389.60693 -0.13308828 -0.32662159 -0.14508795 0.072444706 -389.60693 0 1032000 -389.60693 -389.60693 -0.36389118 0.26154746 -0.43543729 -0.91778369 -389.60693 0 1032100 -389.60693 -389.60693 -0.0091867284 -0.027323992 -0.011514942 0.011278749 -389.60693 0 1032200 -389.60693 -389.60693 -0.01666749 -0.0080592522 -0.025492527 -0.016450691 -389.60693 0 1032300 -389.60693 -389.60693 -0.0029721873 -0.002584721 -0.0025755567 -0.0037562844 -389.60693 0 1032400 -389.60693 -389.60693 2.2852472e-05 0.0001880381 0.00043609422 -0.0005555749 -389.60693 0 1032500 -389.60693 -389.60693 5.1744225e-07 6.2380425e-07 5.3490174e-07 3.9362076e-07 -389.60693 0 1032600 -389.60693 -389.60693 -2.2652879e-08 1.1487622e-07 -4.8882268e-08 -1.3395259e-07 -389.60693 0 1032652 -389.60693 -389.60693 -8.1662101e-09 -8.3972723e-09 -1.0236893e-08 -5.864465e-09 -389.60693 0 Loop time of 0.5615 on 1 procs for 1008 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 = -389.605256971 -389.606927605 -389.606927605 Force two-norm initial, final = 0.483483 2.1059e-11 Force max component initial, final = 0.467064 1.21518e-11 Final line search alpha, max atom move = 1 1.21518e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46878 | 0.46878 | 0.46878 | 0.0 | 83.49 Neigh | 0.017897 | 0.017897 | 0.017897 | 0.0 | 3.19 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 3.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.14 Other | | 0.05511 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1032652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032652 -389.64092 -389.64092 -51.194286 -31.61551 46.073506 -168.04085 -389.64092 0 1032700 -389.64118 -389.64118 0.44589707 1.091023 1.5809746 -1.3343064 -389.64118 0 1032800 -389.6412 -389.6412 0.053013682 -0.1018145 0.20918754 0.051668006 -389.6412 0 1032900 -389.6412 -389.6412 0.099371346 0.030401847 0.28733705 -0.01962486 -389.6412 0 1033000 -389.6412 -389.6412 -0.07332341 -0.10423338 -0.012781613 -0.10295523 -389.6412 0 1033100 -389.6412 -389.6412 0.00076731507 0.011554535 -0.017749171 0.0084965815 -389.6412 0 1033124 -389.6412 -389.6412 0.00054600664 0.00054736836 0.00048236016 0.00060829141 -389.6412 0 Loop time of 0.272826 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640917827 -389.6411974 -389.6411974 Force two-norm initial, final = 0.215054 1.4984e-06 Force max component initial, final = 0.199494 7.22232e-07 Final line search alpha, max atom move = 1 7.22232e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22045 | 0.22045 | 0.22045 | 0.0 | 80.80 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 5.92 Comm | 0.0094814 | 0.0094814 | 0.0094814 | 0.0 | 3.48 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.13 Other | | 0.02635 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 54 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 : 1033124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033124 -389.65008 -389.65008 -8.6250367 -52.100392 60.385492 -34.16021 -389.65008 0 1033200 -389.6501 -389.6501 0.31099061 1.0728174 1.2519659 -1.3918115 -389.6501 0 1033300 -389.6501 -389.6501 0.12491669 0.35993188 -0.21763575 0.23245394 -389.6501 0 1033400 -389.6501 -389.6501 -0.092636403 -0.026901107 -0.024163065 -0.22684504 -389.6501 0 1033500 -389.6501 -389.6501 0.0014592683 0.023936994 0.0037100279 -0.023269217 -389.6501 0 1033600 -389.6501 -389.6501 -0.00022003632 -0.00028488406 -0.00022525045 -0.00014997445 -389.6501 0 1033700 -389.6501 -389.6501 -1.1273491e-05 -1.9951193e-05 -1.2786556e-05 -1.0827223e-06 -389.6501 0 1033757 -389.6501 -389.6501 6.418902e-07 -1.1823512e-06 -3.3784605e-07 3.4458678e-06 -389.6501 0 Loop time of 0.34309 on 1 procs for 633 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 = -389.650082343 -389.650096706 -389.650096706 Force two-norm initial, final = 0.103241 8.90924e-09 Force max component initial, final = 0.0716829 4.09066e-09 Final line search alpha, max atom move = 1 4.09066e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29556 | 0.29556 | 0.29556 | 0.0 | 86.15 Neigh | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.18 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 3.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.14 Other | | 0.03521 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1033757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033757 -389.6388 -389.6388 14.649792 -71.983616 70.651063 45.281929 -389.6388 0 1033800 -389.63882 -389.63882 -2.2540543 -3.6342471 -1.8470043 -1.2809114 -389.63882 0 1033900 -389.63883 -389.63883 -0.059271938 0.033183983 -0.15884983 -0.052149966 -389.63883 0 1034000 -389.63883 -389.63883 -0.14791132 0.0035617154 -0.17600035 -0.27129533 -389.63883 0 1034100 -389.63883 -389.63883 -0.048788932 -0.0056426201 -0.085836293 -0.054887883 -389.63883 0 1034200 -389.63883 -389.63883 -0.061332044 -0.068734148 -0.057626127 -0.057635856 -389.63883 0 1034300 -389.63883 -389.63883 6.351501e-05 1.9274285e-05 2.2143869e-05 0.00014912688 -389.63883 0 1034400 -389.63883 -389.63883 2.3651085e-06 3.0400968e-06 2.5362563e-06 1.5189724e-06 -389.63883 0 1034500 -389.63883 -389.63883 2.7873173e-07 -3.8930195e-07 3.2873896e-07 8.9675817e-07 -389.63883 0 1034599 -389.63883 -389.63883 5.9813335e-08 6.80283e-08 8.3892822e-08 2.7518884e-08 -389.63883 0 Loop time of 0.458351 on 1 procs for 842 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 = -389.638798897 -389.638825582 -389.638825582 Force two-norm initial, final = 0.131725 1.32701e-10 Force max component initial, final = 0.0854498 9.95801e-11 Final line search alpha, max atom move = 1 9.95801e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39455 | 0.39455 | 0.39455 | 0.0 | 86.08 Neigh | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.26 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.27 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.13 Other | | 0.04694 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1034599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034599 -389.61419 -389.61419 20.88499 -109.31412 65.559063 106.41002 -389.61419 0 1034600 -389.61421 -389.61421 -44.899907 -53.363033 -40.156468 -41.18022 -389.61421 0 1034700 -389.61429 -389.61429 -3.0525153 -3.4957295 -2.6631899 -2.9986263 -389.61429 0 1034800 -389.61429 -389.61429 0.29725773 0.22855935 0.42281548 0.24039835 -389.61429 0 1034900 -389.61429 -389.61429 0.015285044 0.012610046 0.012585246 0.020659839 -389.61429 0 1034978 -389.61429 -389.61429 0.00011414323 -0.0036090017 0.007389088 -0.0034376565 -389.61429 0 Loop time of 0.212771 on 1 procs for 379 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6141915 -389.614291808 -389.614291808 Force two-norm initial, final = 0.198547 1.0616e-05 Force max component initial, final = 0.129766 8.77122e-06 Final line search alpha, max atom move = 1 8.77122e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17649 | 0.17649 | 0.17649 | 0.0 | 82.95 Neigh | 0.0080721 | 0.0080721 | 0.0080721 | 0.0 | 3.79 Comm | 0.0072112 | 0.0072112 | 0.0072112 | 0.0 | 3.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.13 Other | | 0.02068 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1034978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034978 -389.58247 -389.58247 0.69023617 -191.26261 46.976108 146.35721 -389.58247 0 1035000 -389.58262 -389.58262 21.582005 7.0134424 25.155667 32.576906 -389.58262 0 1035100 -389.58264 -389.58264 -0.14161907 -0.13545438 -0.1390867 -0.15031613 -389.58264 0 1035200 -389.58264 -389.58264 0.071429922 -0.014444811 0.07919413 0.14954045 -389.58264 0 1035300 -389.58264 -389.58264 0.0052366302 0.0015482073 0.010112826 0.0040488575 -389.58264 0 1035387 -389.58264 -389.58264 4.3281106e-05 -4.1051338e-05 -0.00072372807 0.00089462272 -389.58264 0 Loop time of 0.229128 on 1 procs for 409 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 = -389.582465326 -389.582644711 -389.582644711 Force two-norm initial, final = 0.29281 1.43806e-06 Force max component initial, final = 0.227054 1.06183e-06 Final line search alpha, max atom move = 1 1.06183e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19076 | 0.19076 | 0.19076 | 0.0 | 83.25 Neigh | 0.0080824 | 0.0080824 | 0.0080824 | 0.0 | 3.53 Comm | 0.0075877 | 0.0075877 | 0.0075877 | 0.0 | 3.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.14 Other | | 0.02233 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1035387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035387 -389.54842 -389.54842 -25.072809 -240.58561 9.2236654 156.14352 -389.54842 0 1035400 -389.54856 -389.54856 -3.1900336 -2.5156661 -4.1992287 -2.8552059 -389.54856 0 1035500 -389.5486 -389.5486 -1.2507374 -1.2375087 -0.75404755 -1.7606561 -389.5486 0 1035600 -389.5486 -389.5486 -0.09875287 -0.041191302 -0.33788818 0.082820868 -389.5486 0 1035700 -389.5486 -389.5486 -0.012165275 0.31813826 -0.14425491 -0.21037917 -389.5486 0 1035800 -389.5486 -389.5486 0.010213436 0.0043539612 0.006893627 0.019392719 -389.5486 0 1035900 -389.5486 -389.5486 -0.0021660439 -0.00086675663 -0.0034084143 -0.0022229607 -389.5486 0 1036000 -389.5486 -389.5486 1.3837942e-07 4.4157334e-06 -8.5020213e-06 4.5014261e-06 -389.5486 0 1036100 -389.5486 -389.5486 -3.7222339e-08 -4.7128894e-08 -2.6340863e-08 -3.8197259e-08 -389.5486 0 1036153 -389.5486 -389.5486 1.6103767e-10 -3.2881217e-09 -4.9248374e-09 8.6960721e-09 -389.5486 0 Loop time of 0.424147 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 = -389.548415254 -389.548602976 -389.548602976 Force two-norm initial, final = 0.341698 1.44966e-11 Force max component initial, final = 0.285609 1.03207e-11 Final line search alpha, max atom move = 1 1.03207e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35827 | 0.35827 | 0.35827 | 0.0 | 84.47 Neigh | 0.009336 | 0.009336 | 0.009336 | 0.0 | 2.20 Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 3.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.13 Other | | 0.04196 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1036153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036153 -389.51393 -389.51393 -30.008993 -191.34338 -39.173571 140.48997 -389.51393 0 1036200 -389.51407 -389.51407 -0.71533829 -0.3351227 -1.0617255 -0.74916667 -389.51407 0 1036300 -389.51408 -389.51408 0.13101422 0.17698204 0.24646871 -0.030408072 -389.51408 0 1036400 -389.51408 -389.51408 0.14329048 0.040287755 0.18442129 0.20516239 -389.51408 0 1036500 -389.51408 -389.51408 0.033679599 -0.069492968 0.083945489 0.086586278 -389.51408 0 1036600 -389.51408 -389.51408 0.019771181 0.032358991 0.010137169 0.016817383 -389.51408 0 1036700 -389.51408 -389.51408 0.013849817 0.01629506 0.0082272906 0.017027101 -389.51408 0 1036800 -389.51408 -389.51408 0.012989807 0.001498332 0.023676465 0.013794624 -389.51408 0 1036900 -389.51408 -389.51408 0.00016246545 -0.00028933392 0.00031333592 0.00046339434 -389.51408 0 1036985 -389.51408 -389.51408 -4.6682728e-06 5.3949265e-06 -4.0702837e-05 2.1303092e-05 -389.51408 0 Loop time of 0.460566 on 1 procs for 832 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 = -389.513930175 -389.51408357 -389.51408357 Force two-norm initial, final = 0.286618 9.11024e-08 Force max component initial, final = 0.227146 4.83196e-08 Final line search alpha, max atom move = 1 4.83196e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38841 | 0.38841 | 0.38841 | 0.0 | 84.33 Neigh | 0.01097 | 0.01097 | 0.01097 | 0.0 | 2.38 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.30 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.14 Other | | 0.04528 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 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 : 1036985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036985 -389.48311 -389.48311 8.1499912 -14.222424 -66.562825 105.23522 -389.48311 0 1037000 -389.48318 -389.48318 -6.8499053 -14.377183 5.9423231 -12.114856 -389.48318 0 1037100 -389.48321 -389.48321 -0.96909636 -0.95203965 -2.1964738 0.24122434 -389.48321 0 1037200 -389.48321 -389.48321 -0.4500086 -0.65027452 -0.84687713 0.14712586 -389.48321 0 1037300 -389.48321 -389.48321 -0.42037085 -0.54214168 -0.70866853 -0.010302343 -389.48321 0 1037400 -389.48321 -389.48321 -0.0050493894 0.014406097 -0.032792328 0.0032380626 -389.48321 0 1037500 -389.48321 -389.48321 -0.00024142413 0.00086376574 0.00074095609 -0.0023289942 -389.48321 0 1037600 -389.48321 -389.48321 -2.5451035e-05 6.9824507e-08 -2.2817188e-05 -5.3605742e-05 -389.48321 0 1037700 -389.48321 -389.48321 -6.4472803e-08 1.4007415e-07 -2.7320904e-07 -6.0283519e-08 -389.48321 0 1037720 -389.48321 -389.48321 1.0370595e-09 -5.147532e-09 -2.7631072e-09 1.1021818e-08 -389.48321 0 Loop time of 0.406894 on 1 procs for 735 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 = -389.483108536 -389.483211178 -389.483211178 Force two-norm initial, final = 0.150753 5.23736e-11 Force max component initial, final = 0.124923 1.30822e-11 Final line search alpha, max atom move = 1 1.30822e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34485 | 0.34485 | 0.34485 | 0.0 | 84.75 Neigh | 0.0075719 | 0.0075719 | 0.0075719 | 0.0 | 1.86 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 3.28 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.13 Other | | 0.04049 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 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 : 1037720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037720 -389.46134 -389.46134 94.747824 197.46847 -50.210822 136.98583 -389.46134 0 1037800 -389.46153 -389.46153 -0.40692588 -0.39481462 -0.41425052 -0.41171249 -389.46153 0 1037900 -389.46153 -389.46153 0.00017235255 0.018635743 -0.014957052 -0.003161634 -389.46153 0 1038000 -389.46153 -389.46153 0.020290369 -0.0038333968 0.021158235 0.043546268 -389.46153 0 1038100 -389.46153 -389.46153 -0.00040908613 0.00062730856 7.019347e-05 -0.0019247604 -389.46153 0 1038200 -389.46153 -389.46153 1.3108345e-07 -8.2683697e-07 -2.4940899e-05 2.6160987e-05 -389.46153 0 1038300 -389.46153 -389.46153 3.0102522e-08 2.9425938e-08 2.5908291e-08 3.4973335e-08 -389.46153 0 1038400 -389.46153 -389.46153 1.7580879e-09 1.9867164e-09 1.354092e-09 1.9334553e-09 -389.46153 0 1038411 -389.46153 -389.46153 1.2928805e-09 1.9736776e-09 8.1260012e-11 1.823704e-09 -389.46153 0 Loop time of 0.383536 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461344752 -389.461529941 -389.461529941 Force two-norm initial, final = 0.293079 3.75191e-12 Force max component initial, final = 0.234419 2.34276e-12 Final line search alpha, max atom move = 1 2.34276e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32311 | 0.32311 | 0.32311 | 0.0 | 84.24 Neigh | 0.0088928 | 0.0088928 | 0.0088928 | 0.0 | 2.32 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 3.32 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.12 Other | | 0.03823 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038411 -389.44682 -389.44682 18.076275 -4.9809385 -40.531713 99.741478 -389.44682 0 1038500 -389.44688 -389.44688 -0.1008627 0.26788112 -0.13521105 -0.43525818 -389.44688 0 1038600 -389.44688 -389.44688 -0.031868914 -0.013462666 -0.015147685 -0.066996392 -389.44688 0 1038700 -389.44688 -389.44688 0.0012177925 -0.015733997 0.011086543 0.0083008321 -389.44688 0 1038800 -389.44688 -389.44688 3.8683563e-05 2.8498999e-05 5.466211e-05 3.2889582e-05 -389.44688 0 1038900 -389.44688 -389.44688 3.7038591e-07 3.497021e-07 3.3094245e-07 4.3051317e-07 -389.44688 0 1039000 -389.44688 -389.44688 2.6754948e-08 3.7594882e-08 1.4230377e-08 2.8439586e-08 -389.44688 0 1039050 -389.44688 -389.44688 1.8479005e-10 -8.6753261e-10 1.417993e-09 3.909746e-12 -389.44688 0 Loop time of 0.350479 on 1 procs for 639 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 = -389.446821773 -389.44688052 -389.44688052 Force two-norm initial, final = 0.128623 3.80348e-12 Force max component initial, final = 0.118421 1.68376e-12 Final line search alpha, max atom move = 1 1.68376e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29837 | 0.29837 | 0.29837 | 0.0 | 85.13 Neigh | 0.0047667 | 0.0047667 | 0.0047667 | 0.0 | 1.36 Comm | 0.011585 | 0.011585 | 0.011585 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.13 Other | | 0.03522 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1039050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039050 -389.43211 -389.43211 52.058963 30.430982 -0.91833578 126.66424 -389.43211 0 1039100 -389.43219 -389.43219 1.4985442 -2.7008537 7.176104 0.020382263 -389.43219 0 1039200 -389.4322 -389.4322 1.4997055 1.1634556 2.1762755 1.1593853 -389.4322 0 1039300 -389.4322 -389.4322 0.070789425 0.076099314 0.07196304 0.064305921 -389.4322 0 1039400 -389.4322 -389.4322 0.012324248 -0.031690193 0.010971989 0.057690947 -389.4322 0 1039500 -389.4322 -389.4322 -0.0064009019 -0.0010727539 0.0011413158 -0.019271268 -389.4322 0 1039600 -389.4322 -389.4322 -2.4103901e-06 -1.7329063e-05 -9.4377864e-07 1.1041671e-05 -389.4322 0 1039700 -389.4322 -389.4322 9.0895205e-09 4.1599728e-08 5.1003595e-07 -5.2436712e-07 -389.4322 0 1039710 -389.4322 -389.4322 3.9471963e-08 1.2277925e-07 -1.177855e-08 7.4151904e-09 -389.4322 0 Loop time of 0.369445 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432111416 -389.432204412 -389.432204412 Force two-norm initial, final = 0.155722 1.99782e-10 Force max component initial, final = 0.150391 1.45786e-10 Final line search alpha, max atom move = 1 1.45786e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3043 | 0.3043 | 0.3043 | 0.0 | 82.37 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 4.02 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 3.43 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03705 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 1039710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039710 -389.42138 -389.42138 -33.343868 -198.06342 12.062078 85.969735 -389.42138 0 1039800 -389.42145 -389.42145 1.7204664 -0.34371679 4.0225734 1.4825427 -389.42145 0 1039900 -389.42145 -389.42145 0.52006471 0.3739781 -0.054844977 1.241061 -389.42145 0 1040000 -389.42145 -389.42145 0.85861164 1.115919 1.3806049 0.079310937 -389.42145 0 1040100 -389.42145 -389.42145 -0.025117782 -0.039114592 0.0087701972 -0.045008952 -389.42145 0 1040200 -389.42145 -389.42145 -0.00010890241 -0.0015546589 0.00068645366 0.00054149802 -389.42145 0 1040214 -389.42145 -389.42145 -0.0020439303 -0.00196201 -0.0020031652 -0.0021666156 -389.42145 0 Loop time of 0.271705 on 1 procs for 504 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 = -389.421376059 -389.421447171 -389.421447171 Force two-norm initial, final = 0.257105 5.23431e-06 Force max component initial, final = 0.235184 2.57219e-06 Final line search alpha, max atom move = 1 2.57219e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23081 | 0.23081 | 0.23081 | 0.0 | 84.95 Neigh | 0.0040128 | 0.0040128 | 0.0040128 | 0.0 | 1.48 Comm | 0.0089736 | 0.0089736 | 0.0089736 | 0.0 | 3.30 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.14 Other | | 0.02748 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040214 -389.42088 -389.42088 12.903682 -99.072352 35.045939 102.73746 -389.42088 0 1040300 -389.42094 -389.42094 -0.10585728 -0.23146305 0.15229118 -0.23839998 -389.42094 0 1040400 -389.42094 -389.42094 0.14877306 0.45421546 0.089850667 -0.097746951 -389.42094 0 1040500 -389.42094 -389.42094 0.22154259 0.37273493 0.05087076 0.24102208 -389.42094 0 1040600 -389.42094 -389.42094 -0.019339776 -0.0010295739 -0.011579703 -0.04541005 -389.42094 0 1040700 -389.42094 -389.42094 0.0076581059 0.0091503563 0.0065130393 0.0073109222 -389.42094 0 1040719 -389.42094 -389.42094 -0.00034699393 -0.00074239494 -0.00027901389 -1.9572978e-05 -389.42094 0 Loop time of 0.273044 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42087837 -389.420944031 -389.420944031 Force two-norm initial, final = 0.175116 1.17763e-06 Force max component initial, final = 0.121988 8.81659e-07 Final line search alpha, max atom move = 1 8.81659e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23135 | 0.23135 | 0.23135 | 0.0 | 84.73 Neigh | 0.0046239 | 0.0046239 | 0.0046239 | 0.0 | 1.69 Comm | 0.0090623 | 0.0090623 | 0.0090623 | 0.0 | 3.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.15 Other | | 0.02754 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040719 -389.42682 -389.42682 101.73064 103.4186 44.650896 157.12242 -389.42682 0 1040800 -389.42695 -389.42695 -0.43641868 -5.3065283 3.697089 0.30018325 -389.42695 0 1040900 -389.42696 -389.42696 -0.41833455 -0.76908962 -0.21122983 -0.2746842 -389.42696 0 1041000 -389.42696 -389.42696 -0.79823527 -0.74223318 -0.50543787 -1.1470348 -389.42696 0 1041100 -389.42696 -389.42696 -0.04390343 -0.29289063 -0.075376288 0.23655663 -389.42696 0 1041200 -389.42696 -389.42696 9.5614509e-05 7.018907e-05 -0.0002551774 0.00047183186 -389.42696 0 1041300 -389.42696 -389.42696 -0.00012968635 -0.00032216179 0.00050211912 -0.00056901639 -389.42696 0 1041400 -389.42696 -389.42696 6.2936991e-08 -1.9975783e-07 5.1792067e-08 3.3677674e-07 -389.42696 0 1041500 -389.42696 -389.42696 -6.4189664e-10 -4.3162388e-09 -1.6810326e-08 1.9200875e-08 -389.42696 0 1041600 -389.42696 -389.42696 -4.859022e-09 9.8615693e-09 -7.2264413e-09 -1.7212194e-08 -389.42696 0 1041690 -389.42696 -389.42696 7.6788739e-10 5.3704848e-09 -3.1991233e-09 1.3230059e-10 -389.42696 0 Loop time of 0.532195 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426819505 -389.426955749 -389.426955749 Force two-norm initial, final = 0.230349 7.78045e-12 Force max component initial, final = 0.186569 6.37746e-12 Final line search alpha, max atom move = 1 6.37746e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44547 | 0.44547 | 0.44547 | 0.0 | 83.70 Neigh | 0.014859 | 0.014859 | 0.014859 | 0.0 | 2.79 Comm | 0.017867 | 0.017867 | 0.017867 | 0.0 | 3.36 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.14 Other | | 0.05317 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1041690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041690 -389.43542 -389.43542 163.46804 218.92704 39.407288 232.0698 -389.43542 0 1041700 -389.43562 -389.43562 26.241718 13.989061 -6.1338281 70.869923 -389.43562 0 1041800 -389.4358 -389.4358 0.95072992 1.212547 0.6893341 0.95030863 -389.4358 0 1041900 -389.4358 -389.4358 -0.080656732 -0.58001579 0.039488136 0.29855746 -389.4358 0 1042000 -389.4358 -389.4358 0.0083814875 -0.050162237 -0.0084604923 0.083767191 -389.4358 0 1042100 -389.4358 -389.4358 0.00023713301 0.0007409307 0.00049910695 -0.00052863861 -389.4358 0 1042133 -389.4358 -389.4358 -0.0061922839 -0.0061380139 -0.0065579293 -0.0058809085 -389.4358 0 Loop time of 0.246278 on 1 procs for 443 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 = -389.435416091 -389.43580385 -389.43580385 Force two-norm initial, final = 0.383122 1.31703e-05 Force max component initial, final = 0.275601 7.79115e-06 Final line search alpha, max atom move = 1 7.79115e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20306 | 0.20306 | 0.20306 | 0.0 | 82.45 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 4.16 Comm | 0.0084164 | 0.0084164 | 0.0084164 | 0.0 | 3.42 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.03 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.12 Other | | 0.0242 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042133 -389.44613 -389.44613 164.48413 189.18656 18.478821 285.78701 -389.44613 0 1042200 -389.44671 -389.44671 21.055567 27.84421 23.667788 11.654705 -389.44671 0 1042300 -389.44675 -389.44675 3.753758 4.066744 1.7588432 5.4356868 -389.44675 0 1042400 -389.44675 -389.44675 0.21723868 0.19631666 0.14117165 0.31422773 -389.44675 0 1042500 -389.44675 -389.44675 -0.0062801348 -0.011267324 -0.0062593032 -0.0013137767 -389.44675 0 1042600 -389.44675 -389.44675 -0.0088283074 -0.00040315306 -0.034278127 0.0081963582 -389.44675 0 1042700 -389.44675 -389.44675 0.0046849805 0.0051231315 0.0043068133 0.0046249968 -389.44675 0 1042800 -389.44675 -389.44675 1.1178463e-05 1.083682e-05 1.2495189e-05 1.020338e-05 -389.44675 0 1042900 -389.44675 -389.44675 8.14415e-09 3.1476535e-09 1.5411922e-08 5.872874e-09 -389.44675 0 1042978 -389.44675 -389.44675 -3.0670785e-09 -1.6379462e-09 -1.5795106e-08 8.2318169e-09 -389.44675 0 Loop time of 0.465777 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446128994 -389.446752638 -389.446752638 Force two-norm initial, final = 0.409428 2.59088e-11 Force max component initial, final = 0.339478 1.87715e-11 Final line search alpha, max atom move = 1 1.87715e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3877 | 0.3877 | 0.3877 | 0.0 | 83.24 Neigh | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.33 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.14 Other | | 0.04615 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 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 : 1042978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042978 -389.45715 -389.45715 155.84423 118.67793 13.093067 335.76169 -389.45715 0 1043000 -389.45762 -389.45762 -22.263611 -17.677097 -34.64225 -14.471485 -389.45762 0 1043100 -389.45804 -389.45804 -21.5753 -25.147049 -24.056825 -15.522026 -389.45804 0 1043200 -389.45804 -389.45804 0.10543442 0.72335811 0.15121732 -0.55827217 -389.45804 0 1043300 -389.45804 -389.45804 0.23338657 -0.016186639 0.51028868 0.20605767 -389.45804 0 1043400 -389.45804 -389.45804 0.10572758 0.19784112 0.14970966 -0.030368022 -389.45804 0 1043500 -389.45804 -389.45804 9.2750989e-05 5.1133839e-05 -7.623726e-05 0.00030335639 -389.45804 0 1043600 -389.45804 -389.45804 -2.5425234e-05 -4.1383918e-06 -1.6611135e-08 -7.2120699e-05 -389.45804 0 1043700 -389.45804 -389.45804 -1.3565997e-07 -3.4971038e-07 4.272711e-07 -4.8454062e-07 -389.45804 0 1043800 -389.45804 -389.45804 -1.4735825e-08 -2.0173361e-08 -2.0929421e-08 -3.1046927e-09 -389.45804 0 1043900 -389.45804 -389.45804 -3.7622865e-08 -4.3441653e-08 -2.4646364e-08 -4.4780578e-08 -389.45804 0 1044000 -389.45804 -389.45804 -4.2357716e-09 -4.2703958e-09 -4.1477165e-09 -4.2892024e-09 -389.45804 0 1044021 -389.45804 -389.45804 4.4322451e-10 1.9184899e-10 -3.0937058e-10 1.4471951e-09 -389.45804 0 Loop time of 0.596737 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457153927 -389.458044935 -389.458044935 Force two-norm initial, final = 0.425266 2.01449e-12 Force max component initial, final = 0.398955 1.71925e-12 Final line search alpha, max atom move = 1 1.71925e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48056 | 0.48056 | 0.48056 | 0.0 | 80.53 Neigh | 0.036081 | 0.036081 | 0.036081 | 0.0 | 6.05 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 3.52 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05819 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044021 -389.46634 -389.46634 154.22374 71.296744 31.903182 359.4713 -389.46634 0 1044100 -389.46725 -389.46725 24.592686 6.8816955 43.675911 23.220453 -389.46725 0 1044200 -389.46731 -389.46731 0.86380241 2.0145045 -0.028574131 0.60547685 -389.46731 0 1044300 -389.46731 -389.46731 1.1185959 -0.2583501 2.0246205 1.5895172 -389.46731 0 1044400 -389.46732 -389.46732 -0.86318166 -1.8407104 -0.52708007 -0.22175452 -389.46732 0 1044500 -389.46732 -389.46732 0.0095546259 -0.045841652 0.032818501 0.041687029 -389.46732 0 1044600 -389.46732 -389.46732 -0.034114198 -0.029851154 -0.063266442 -0.009224999 -389.46732 0 1044700 -389.46732 -389.46732 0.0380674 0.03171068 0.052604637 0.029886884 -389.46732 0 1044800 -389.46732 -389.46732 0.0017161569 -0.0045629822 0.0021686026 0.0075428503 -389.46732 0 1044900 -389.46732 -389.46732 0.0026792907 0.0042946367 0.0059707966 -0.0022275612 -389.46732 0 1045000 -389.46732 -389.46732 0.0010333439 0.0009855897 0.0011642464 0.00095019544 -389.46732 0 1045100 -389.46732 -389.46732 1.6948678e-05 1.7155694e-05 1.7915731e-05 1.577461e-05 -389.46732 0 1045196 -389.46732 -389.46732 2.864573e-07 -1.2688549e-07 9.1360756e-07 7.2649819e-08 -389.46732 0 Loop time of 0.656396 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466335167 -389.467315691 -389.467315691 Force two-norm initial, final = 0.4392 1.12243e-09 Force max component initial, final = 0.42727 1.08641e-09 Final line search alpha, max atom move = 1 1.08641e-09 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53881 | 0.53881 | 0.53881 | 0.0 | 82.09 Neigh | 0.028331 | 0.028331 | 0.028331 | 0.0 | 4.32 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.13 Other | | 0.06547 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045196 -389.46682 -389.46682 -35.68376 -45.494632 25.399842 -86.956489 -389.46682 0 1045200 -389.46683 -389.46683 1.2326589 0.86241557 23.764531 -20.92897 -389.46683 0 1045300 -389.46687 -389.46687 -1.8721008 -0.53034012 -1.0633583 -4.0226039 -389.46687 0 1045400 -389.46688 -389.46688 0.04395154 0.017466167 0.097293565 0.017094889 -389.46688 0 1045500 -389.46688 -389.46688 0.023483782 0.13598247 -0.040510917 -0.025020206 -389.46688 0 1045600 -389.46688 -389.46688 -0.023372971 -0.037560919 0.042728799 -0.075286792 -389.46688 0 1045700 -389.46688 -389.46688 0.00063889809 0.00068940205 0.00062831991 0.00059897231 -389.46688 0 1045800 -389.46688 -389.46688 1.9248977e-05 2.092888e-05 1.7183851e-05 1.96342e-05 -389.46688 0 1045839 -389.46688 -389.46688 -3.3511689e-06 3.2788034e-06 -3.0664621e-06 -1.0265848e-05 -389.46688 0 Loop time of 0.346949 on 1 procs for 643 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 = -389.466820865 -389.466875279 -389.466875279 Force two-norm initial, final = 0.12098 1.34142e-08 Force max component initial, final = 0.10339 1.22065e-08 Final line search alpha, max atom move = 1 1.22065e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28938 | 0.28938 | 0.28938 | 0.0 | 83.41 Neigh | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 2.69 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 3.45 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.14 Other | | 0.03568 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 1045839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045839 -389.45145 -389.45145 -164.69429 -127.28612 5.8827687 -372.6795 -389.45145 0 1045900 -389.45253 -389.45253 11.742397 12.199509 5.7662318 17.261449 -389.45253 0 1046000 -389.4526 -389.4526 -0.47082082 -0.48644074 -0.54632439 -0.37969733 -389.4526 0 1046100 -389.4526 -389.4526 0.031761132 0.01214864 0.094480891 -0.011346136 -389.4526 0 1046200 -389.4526 -389.4526 -0.00098510745 0.0028336337 0.0026509275 -0.0084398835 -389.4526 0 1046300 -389.4526 -389.4526 0.00024495329 0.00055461512 0.00094866397 -0.00076841923 -389.4526 0 1046400 -389.4526 -389.4526 -2.6136898e-06 -1.6762106e-06 -5.0941847e-06 -1.0706741e-06 -389.4526 0 1046500 -389.4526 -389.4526 -2.4355106e-08 -1.1420107e-08 -2.9673569e-08 -3.1971644e-08 -389.4526 0 1046600 -389.4526 -389.4526 -2.3281312e-08 -2.4963001e-08 -2.3243148e-08 -2.1637785e-08 -389.4526 0 1046608 -389.4526 -389.4526 3.0890002e-09 2.0387619e-08 5.245575e-09 -1.6366193e-08 -389.4526 0 Loop time of 0.43707 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 = -389.451453072 -389.452603408 -389.452603408 Force two-norm initial, final = 0.470149 3.24449e-11 Force max component initial, final = 0.44308 2.42283e-11 Final line search alpha, max atom move = 1 2.42283e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34921 | 0.34921 | 0.34921 | 0.0 | 79.90 Neigh | 0.029032 | 0.029032 | 0.029032 | 0.0 | 6.64 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 3.57 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.13 Other | | 0.04258 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046608 -389.41964 -389.41964 -120.37186 -129.72049 7.659462 -239.05456 -389.41964 0 1046700 -389.42 -389.42 15.017036 24.234197 9.9883004 10.82861 -389.42 0 1046800 -389.42001 -389.42001 -1.9179116 -2.733937 -3.4869445 0.46714669 -389.42001 0 1046900 -389.42001 -389.42001 -0.55447028 -0.86723156 -0.70766385 -0.088515424 -389.42001 0 1047000 -389.42001 -389.42001 1.4956538 1.7157325 2.4250037 0.34622523 -389.42001 0 1047055 -389.42001 -389.42001 0.0017753265 0.011822603 -0.022906843 0.016410219 -389.42001 0 Loop time of 0.265251 on 1 procs for 447 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 = -389.419640544 -389.420008118 -389.420008118 Force two-norm initial, final = 0.325371 6.75766e-05 Force max component initial, final = 0.284106 2.72149e-05 Final line search alpha, max atom move = 1 2.72149e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 76.60 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 10.18 Comm | 0.0099981 | 0.0099981 | 0.0099981 | 0.0 | 3.77 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.14 Other | | 0.02465 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1047055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047055 -389.36098 -389.36098 -2.995772 -91.346157 0.58756587 81.771275 -389.36098 0 1047100 -389.36173 -389.36173 -0.83171424 -1.4595673 3.1271902 -4.1627656 -389.36173 0 1047200 -389.36173 -389.36173 -0.46129175 -0.25012919 -0.88674803 -0.24699805 -389.36173 0 1047300 -389.36174 -389.36174 -0.79898882 -0.94277993 -0.24916267 -1.2050239 -389.36174 0 1047400 -389.36174 -389.36174 -0.48086242 -0.17003668 -0.81888106 -0.45366951 -389.36174 0 1047500 -389.36174 -389.36174 -0.011878835 -0.079154952 0.13490641 -0.091387968 -389.36174 0 1047600 -389.36174 -389.36174 0.040621748 0.053725201 0.070232704 -0.0020926606 -389.36174 0 1047700 -389.36174 -389.36174 0.013032599 0.056659276 0.012081554 -0.029643031 -389.36174 0 1047800 -389.36174 -389.36174 -0.0022030272 -0.00091839906 -0.0052880471 -0.00040263546 -389.36174 0 1047900 -389.36174 -389.36174 -7.3729348e-06 -9.6627598e-06 -2.3110537e-06 -1.0144991e-05 -389.36174 0 1048000 -389.36174 -389.36174 6.1608827e-06 4.4514651e-06 5.8917788e-06 8.1394042e-06 -389.36174 0 1048005 -389.36174 -389.36174 -2.1863092e-08 -1.4516237e-08 1.7547935e-07 -2.2655239e-07 -389.36174 0 Loop time of 0.508351 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360978851 -389.361735391 -389.361735391 Force two-norm initial, final = 0.180124 6.52028e-10 Force max component initial, final = 0.108539 2.69165e-10 Final line search alpha, max atom move = 1 2.69165e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42848 | 0.42848 | 0.42848 | 0.0 | 84.29 Neigh | 0.010034 | 0.010034 | 0.010034 | 0.0 | 1.97 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 3.37 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.14 Other | | 0.05187 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1048005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048005 -389.2747 -389.2747 132.50513 -10.142353 9.1047277 398.553 -389.2747 0 1048100 -389.27788 -389.27788 -2.5085363 -2.4731406 -1.603575 -3.4488934 -389.27788 0 1048200 -389.2779 -389.2779 1.4807961 1.3176811 1.1763242 1.948383 -389.2779 0 1048300 -389.2779 -389.2779 0.33373267 0.46841641 0.025383811 0.5073978 -389.2779 0 1048400 -389.2779 -389.2779 0.090585945 0.063440451 0.0078796718 0.20043771 -389.2779 0 1048500 -389.2779 -389.2779 0.12574838 0.075427612 0.13273449 0.16908304 -389.2779 0 1048600 -389.2779 -389.2779 0.0057824612 -0.0039908001 0.015208159 0.0061300249 -389.2779 0 1048700 -389.2779 -389.2779 0.0029256195 0.0068060056 0.0052319896 -0.0032611365 -389.2779 0 1048784 -389.2779 -389.2779 3.2510863e-06 5.3764464e-07 -1.6257165e-06 1.0841331e-05 -389.2779 0 Loop time of 0.432564 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 = -389.274697541 -389.277896381 -389.277896381 Force two-norm initial, final = 0.51417 2.47137e-07 Force max component initial, final = 0.473579 5.5614e-08 Final line search alpha, max atom move = 1 5.5614e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35495 | 0.35495 | 0.35495 | 0.0 | 82.06 Neigh | 0.018787 | 0.018787 | 0.018787 | 0.0 | 4.34 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 3.47 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.14 Other | | 0.04312 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1048784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048784 -389.17057 -389.17057 251.22044 94.532502 45.231669 613.89716 -389.17057 0 1048800 -389.17558 -389.17558 -105.93864 -132.17901 -110.24214 -75.394756 -389.17558 0 1048900 -389.17599 -389.17599 3.2439284 3.8806235 3.4273498 2.4238119 -389.17599 0 1049000 -389.176 -389.176 -0.51777472 0.18583166 -0.8188612 -0.92029461 -389.176 0 1049100 -389.176 -389.176 0.76451622 1.024591 0.59468527 0.67427241 -389.176 0 1049200 -389.176 -389.176 -0.14644498 -0.32090075 -0.13948449 0.021050286 -389.176 0 1049300 -389.176 -389.176 0.1791233 0.23450591 0.42298697 -0.12012298 -389.176 0 1049400 -389.176 -389.176 0.0056338865 0.028438223 0.018821235 -0.030357798 -389.176 0 1049500 -389.176 -389.176 -0.07111312 -0.12306704 -0.071642538 -0.01862978 -389.176 0 1049600 -389.176 -389.176 -0.00021112144 0.0011375579 0.00056092381 -0.002331846 -389.176 0 1049700 -389.176 -389.176 -7.5535952e-05 -8.5146222e-05 -5.1076995e-05 -9.0384638e-05 -389.176 0 1049800 -389.176 -389.176 1.01197e-07 -9.3638314e-08 8.9180033e-08 3.0804927e-07 -389.176 0 1049900 -389.176 -389.176 1.9206211e-08 4.8895641e-08 1.0556263e-08 -1.8332725e-09 -389.176 0 1049922 -389.176 -389.176 2.8652521e-08 2.5878685e-08 3.3603869e-08 2.6475008e-08 -389.176 0 Loop time of 0.612727 on 1 procs for 1138 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 = -389.170568204 -389.175996303 -389.175996303 Force two-norm initial, final = 0.786556 5.98276e-11 Force max component initial, final = 0.729644 3.99508e-11 Final line search alpha, max atom move = 1 3.99508e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51154 | 0.51154 | 0.51154 | 0.0 | 83.49 Neigh | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.82 Comm | 0.020924 | 0.020924 | 0.020924 | 0.0 | 3.41 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.14 Other | | 0.06202 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1049922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049922 -389.05755 -389.05755 362.79839 240.76927 98.877783 748.74811 -389.05755 0 1050000 -389.06494 -389.06494 -16.979512 -31.849847 -32.812705 13.724017 -389.06494 0 1050100 -389.06506 -389.06506 -1.7996768 -2.4706502 -0.9424883 -1.9858919 -389.06506 0 1050200 -389.06506 -389.06506 0.066170012 0.032553718 0.08976284 0.076193478 -389.06506 0 1050300 -389.06506 -389.06506 0.001153882 0.001280919 0.0011024178 0.001078309 -389.06506 0 1050358 -389.06506 -389.06506 0.0008633562 0.00081301187 0.0010070472 0.0007700095 -389.06506 0 Loop time of 0.259772 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057550814 -389.0650604 -389.0650604 Force two-norm initial, final = 0.993953 1.80207e-06 Force max component initial, final = 0.890226 1.19783e-06 Final line search alpha, max atom move = 1 1.19783e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19786 | 0.19786 | 0.19786 | 0.0 | 76.17 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 10.50 Comm | 0.0098088 | 0.0098088 | 0.0098088 | 0.0 | 3.78 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.13 Other | | 0.02445 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14345 ave 14345 max 14345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14345 Ave neighs/atom = 123.664 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050358 -388.94545 -388.94545 430.56719 313.477 124.80861 853.41595 -388.94545 0 1050400 -388.95436 -388.95436 -66.983231 -41.12755 -40.788003 -119.03414 -388.95436 0 1050500 -388.95459 -388.95459 -2.1469792 1.1694552 -1.8803825 -5.7300104 -388.95459 0 1050600 -388.9546 -388.9546 0.81601137 1.6635896 0.098245667 0.68619885 -388.9546 0 1050700 -388.95461 -388.95461 0.81935489 -0.64615469 2.0740486 1.0301708 -388.95461 0 1050800 -388.95461 -388.95461 -0.0055304126 -0.011537966 0.047370831 -0.052424103 -388.95461 0 1050900 -388.95461 -388.95461 0.021668003 0.034784817 0.047520717 -0.017301525 -388.95461 0 1051000 -388.95461 -388.95461 -0.0040922454 -0.0081385813 0.013213355 -0.017351509 -388.95461 0 1051100 -388.95461 -388.95461 -0.00040653466 0.0086385504 -0.016589596 0.0067314417 -388.95461 0 1051200 -388.95461 -388.95461 0.005352781 0.0021530128 0.01138348 0.0025218506 -388.95461 0 1051300 -388.95461 -388.95461 -0.0012204242 -0.0029708076 0.0013457659 -0.0020362308 -388.95461 0 1051400 -388.95461 -388.95461 0.00028584753 0.00098470512 -0.0010026016 0.00087543904 -388.95461 0 1051500 -388.95461 -388.95461 -1.0656424e-05 1.607382e-06 9.4836485e-07 -3.4525018e-05 -388.95461 0 1051600 -388.95461 -388.95461 -9.9856889e-09 -4.8023223e-07 9.6152664e-08 3.541225e-07 -388.95461 0 1051700 -388.95461 -388.95461 4.2605487e-09 -5.2618916e-09 1.9296055e-08 -1.2525171e-09 -388.95461 0 1051728 -388.95461 -388.95461 1.7488544e-08 8.121531e-09 1.7950926e-08 2.6393174e-08 -388.95461 0 Loop time of 0.741043 on 1 procs for 1370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945451983 -388.954606003 -388.954606003 Force two-norm initial, final = 1.14337 3.98188e-11 Force max component initial, final = 1.01517 3.13976e-11 Final line search alpha, max atom move = 1 3.13976e-11 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 83.17 Neigh | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.97 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 3.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Other | | 0.07589 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051728 -388.83826 -388.83826 411.11014 270.08128 96.439128 866.81002 -388.83826 0 1051800 -388.84769 -388.84769 11.706727 -48.483797 43.475763 40.128215 -388.84769 0 1051900 -388.8478 -388.8478 1.8571113 2.0828378 4.0466478 -0.55815181 -388.8478 0 1052000 -388.8478 -388.8478 1.6495349 1.0356191 2.7770386 1.1359471 -388.8478 0 1052100 -388.8478 -388.8478 -0.0193707 -0.020126986 -0.034755269 -0.0032298438 -388.8478 0 1052200 -388.8478 -388.8478 -0.010557247 -0.03239042 -0.0063405799 0.0070592577 -388.8478 0 1052206 -388.8478 -388.8478 -0.022656541 -0.027302463 -0.020784104 -0.019883055 -388.8478 0 Loop time of 0.265378 on 1 procs for 478 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 = -388.838258253 -388.847803334 -388.847803334 Force two-norm initial, final = 1.13681 4.74187e-05 Force max component initial, final = 1.03172 3.25186e-05 Final line search alpha, max atom move = 1 3.25186e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21354 | 0.21354 | 0.21354 | 0.0 | 80.47 Neigh | 0.015037 | 0.015037 | 0.015037 | 0.0 | 5.67 Comm | 0.0095968 | 0.0095968 | 0.0095968 | 0.0 | 3.62 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.12 Other | | 0.02682 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052206 -388.73735 -388.73735 439.69906 312.53771 119.37421 887.18527 -388.73735 0 1052300 -388.74841 -388.74841 -1.71155 -4.47935 0.64924483 -1.3045449 -388.74841 0 1052400 -388.7486 -388.7486 -1.401777 -0.54040727 -0.56867293 -3.0962508 -388.7486 0 1052500 -388.7486 -388.7486 0.80928567 1.4464265 2.0077888 -1.0263583 -388.7486 0 1052600 -388.7486 -388.7486 0.006062269 -0.032134706 0.045698907 0.0046226059 -388.7486 0 1052653 -388.7486 -388.7486 -0.0067148315 0.0095747617 -0.059205563 0.029486306 -388.7486 0 Loop time of 0.253198 on 1 procs for 447 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 = -388.737352869 -388.748604137 -388.748604137 Force two-norm initial, final = 1.17666 9.78398e-05 Force max component initial, final = 1.05661 7.05691e-05 Final line search alpha, max atom move = 1 7.05691e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19887 | 0.19887 | 0.19887 | 0.0 | 78.54 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 7.76 Comm | 0.0093424 | 0.0093424 | 0.0093424 | 0.0 | 3.69 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.14 Other | | 0.02493 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1052653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052653 -388.75741 -388.75741 8.4887552 27.216002 21.722098 -23.471835 -388.75741 0 1052700 -388.75744 -388.75744 0.70447916 0.34841735 0.95216586 0.81285426 -388.75744 0 1052800 -388.75744 -388.75744 -0.12164893 -0.12786714 -0.17155111 -0.065528534 -388.75744 0 1052900 -388.75744 -388.75744 6.7330038e-05 -0.0036881777 0.0014684815 0.0024216864 -388.75744 0 1053000 -388.75744 -388.75744 -8.2378662e-06 0.00039460911 -8.6219355e-05 -0.00033310336 -388.75744 0 1053100 -388.75744 -388.75744 6.3121723e-09 -1.5463365e-09 9.7775695e-09 1.0705284e-08 -388.75744 0 1053163 -388.75744 -388.75744 1.9159935e-08 2.5271625e-08 2.8592209e-08 3.6159701e-09 -388.75744 0 Loop time of 0.269521 on 1 procs for 510 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 = -388.75741307 -388.757444618 -388.757444618 Force two-norm initial, final = 0.0529816 4.81418e-11 Force max component initial, final = 0.032439 3.40786e-11 Final line search alpha, max atom move = 1 3.40786e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2262 | 0.2262 | 0.2262 | 0.0 | 83.93 Neigh | 0.0052102 | 0.0052102 | 0.0052102 | 0.0 | 1.93 Comm | 0.0093729 | 0.0093729 | 0.0093729 | 0.0 | 3.48 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.13 Other | | 0.02832 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 1053163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053163 -388.66526 -388.66526 473.18653 394.85444 187.12381 837.58134 -388.66526 0 1053200 -388.67752 -388.67752 -85.920922 -148.60784 -99.819804 -9.3351272 -388.67752 0 1053300 -388.67906 -388.67906 -2.7642337 -10.750137 -3.9095987 6.3670345 -388.67906 0 1053400 -388.67911 -388.67911 0.14886319 0.25343522 0.16533087 0.027823477 -388.67911 0 1053500 -388.67911 -388.67911 -0.38852808 -0.35818759 -0.36792659 -0.43947008 -388.67911 0 1053600 -388.67911 -388.67911 -0.01876205 0.070399105 -0.059655293 -0.067029963 -388.67911 0 1053700 -388.67911 -388.67911 -1.6964539e-05 -0.001644267 -0.0016604904 0.0032538638 -388.67911 0 1053800 -388.67911 -388.67911 6.2877698e-05 0.0005738563 6.4695693e-05 -0.0004499189 -388.67911 0 1053900 -388.67911 -388.67911 -0.00016387632 -0.0001789875 -0.00015214703 -0.00016049444 -388.67911 0 1054000 -388.67911 -388.67911 4.429419e-07 4.6843616e-07 4.1358322e-07 4.4680632e-07 -388.67911 0 1054091 -388.67911 -388.67911 -4.0781783e-09 -4.2001068e-09 -5.205321e-09 -2.829107e-09 -388.67911 0 Loop time of 0.527561 on 1 procs for 928 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 = -388.665261032 -388.679112636 -388.679112636 Force two-norm initial, final = 1.16749 1.20496e-11 Force max component initial, final = 0.998311 6.21203e-12 Final line search alpha, max atom move = 1 6.21203e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41561 | 0.41561 | 0.41561 | 0.0 | 78.78 Neigh | 0.040936 | 0.040936 | 0.040936 | 0.0 | 7.76 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 3.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.13 Other | | 0.0511 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054091 -388.61631 -388.61631 402.5527 396.22463 203.58569 607.84776 -388.61631 0 1054100 -388.62276 -388.62276 -187.19393 -252.13738 -559.67883 250.23443 -388.62276 0 1054200 -388.63131 -388.63131 -0.84148379 1.9686032 -16.798239 12.305185 -388.63131 0 1054300 -388.63241 -388.63241 -7.8053662 0.35840864 -7.4510526 -16.323454 -388.63241 0 1054400 -388.63245 -388.63245 -3.6815323 1.8841054 -9.9966838 -2.9320184 -388.63245 0 1054500 -388.63245 -388.63245 0.65936713 0.66420205 0.70295065 0.6109487 -388.63245 0 1054600 -388.63245 -388.63245 0.0022659096 0.00044082805 0.0041952824 0.0021616182 -388.63245 0 1054700 -388.63245 -388.63245 0.006200149 0.0095867259 0.0069764491 0.0020372721 -388.63245 0 1054763 -388.63245 -388.63245 -4.1265623e-05 0.0002261308 -0.00015894009 -0.00019098758 -388.63245 0 Loop time of 0.402574 on 1 procs for 672 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 = -388.616313027 -388.632453269 -388.632453269 Force two-norm initial, final = 0.931346 1.04899e-06 Force max component initial, final = 0.725389 2.70358e-07 Final line search alpha, max atom move = 1 2.70358e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29941 | 0.29941 | 0.29941 | 0.0 | 74.37 Neigh | 0.050011 | 0.050011 | 0.050011 | 0.0 | 12.42 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 3.86 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.03704 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054763 -388.59964 -388.59964 330.57124 360.57534 116.67797 514.46042 -388.59964 0 1054800 -388.61018 -388.61018 -348.08789 -321.04908 -347.72177 -375.49281 -388.61018 0 1054900 -388.61401 -388.61401 -0.13182207 4.1994383 2.9322706 -7.5271751 -388.61401 0 1055000 -388.61426 -388.61426 4.1063223 -1.7406256 7.7903349 6.2692576 -388.61426 0 1055100 -388.61427 -388.61427 0.45327306 0.82310625 0.28409943 0.25261349 -388.61427 0 1055200 -388.61427 -388.61427 -0.16731673 0.036501503 -0.30005901 -0.23839269 -388.61427 0 1055300 -388.61427 -388.61427 -0.51727138 -0.62565999 -0.096768332 -0.82938581 -388.61427 0 1055400 -388.61427 -388.61427 -0.1378357 -0.10753691 -0.1924819 -0.11348831 -388.61427 0 1055500 -388.61427 -388.61427 -0.029239949 -0.030382117 -0.019138116 -0.038199615 -388.61427 0 1055600 -388.61427 -388.61427 -0.05926152 0.025400772 -0.12438201 -0.078803319 -388.61427 0 1055700 -388.61427 -388.61427 -0.03558703 -0.04505224 -0.031612197 -0.030096654 -388.61427 0 1055800 -388.61427 -388.61427 -0.060902413 -0.060004919 -0.066246322 -0.056456 -388.61427 0 1055900 -388.61427 -388.61427 -0.034354266 -0.034670665 -0.033611631 -0.034780501 -388.61427 0 1056000 -388.61427 -388.61427 -0.00069217769 -0.00080655709 -0.00056356639 -0.00070640957 -388.61427 0 1056097 -388.61427 -388.61427 2.6819828e-06 5.451939e-06 2.4470802e-06 1.4692916e-07 -388.61427 0 Loop time of 0.732845 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599636849 -388.614270042 -388.614270042 Force two-norm initial, final = 0.78734 5.08081e-08 Force max component initial, final = 0.614989 1.31185e-08 Final line search alpha, max atom move = 1 1.31185e-08 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59153 | 0.59153 | 0.59153 | 0.0 | 80.72 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 5.55 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 3.58 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.14 Other | | 0.07324 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056097 -388.61381 -388.61381 486.60936 538.46082 169.60824 751.75903 -388.61381 0 1056100 -388.6143 -388.6143 232.5399 236.90525 242.90145 217.81301 -388.6143 0 1056200 -388.63202 -388.63202 -52.090216 -61.179969 -58.08724 -37.003441 -388.63202 0 1056300 -388.63255 -388.63255 -0.15423968 0.52938531 -0.53062155 -0.46148281 -388.63255 0 1056400 -388.63256 -388.63256 -0.40421108 0.12656518 -1.1726619 -0.16653647 -388.63256 0 1056500 -388.63256 -388.63256 -0.17781975 -0.11991689 0.21512643 -0.62866879 -388.63256 0 1056600 -388.63256 -388.63256 0.04007271 0.0059250605 0.064382158 0.049910911 -388.63256 0 1056700 -388.63256 -388.63256 0.038241637 0.14847852 -0.011228432 -0.022525181 -388.63256 0 1056730 -388.63256 -388.63256 0.0061605732 0.034408538 0.0013886994 -0.017315518 -388.63256 0 Loop time of 0.360824 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613814727 -388.632557443 -388.632557443 Force two-norm initial, final = 1.14103 4.98731e-05 Force max component initial, final = 0.900347 4.12707e-05 Final line search alpha, max atom move = 1 4.12707e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27866 | 0.27866 | 0.27866 | 0.0 | 77.23 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 9.21 Comm | 0.013538 | 0.013538 | 0.013538 | 0.0 | 3.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.13 Other | | 0.03486 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 117 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 : 1056730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056730 -388.65282 -388.65282 189.74857 219.69408 63.931909 285.61973 -388.65282 0 1056800 -388.65429 -388.65429 -1.9172862 -1.547366 -0.52496439 -3.6795283 -388.65429 0 1056900 -388.65438 -388.65438 0.42761079 0.43450541 0.56876544 0.27956151 -388.65438 0 1057000 -388.65438 -388.65438 -0.15031218 0.30142839 -0.48451405 -0.26785089 -388.65438 0 1057100 -388.65438 -388.65438 -0.21935305 -0.13372829 -0.25972629 -0.26460458 -388.65438 0 1057200 -388.65438 -388.65438 -0.00033402587 -0.0014924016 -0.025041857 0.025532181 -388.65438 0 1057300 -388.65438 -388.65438 -0.0021722211 -0.0025070971 -0.0029571691 -0.0010523969 -388.65438 0 1057400 -388.65438 -388.65438 -9.7899986e-06 -9.0802286e-06 -1.1751872e-05 -8.5378946e-06 -388.65438 0 1057500 -388.65438 -388.65438 -2.3596602e-10 2.1799881e-07 -1.4988609e-07 -6.8820615e-08 -388.65438 0 1057600 -388.65438 -388.65438 3.7080128e-09 4.147311e-09 3.5885913e-09 3.3881359e-09 -388.65438 0 1057700 -388.65438 -388.65438 9.4581743e-09 -2.1327961e-08 1.7480965e-08 3.2221519e-08 -388.65438 0 1057759 -388.65438 -388.65438 2.47696e-09 -4.9356829e-10 5.1208535e-09 2.8035949e-09 -388.65438 0 Loop time of 0.557263 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652816873 -388.654382323 -388.654382323 Force two-norm initial, final = 0.446062 7.43794e-12 Force max component initial, final = 0.342735 6.14817e-12 Final line search alpha, max atom move = 1 6.14817e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45312 | 0.45312 | 0.45312 | 0.0 | 81.31 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 4.63 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 3.60 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.14 Other | | 0.05743 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057759 -388.66713 -388.66713 111.90297 132.03058 38.504995 165.17335 -388.66713 0 1057800 -388.66752 -388.66752 7.4703285 -4.0901044 23.605765 2.8953254 -388.66752 0 1057900 -388.6676 -388.6676 -0.87718555 -1.64821 -0.85725601 -0.12609068 -388.6676 0 1058000 -388.6676 -388.6676 -0.16693265 0.052898277 -0.50844937 -0.045246861 -388.6676 0 1058100 -388.6676 -388.6676 -0.06732316 -0.11334454 0.026734653 -0.11535959 -388.6676 0 1058200 -388.6676 -388.6676 0.0015437106 0.00051166858 -0.0023405794 0.0064600425 -388.6676 0 1058300 -388.6676 -388.6676 2.9335843e-07 -4.185097e-06 -4.6134708e-05 5.1199881e-05 -388.6676 0 1058400 -388.6676 -388.6676 -3.1213551e-05 -2.7406182e-05 -3.4581888e-05 -3.1652583e-05 -388.6676 0 1058500 -388.6676 -388.6676 1.3757802e-08 1.3321267e-08 -1.990589e-08 4.785803e-08 -388.6676 0 1058502 -388.6676 -388.6676 4.4517093e-07 2.8949941e-07 5.6116398e-07 4.8484939e-07 -388.6676 0 Loop time of 0.405731 on 1 procs for 743 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 = -388.667129576 -388.667601794 -388.667601794 Force two-norm initial, final = 0.261827 9.84317e-10 Force max component initial, final = 0.198297 6.73897e-10 Final line search alpha, max atom move = 1 6.73897e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32716 | 0.32716 | 0.32716 | 0.0 | 80.63 Neigh | 0.02188 | 0.02188 | 0.02188 | 0.0 | 5.39 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.62 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.14 Other | | 0.04135 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1058502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058502 -388.66918 -388.66918 14.432937 17.04931 5.0443796 21.205121 -388.66918 0 1058600 -388.66919 -388.66919 0.89484783 0.9856384 0.36203131 1.3368738 -388.66919 0 1058700 -388.66919 -388.66919 0.021137799 0.07150215 -0.034030095 0.025941343 -388.66919 0 1058800 -388.66919 -388.66919 0.011158842 -0.017455817 0.035529342 0.015403001 -388.66919 0 1058900 -388.66919 -388.66919 -0.0012980124 0.00799872 -0.0064414268 -0.0054513304 -388.66919 0 1059000 -388.66919 -388.66919 -2.9253284e-07 6.3324166e-06 -3.01892e-06 -4.1910952e-06 -388.66919 0 1059100 -388.66919 -388.66919 1.3522049e-06 1.370436e-06 1.715355e-06 9.708238e-07 -388.66919 0 1059200 -388.66919 -388.66919 -6.082685e-08 -4.423145e-08 -1.9554114e-08 -1.1869499e-07 -388.66919 0 1059285 -388.66919 -388.66919 2.4321199e-08 -8.8249465e-09 4.2295747e-08 3.9492798e-08 -388.66919 0 Loop time of 0.414717 on 1 procs for 783 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 = -388.669180725 -388.669188332 -388.669188332 Force two-norm initial, final = 0.0337104 7.07687e-11 Force max component initial, final = 0.0254642 5.07927e-11 Final line search alpha, max atom move = 1 5.07927e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35539 | 0.35539 | 0.35539 | 0.0 | 85.70 Neigh | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.28 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.14 Other | | 0.0436 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1059285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059285 -388.65845 -388.65845 -85.510564 -102.70463 -29.267603 -124.55946 -388.65845 0 1059300 -388.65865 -388.65865 26.75173 87.696292 32.35568 -39.796782 -388.65865 0 1059400 -388.65873 -388.65873 -1.3352804 -5.6376784 6.3546279 -4.7227906 -388.65873 0 1059500 -388.65873 -388.65873 0.33654182 0.39623266 0.29610583 0.31728696 -388.65873 0 1059600 -388.65873 -388.65873 -0.0038827013 -0.0047309344 -0.025388807 0.018471638 -388.65873 0 1059700 -388.65873 -388.65873 -9.0806103e-05 0.001034615 0.00022576612 -0.0015327994 -388.65873 0 1059767 -388.65873 -388.65873 1.621094e-05 2.0725632e-05 1.5256143e-05 1.2651046e-05 -388.65873 0 Loop time of 0.269127 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658451496 -388.658730359 -388.658730359 Force two-norm initial, final = 0.199803 7.94721e-08 Force max component initial, final = 0.149582 2.48861e-08 Final line search alpha, max atom move = 1 2.48861e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21928 | 0.21928 | 0.21928 | 0.0 | 81.48 Neigh | 0.012995 | 0.012995 | 0.012995 | 0.0 | 4.83 Comm | 0.0094578 | 0.0094578 | 0.0094578 | 0.0 | 3.51 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.13 Other | | 0.02699 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1059767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059767 -388.63761 -388.63761 -163.7549 -195.25514 -55.327826 -240.68173 -388.63761 0 1059800 -388.63858 -388.63858 -12.600701 4.2000127 -37.282585 -4.7195321 -388.63858 0 1059900 -388.63873 -388.63873 5.668407 3.13126 8.7425815 5.1313795 -388.63873 0 1060000 -388.63875 -388.63875 0.74878307 -0.49219136 -0.438512 3.1770526 -388.63875 0 1060100 -388.63875 -388.63875 0.03367817 0.033520044 0.0049805896 0.062533877 -388.63875 0 1060200 -388.63875 -388.63875 0.00051971491 0.00054394697 0.001031056 -1.5858298e-05 -388.63875 0 1060300 -388.63875 -388.63875 0.00014284791 0.00013019786 0.00015070383 0.00014764205 -388.63875 0 1060330 -388.63875 -388.63875 2.7489865e-07 1.447017e-07 -7.3078799e-07 1.4107822e-06 -388.63875 0 Loop time of 0.317752 on 1 procs for 563 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 = -388.637606421 -388.638747223 -388.638747223 Force two-norm initial, final = 0.383449 8.22987e-09 Force max component initial, final = 0.288973 1.99669e-09 Final line search alpha, max atom move = 1 1.99669e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2549 | 0.2549 | 0.2549 | 0.0 | 80.22 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 6.40 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 3.54 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.13 Other | | 0.0308 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1060330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060330 -388.61143 -388.61143 -271.79783 -367.28837 -73.090357 -375.01477 -388.61143 0 1060400 -388.61511 -388.61511 -1.9438658 -1.8455832 -2.7260295 -1.2599848 -388.61511 0 1060500 -388.61529 -388.61529 0.23622161 2.5556515 -1.8307645 -0.016222117 -388.61529 0 1060600 -388.61529 -388.61529 -0.27595084 0.46484103 -1.3990788 0.1063853 -388.61529 0 1060700 -388.6153 -388.6153 3.0214349 3.3993631 3.5115608 2.1533807 -388.6153 0 1060800 -388.6153 -388.6153 0.098490772 -0.031495251 0.14697405 0.17999352 -388.6153 0 1060900 -388.6153 -388.6153 0.01829512 0.065873179 0.0047471597 -0.015734978 -388.6153 0 1061000 -388.6153 -388.6153 0.003247194 -0.0079876447 0.0073417313 0.010387495 -388.6153 0 1061100 -388.6153 -388.6153 0.00010813345 0.00012110547 0.0001153866 8.7908286e-05 -388.6153 0 1061200 -388.6153 -388.6153 1.2903499e-06 1.54238e-06 1.0835741e-06 1.2450956e-06 -388.6153 0 1061300 -388.6153 -388.6153 -2.2161314e-08 -9.6898796e-08 3.3813795e-08 -3.3989399e-09 -388.6153 0 1061302 -388.6153 -388.6153 -4.1351914e-09 -1.3173062e-08 3.9704532e-09 -3.2029648e-09 -388.6153 0 Loop time of 0.550401 on 1 procs for 972 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611427063 -388.615295825 -388.615295825 Force two-norm initial, final = 0.644274 2.66306e-11 Force max component initial, final = 0.45007 1.58014e-11 Final line search alpha, max atom move = 1 1.58014e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44274 | 0.44274 | 0.44274 | 0.0 | 80.44 Neigh | 0.033928 | 0.033928 | 0.033928 | 0.0 | 6.16 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 3.52 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.13 Other | | 0.0535 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061302 -388.59824 -388.59824 -418.49188 -502.08679 -181.60017 -571.78867 -388.59824 0 1061400 -388.6211 -388.6211 -217.89779 -91.648724 -305.67813 -256.36651 -388.6211 0 1061500 -388.62423 -388.62423 -12.389941 -11.625155 -14.595184 -10.949484 -388.62423 0 1061600 -388.6243 -388.6243 -0.56455652 -0.55020413 -0.58002922 -0.5634362 -388.6243 0 1061700 -388.62431 -388.62431 2.7774941 4.7142675 1.1741998 2.4440149 -388.62431 0 1061800 -388.62431 -388.62431 1.140544 0.6664944 1.5181667 1.236971 -388.62431 0 1061900 -388.62431 -388.62431 0.098078637 0.067686405 -0.38991655 0.61646606 -388.62431 0 1062000 -388.62431 -388.62431 -0.36928333 0.094388118 -0.71862731 -0.48361079 -388.62431 0 1062100 -388.62431 -388.62431 -0.26562079 -0.020887861 -0.54825147 -0.22772305 -388.62431 0 1062200 -388.62431 -388.62431 -0.0151285 -0.060700018 0.011001802 0.0043127142 -388.62431 0 1062300 -388.62431 -388.62431 -0.022250951 -0.0084063663 -0.048961162 -0.009385324 -388.62431 0 1062400 -388.62431 -388.62431 0.0036278747 0.0017931029 0.0042442111 0.0048463101 -388.62431 0 1062500 -388.62431 -388.62431 -3.4012874e-05 -4.3977728e-05 -3.6334864e-05 -2.172603e-05 -388.62431 0 1062600 -388.62431 -388.62431 6.9656829e-08 3.2684763e-08 5.4770504e-07 -3.7141931e-07 -388.62431 0 1062700 -388.62431 -388.62431 -8.5285419e-08 -7.6680091e-08 -7.9765472e-08 -9.9410693e-08 -388.62431 0 1062800 -388.62431 -388.62431 -1.2133929e-08 -1.349388e-08 -1.3686879e-08 -9.2210283e-09 -388.62431 0 1062858 -388.62431 -388.62431 -5.0976897e-09 -7.9605452e-10 -6.3046419e-09 -8.1923728e-09 -388.62431 0 Loop time of 0.871487 on 1 procs for 1556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598243727 -388.62431142 -388.62431142 Force two-norm initial, final = 0.951058 1.31418e-11 Force max component initial, final = 0.685588 9.82654e-12 Final line search alpha, max atom move = 1 9.82654e-12 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70657 | 0.70657 | 0.70657 | 0.0 | 81.08 Neigh | 0.047548 | 0.047548 | 0.047548 | 0.0 | 5.46 Comm | 0.030495 | 0.030495 | 0.030495 | 0.0 | 3.50 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.13 Other | | 0.08557 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062858 -388.65481 -388.65481 -407.56879 -369.68987 -132.63999 -720.3765 -388.65481 0 1062900 -388.66681 -388.66681 -47.198929 -34.776903 84.111131 -190.93102 -388.66681 0 1063000 -388.6679 -388.6679 -6.6388155 -3.4240714 -7.3697767 -9.1225984 -388.6679 0 1063100 -388.66792 -388.66792 -2.1868183 -3.2829405 -0.73296934 -2.544545 -388.66792 0 1063200 -388.66792 -388.66792 0.86154333 1.9377378 0.58195342 0.064938731 -388.66792 0 1063300 -388.66792 -388.66792 -0.091082065 0.023425835 -0.2626079 -0.034064132 -388.66792 0 1063400 -388.66792 -388.66792 -0.026231073 0.013794205 -0.092409275 -7.8149896e-05 -388.66792 0 1063500 -388.66792 -388.66792 -0.0038435778 -0.0016576943 -0.0054587637 -0.0044142752 -388.66792 0 1063600 -388.66792 -388.66792 2.8778469e-05 1.4049321e-05 5.0304881e-05 2.1981205e-05 -388.66792 0 1063681 -388.66792 -388.66792 -2.5708242e-07 -2.5225575e-07 -2.2561545e-07 -2.9337606e-07 -388.66792 0 Loop time of 0.47064 on 1 procs for 823 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 = -388.654810198 -388.667923525 -388.667923525 Force two-norm initial, final = 1.0039 2.54706e-09 Force max component initial, final = 0.861124 6.4971e-10 Final line search alpha, max atom move = 0.5 3.24855e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37365 | 0.37365 | 0.37365 | 0.0 | 79.39 Neigh | 0.034419 | 0.034419 | 0.034419 | 0.0 | 7.31 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 3.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04501 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 121 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063681 -388.72233 -388.72233 -487.62295 -410.31207 -225.06079 -827.496 -388.72233 0 1063700 -388.73368 -388.73368 1.4447955 17.627728 -16.129211 2.8358696 -388.73368 0 1063800 -388.73808 -388.73808 -4.2072432 -2.6036169 -2.2082498 -7.8098629 -388.73808 0 1063900 -388.73816 -388.73816 -2.1773353 -1.2408556 -3.6311233 -1.6600269 -388.73816 0 1064000 -388.73816 -388.73816 -0.67508963 0.32235435 -0.69146911 -1.6561541 -388.73816 0 1064100 -388.73816 -388.73816 -0.67328974 -1.3530504 -0.33015898 -0.33665983 -388.73816 0 1064200 -388.73816 -388.73816 -0.1647194 -0.27137767 -0.10589665 -0.11688388 -388.73816 0 1064300 -388.73816 -388.73816 -0.023988518 -0.02696411 -0.015676739 -0.029324704 -388.73816 0 1064400 -388.73816 -388.73816 0.00031798145 0.004469875 -0.0076781135 0.0041621828 -388.73816 0 1064500 -388.73816 -388.73816 -0.0017968457 -0.0042025105 0.0014312856 -0.0026193121 -388.73816 0 1064593 -388.73816 -388.73816 8.9767887e-06 9.8161068e-06 8.4727654e-06 8.6414939e-06 -388.73816 0 Loop time of 0.504526 on 1 procs for 912 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 = -388.722334058 -388.738162839 -388.738162839 Force two-norm initial, final = 1.16391 2.36253e-08 Force max component initial, final = 0.988054 1.17047e-08 Final line search alpha, max atom move = 1 1.17047e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41409 | 0.41409 | 0.41409 | 0.0 | 82.08 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 4.48 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 3.45 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.04969 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1064593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064593 -388.82048 -388.82048 -347.53696 -294.9452 -180.55814 -567.10754 -388.82048 0 1064600 -388.82665 -388.82665 -169.75376 -198.25019 -141.98877 -169.02231 -388.82665 0 1064700 -388.83089 -388.83089 24.819641 44.680212 39.801724 -10.023014 -388.83089 0 1064800 -388.83107 -388.83107 -0.38900222 -0.026711802 0.93348737 -2.0737822 -388.83107 0 1064900 -388.83108 -388.83108 -0.69514802 0.93622069 -1.4568232 -1.5648415 -388.83108 0 1065000 -388.83108 -388.83108 -0.0032995376 -0.034932985 -0.0048304107 0.029864783 -388.83108 0 1065100 -388.83108 -388.83108 -0.17254626 -0.09819603 -0.22476718 -0.19467557 -388.83108 0 1065200 -388.83108 -388.83108 -0.014197767 0.017429652 -0.021958124 -0.038064829 -388.83108 0 1065300 -388.83108 -388.83108 -0.022643954 -0.077754853 -0.039244179 0.049067169 -388.83108 0 1065400 -388.83108 -388.83108 -7.6133425e-05 -0.0012290928 9.7338343e-05 0.00090335416 -388.83108 0 1065416 -388.83108 -388.83108 -0.0062522956 -0.006796672 -0.005383774 -0.0065764408 -388.83108 0 Loop time of 0.481656 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.820476244 -388.831076843 -388.831076843 Force two-norm initial, final = 0.831963 1.30005e-05 Force max component initial, final = 0.676251 8.09708e-06 Final line search alpha, max atom move = 1 8.09708e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38021 | 0.38021 | 0.38021 | 0.0 | 78.94 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 7.72 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 3.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04607 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 122 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 : 1065416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065416 -388.92766 -388.92766 -367.13306 -227.09314 -130.60404 -743.70202 -388.92766 0 1065500 -388.94194 -388.94194 3.5118562 -9.8250904 -1.7515659 22.112225 -388.94194 0 1065600 -388.9421 -388.9421 -2.1006147 -1.6341942 -2.2376559 -2.4299939 -388.9421 0 1065700 -388.94211 -388.94211 0.5838138 0.10802521 0.92550308 0.71791311 -388.94211 0 1065800 -388.94211 -388.94211 0.018816656 0.14432873 0.053518364 -0.14139712 -388.94211 0 1065900 -388.94211 -388.94211 0.11149537 0.34045527 0.3044902 -0.31045936 -388.94211 0 1066000 -388.94211 -388.94211 0.029577142 0.030748073 0.034490138 0.023493214 -388.94211 0 1066100 -388.94211 -388.94211 0.035510659 0.036736131 0.040156566 0.029639279 -388.94211 0 1066124 -388.94211 -388.94211 0.016041634 0.036414571 0.035099954 -0.023389621 -388.94211 0 Loop time of 0.414169 on 1 procs for 708 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 = -388.92766214 -388.942108718 -388.942108718 Force two-norm initial, final = 0.97913 7.43923e-05 Force max component initial, final = 0.886032 4.33272e-05 Final line search alpha, max atom move = 1 4.33272e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33038 | 0.33038 | 0.33038 | 0.0 | 79.77 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 7.07 Comm | 0.014631 | 0.014631 | 0.014631 | 0.0 | 3.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.13 Other | | 0.0393 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 99 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 : 1066124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066124 -389.06053 -389.06053 -395.68343 -231.44526 -113.37485 -842.23017 -389.06053 0 1066200 -389.07223 -389.07223 -5.4584131 0.39158424 -3.1600526 -13.606771 -389.07223 0 1066300 -389.07246 -389.07246 -27.331533 -28.776238 -53.441466 0.22310455 -389.07246 0 1066400 -389.07254 -389.07254 -0.35841626 -10.552717 6.8334169 2.6440511 -389.07254 0 1066500 -389.07254 -389.07254 0.26809451 0.20225578 0.30680729 0.29522046 -389.07254 0 1066600 -389.07254 -389.07254 0.11752505 0.20091016 0.042410649 0.10925433 -389.07254 0 1066700 -389.07254 -389.07254 0.19450399 0.12287026 0.26439495 0.19624677 -389.07254 0 1066800 -389.07254 -389.07254 0.022034457 0.067898089 -0.010703906 0.0089091873 -389.07254 0 1066900 -389.07254 -389.07254 0.00092427375 0.0005390069 0.00080314628 0.0014306681 -389.07254 0 1067000 -389.07254 -389.07254 0.00010682888 9.3461064e-05 0.00013687499 9.0150578e-05 -389.07254 0 1067100 -389.07254 -389.07254 4.7493758e-06 1.0008182e-05 5.2073146e-06 -9.6736977e-07 -389.07254 0 1067200 -389.07254 -389.07254 4.4336028e-07 -9.0523686e-06 5.2802749e-06 5.1021746e-06 -389.07254 0 1067300 -389.07254 -389.07254 2.4424994e-09 6.4416068e-09 1.2911555e-08 -1.2025664e-08 -389.07254 0 1067335 -389.07254 -389.07254 4.0336656e-08 3.8217722e-08 5.054353e-08 3.2248716e-08 -389.07254 0 Loop time of 0.715678 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060525979 -389.072541553 -389.072541553 Force two-norm initial, final = 1.09285 8.78726e-11 Force max component initial, final = 1.00226 6.0095e-11 Final line search alpha, max atom move = 1 6.0095e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 79.48 Neigh | 0.052146 | 0.052146 | 0.052146 | 0.0 | 7.29 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 3.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.13 Other | | 0.06825 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067335 -389.19879 -389.19879 -349.30089 -188.18623 -109.18805 -750.52839 -389.19879 0 1067400 -389.20787 -389.20787 -121.45973 -187.93707 -61.702836 -114.73929 -389.20787 0 1067500 -389.20822 -389.20822 -2.2648034 2.9236629 0.47140197 -10.189475 -389.20822 0 1067600 -389.20823 -389.20823 -0.068164504 -0.27865842 -0.59406526 0.66823017 -389.20823 0 1067700 -389.20823 -389.20823 0.041135377 0.059749733 -0.0061597437 0.069816142 -389.20823 0 1067800 -389.20823 -389.20823 0.13099812 0.0037014638 0.41528618 -0.025993288 -389.20823 0 1067900 -389.20823 -389.20823 0.012643875 0.04533666 0.016072461 -0.023477496 -389.20823 0 1068000 -389.20823 -389.20823 0.0044425072 0.0094151353 0.00096961807 0.0029427683 -389.20823 0 1068100 -389.20823 -389.20823 -0.00023476595 -0.00034256858 -0.0013606494 0.00099892013 -389.20823 0 1068200 -389.20823 -389.20823 -0.00011634773 -0.00011723472 -7.3617163e-05 -0.00015819131 -389.20823 0 1068300 -389.20823 -389.20823 -1.1095979e-06 -1.1828471e-06 -2.2687926e-07 -1.9190675e-06 -389.20823 0 1068400 -389.20823 -389.20823 -2.9850756e-09 -1.6224158e-08 1.3421074e-08 -6.1521425e-09 -389.20823 0 1068449 -389.20823 -389.20823 -2.5090413e-09 1.6340615e-09 -3.6999758e-09 -5.4612095e-09 -389.20823 0 Loop time of 0.643621 on 1 procs for 1114 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198791496 -389.208234084 -389.208234084 Force two-norm initial, final = 0.978615 1.11053e-11 Force max component initial, final = 0.892401 6.49435e-12 Final line search alpha, max atom move = 1 6.49435e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51972 | 0.51972 | 0.51972 | 0.0 | 80.75 Neigh | 0.039506 | 0.039506 | 0.039506 | 0.0 | 6.14 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 3.46 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.13 Other | | 0.06114 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068449 -389.3329 -389.3329 -244.90321 -65.338108 -46.732702 -622.63881 -389.3329 0 1068500 -389.33957 -389.33957 7.9874275 6.1695715 10.162811 7.6298998 -389.33957 0 1068600 -389.33987 -389.33987 -0.55091012 1.9307306 -2.4177313 -1.1657296 -389.33987 0 1068700 -389.33987 -389.33987 0.050175665 -0.49197183 0.64952654 -0.0070277112 -389.33987 0 1068800 -389.33987 -389.33987 -0.1492575 -0.096683113 -0.19499746 -0.15609194 -389.33987 0 1068837 -389.33987 -389.33987 -0.014736223 -0.024993673 -0.001280277 -0.01793472 -389.33987 0 Loop time of 0.234048 on 1 procs for 388 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 = -389.332897123 -389.339872343 -389.339872343 Force two-norm initial, final = 0.79544 3.92154e-05 Force max component initial, final = 0.739865 2.96792e-05 Final line search alpha, max atom move = 1 2.96792e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18118 | 0.18118 | 0.18118 | 0.0 | 77.41 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 9.76 Comm | 0.0083644 | 0.0083644 | 0.0083644 | 0.0 | 3.57 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.12 Other | | 0.02133 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 80 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 : 1068837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068837 -389.45167 -389.45167 -127.32456 64.995783 5.1952054 -452.16466 -389.45167 0 1068900 -389.45585 -389.45585 -7.0513738 -13.25069 3.2688362 -11.172268 -389.45585 0 1069000 -389.456 -389.456 1.1975169 0.89208657 1.5519498 1.1485143 -389.456 0 1069100 -389.45601 -389.45601 -0.70354934 -0.64563941 -0.8370444 -0.6279642 -389.45601 0 1069200 -389.45601 -389.45601 0.0070765875 0.046774417 -0.027726297 0.0021816422 -389.45601 0 1069300 -389.45601 -389.45601 0.0019344438 -0.0053722447 0.016157801 -0.0049822249 -389.45601 0 1069342 -389.45601 -389.45601 9.1313816e-05 -0.0003238689 8.2719255e-05 0.00051509109 -389.45601 0 Loop time of 0.295302 on 1 procs for 505 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 = -389.451671771 -389.456011858 -389.456011858 Force two-norm initial, final = 0.586679 9.00349e-07 Force max component initial, final = 0.537057 6.11985e-07 Final line search alpha, max atom move = 1 6.11985e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23556 | 0.23556 | 0.23556 | 0.0 | 79.77 Neigh | 0.021263 | 0.021263 | 0.021263 | 0.0 | 7.20 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 3.50 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.14 Other | | 0.02769 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 74 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 : 1069342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069342 -389.54416 -389.54416 -79.827418 100.87114 36.457235 -376.81063 -389.54416 0 1069400 -389.54645 -389.54645 -7.9580454 -8.6690696 -3.1064158 -12.098651 -389.54645 0 1069500 -389.54648 -389.54648 0.35908908 -2.4124834 3.2884797 0.20127093 -389.54648 0 1069600 -389.54648 -389.54648 0.036806301 -1.2921835 -0.66170899 2.0643114 -389.54648 0 1069700 -389.54648 -389.54648 -0.073280494 -0.060874316 -0.076072408 -0.082894757 -389.54648 0 1069753 -389.54648 -389.54648 0.0066036053 0.0047228967 0.0042705876 0.010817331 -389.54648 0 Loop time of 0.243624 on 1 procs for 411 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 = -389.544163823 -389.546481644 -389.546481644 Force two-norm initial, final = 0.492915 3.57708e-05 Force max component initial, final = 0.447441 1.28489e-05 Final line search alpha, max atom move = 1 1.28489e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19229 | 0.19229 | 0.19229 | 0.0 | 78.93 Neigh | 0.019657 | 0.019657 | 0.019657 | 0.0 | 8.07 Comm | 0.0086474 | 0.0086474 | 0.0086474 | 0.0 | 3.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.13 Other | | 0.02267 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1069753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069753 -389.60364 -389.60364 -96.076224 19.098065 45.113992 -352.44073 -389.60364 0 1069800 -389.60493 -389.60493 4.3483976 3.8208445 1.5897035 7.6346447 -389.60493 0 1069900 -389.60498 -389.60498 -0.60791493 2.040536 -4.5409609 0.67668015 -389.60498 0 1070000 -389.60499 -389.60499 -0.54625126 -0.15380047 -0.029320291 -1.455633 -389.60499 0 1070100 -389.60499 -389.60499 0.46637981 0.47000517 0.32794471 0.60118956 -389.60499 0 1070200 -389.60499 -389.60499 -0.068378618 0.069041667 -0.18798655 -0.086190969 -389.60499 0 1070300 -389.60499 -389.60499 -0.0023206207 0.024415567 -0.04195648 0.010579051 -389.60499 0 1070400 -389.60499 -389.60499 -0.16662574 -0.064283196 -0.19927192 -0.23632212 -389.60499 0 1070441 -389.60499 -389.60499 -0.048740794 -0.052688301 -0.041654128 -0.051879953 -389.60499 0 Loop time of 0.392003 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 = -389.603636271 -389.604986367 -389.604986367 Force two-norm initial, final = 0.435028 0.000119724 Force max component initial, final = 0.418457 6.25385e-05 Final line search alpha, max atom move = 1 6.25385e-05 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32013 | 0.32013 | 0.32013 | 0.0 | 81.67 Neigh | 0.020315 | 0.020315 | 0.020315 | 0.0 | 5.18 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.0376 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1070441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070441 -389.63287 -389.63287 -26.972308 -16.920691 62.469068 -126.4653 -389.63287 0 1070500 -389.63301 -389.63301 5.4176991 13.212852 0.096107503 2.9441379 -389.63301 0 1070600 -389.63302 -389.63302 0.77374853 1.4906141 0.89930806 -0.068676569 -389.63302 0 1070700 -389.63302 -389.63302 1.2023601 0.88036187 0.23618913 2.4905292 -389.63302 0 1070800 -389.63302 -389.63302 0.54658378 1.3599474 0.042869348 0.23693458 -389.63302 0 1070900 -389.63302 -389.63302 -0.34207716 -0.40909879 -0.70564012 0.088507433 -389.63302 0 1071000 -389.63302 -389.63302 -0.1354674 -0.1024008 -0.10216815 -0.20183325 -389.63302 0 1071100 -389.63302 -389.63302 -0.1746181 -0.10377166 -0.32859904 -0.091483581 -389.63302 0 1071200 -389.63302 -389.63302 0.0027576166 -0.015944478 0.012333673 0.011883655 -389.63302 0 1071300 -389.63302 -389.63302 0.00097436044 0.0019339176 -0.00035642853 0.0013455923 -389.63302 0 1071400 -389.63302 -389.63302 0.0013531503 0.0037320563 0.00024242654 8.4967915e-05 -389.63302 0 1071500 -389.63302 -389.63302 8.3151105e-07 -2.3533528e-05 -3.1897082e-05 5.7925143e-05 -389.63302 0 1071600 -389.63302 -389.63302 1.6521478e-07 1.5616238e-07 -4.3889471e-08 3.8337143e-07 -389.63302 0 1071691 -389.63302 -389.63302 3.6063118e-09 1.8930497e-09 2.1277224e-09 6.7981634e-09 -389.63302 0 Loop time of 0.68733 on 1 procs for 1250 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.632867159 -389.633017789 -389.633017789 Force two-norm initial, final = 0.171565 9.85799e-12 Force max component initial, final = 0.150133 8.07133e-12 Final line search alpha, max atom move = 1 8.07133e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58358 | 0.58358 | 0.58358 | 0.0 | 84.91 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 1.49 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 3.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.13 Other | | 0.06965 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 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 : 1071691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071691 -389.63614 -389.63614 2.9519293 -46.814791 65.852586 -10.182008 -389.63614 0 1071700 -389.63615 -389.63615 0.36756968 0.62318379 0.17186719 0.30765806 -389.63615 0 1071800 -389.63615 -389.63615 0.065238953 0.027180575 0.12528537 0.043250911 -389.63615 0 1071900 -389.63615 -389.63615 -0.001800071 -0.0041230653 -0.00098159676 -0.00029555104 -389.63615 0 1071991 -389.63615 -389.63615 0.00069630221 0.0018207003 0.00087861577 -0.00061040946 -389.63615 0 Loop time of 0.162578 on 1 procs for 300 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 = -389.636140527 -389.636146797 -389.636146797 Force two-norm initial, final = 0.0966906 2.54739e-06 Force max component initial, final = 0.0781734 2.16151e-06 Final line search alpha, max atom move = 1 2.16151e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14045 | 0.14045 | 0.14045 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053029 | 0.0053029 | 0.0053029 | 0.0 | 3.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.14 Other | | 0.01657 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071991 -389.61983 -389.61983 33.176017 -66.752029 76.72421 89.55587 -389.61983 0 1072000 -389.61989 -389.61989 -2.5456727 5.9665885 -11.061248 -2.5423584 -389.61989 0 1072100 -389.61991 -389.61991 0.26541199 0.22829667 0.27655814 0.29138118 -389.61991 0 1072200 -389.61991 -389.61991 -0.0089275594 -0.013082452 -0.0087228003 -0.0049774258 -389.61991 0 1072300 -389.61991 -389.61991 0.00018332648 0.00017151128 0.00019824297 0.00018022519 -389.61991 0 1072400 -389.61991 -389.61991 2.9158466e-06 3.3347139e-06 1.634706e-06 3.7781199e-06 -389.61991 0 1072500 -389.61991 -389.61991 -2.0803559e-08 -1.1500117e-08 -3.5280168e-08 -1.5630391e-08 -389.61991 0 1072600 -389.61991 -389.61991 1.2100077e-09 3.2700529e-09 3.3126308e-09 -2.9526606e-09 -389.61991 0 Loop time of 0.333112 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619825251 -389.619913851 -389.619913851 Force two-norm initial, final = 0.163053 7.72957e-12 Force max component initial, final = 0.106312 3.93229e-12 Final line search alpha, max atom move = 1 3.93229e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28487 | 0.28487 | 0.28487 | 0.0 | 85.52 Neigh | 0.0029509 | 0.0029509 | 0.0029509 | 0.0 | 0.89 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 3.31 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.13 Other | | 0.03376 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1072600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072600 -389.59065 -389.59065 42.025102 -113.15188 70.647739 168.57945 -389.59065 0 1072700 -389.59091 -389.59091 -0.60401503 0.3422616 -0.97953961 -1.1747671 -389.59091 0 1072800 -389.59091 -389.59091 0.27463627 0.69584668 0.40429216 -0.27623004 -389.59091 0 1072900 -389.59091 -389.59091 0.1380478 0.26627517 0.061774307 0.086093928 -389.59091 0 1073000 -389.59091 -389.59091 0.15522671 0.15368221 0.1292842 0.18271373 -389.59091 0 1073100 -389.59091 -389.59091 0.00093188994 0.0043696374 -0.0059118897 0.0043379221 -389.59091 0 1073137 -389.59091 -389.59091 -0.0050853082 -0.0020249804 -0.0069559187 -0.0062750255 -389.59091 0 Loop time of 0.3022 on 1 procs for 537 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 = -389.590653142 -389.590913317 -389.590913317 Force two-norm initial, final = 0.259247 1.81319e-05 Force max component initial, final = 0.200129 8.25776e-06 Final line search alpha, max atom move = 1 8.25776e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25081 | 0.25081 | 0.25081 | 0.0 | 82.99 Neigh | 0.01163 | 0.01163 | 0.01163 | 0.0 | 3.85 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 3.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.13 Other | | 0.02922 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1073137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073137 -389.555 -389.555 14.041379 -191.84323 39.775299 194.19207 -389.555 0 1073200 -389.5553 -389.5553 -0.74088691 -1.690621 -1.0718786 0.5398389 -389.5553 0 1073300 -389.55531 -389.55531 -0.90767781 -1.4450622 -1.3916211 0.11364992 -389.55531 0 1073400 -389.55531 -389.55531 -0.98161119 -0.23717889 -1.9132546 -0.79440006 -389.55531 0 1073500 -389.55531 -389.55531 0.65006713 0.57977539 0.68534985 0.68507615 -389.55531 0 1073600 -389.55531 -389.55531 0.047929942 0.065490783 0.050815176 0.027483868 -389.55531 0 1073700 -389.55531 -389.55531 0.022816353 0.083574854 -0.053626945 0.038501152 -389.55531 0 1073800 -389.55531 -389.55531 0.0063470414 0.0065973043 0.013118839 -0.00067501921 -389.55531 0 1073900 -389.55531 -389.55531 0.00018457938 0.00039241357 -0.0025822479 0.0027435725 -389.55531 0 1074000 -389.55531 -389.55531 -2.7284058e-07 -6.6041791e-06 -6.1671094e-07 6.4023683e-06 -389.55531 0 1074004 -389.55531 -389.55531 7.9397124e-08 -6.9452467e-08 3.343029e-07 -2.6659065e-08 -389.55531 0 Loop time of 0.477579 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554998989 -389.555310661 -389.555310661 Force two-norm initial, final = 0.33072 3.32878e-09 Force max component initial, final = 0.230547 7.5743e-10 Final line search alpha, max atom move = 1 7.5743e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40546 | 0.40546 | 0.40546 | 0.0 | 84.90 Neigh | 0.0084348 | 0.0084348 | 0.0084348 | 0.0 | 1.77 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.26 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.14 Other | | 0.04733 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1074004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074004 -389.51758 -389.51758 -47.560052 -241.37476 -17.479585 116.17419 -389.51758 0 1074100 -389.51775 -389.51775 -0.27788399 -0.48943386 -0.19974861 -0.1444695 -389.51775 0 1074200 -389.51775 -389.51775 0.076650799 -0.17884715 0.1218026 0.28699695 -389.51775 0 1074300 -389.51775 -389.51775 -0.0034987842 -0.063669256 0.010896976 0.042275927 -389.51775 0 1074400 -389.51775 -389.51775 0.00072453198 0.0013350303 -0.00064022811 0.0014787938 -389.51775 0 1074500 -389.51775 -389.51775 6.5772201e-05 6.7401012e-05 7.4958205e-05 5.4957386e-05 -389.51775 0 1074600 -389.51775 -389.51775 5.0674824e-06 5.8281032e-06 5.3844963e-06 3.9898476e-06 -389.51775 0 1074636 -389.51775 -389.51775 -5.1282455e-08 -5.9005653e-08 -3.8578597e-07 2.9094426e-07 -389.51775 0 Loop time of 0.347859 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 = -389.51757662 -389.517750176 -389.517750176 Force two-norm initial, final = 0.320191 9.76875e-10 Force max component initial, final = 0.286569 4.57998e-10 Final line search alpha, max atom move = 1 4.57998e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29525 | 0.29525 | 0.29525 | 0.0 | 84.88 Neigh | 0.0063238 | 0.0063238 | 0.0063238 | 0.0 | 1.82 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 3.27 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.13 Other | | 0.0344 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1074636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074636 -389.48131 -389.48131 -43.989043 -161.00771 -49.377676 78.418254 -389.48131 0 1074700 -389.4814 -389.4814 -2.4131361 -4.6703924 -3.4237695 0.85475375 -389.4814 0 1074800 -389.4814 -389.4814 -0.40477777 -1.2336659 0.0093564836 0.0099761124 -389.4814 0 1074900 -389.4814 -389.4814 -0.6489586 -0.28174955 -1.2169064 -0.44821979 -389.4814 0 1075000 -389.4814 -389.4814 -1.1230116 -1.5861669 -0.79357462 -0.98929333 -389.4814 0 1075100 -389.4814 -389.4814 -0.0079899203 -0.0017920226 -0.0061607918 -0.016016946 -389.4814 0 1075200 -389.4814 -389.4814 -0.00012407018 0.00016758579 -0.00011619297 -0.00042360337 -389.4814 0 1075300 -389.4814 -389.4814 -8.1810305e-06 -1.0682177e-05 -3.8664851e-06 -9.9944292e-06 -389.4814 0 1075400 -389.4814 -389.4814 -8.2836501e-09 1.2225862e-07 -1.7814493e-07 3.1035355e-08 -389.4814 0 1075500 -389.4814 -389.4814 -2.1590757e-08 1.3273727e-07 -9.7480863e-08 -1.0002868e-07 -389.4814 0 1075519 -389.4814 -389.4814 1.0859834e-08 4.740269e-09 6.3521477e-09 2.1487085e-08 -389.4814 0 Loop time of 0.482855 on 1 procs for 883 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 = -389.481305488 -389.48140467 -389.48140467 Force two-norm initial, final = 0.2225 2.76446e-11 Force max component initial, final = 0.191148 2.55043e-11 Final line search alpha, max atom move = 1 2.55043e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41303 | 0.41303 | 0.41303 | 0.0 | 85.54 Neigh | 0.0051935 | 0.0051935 | 0.0051935 | 0.0 | 1.08 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.14 Other | | 0.04825 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1075519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075519 -389.4505 -389.4505 46.460209 34.011545 -34.864711 140.23379 -389.4505 0 1075600 -389.45069 -389.45069 1.4959622 0.76678294 0.11775739 3.6033463 -389.45069 0 1075700 -389.45069 -389.45069 0.50578994 0.31773892 -0.073124119 1.272755 -389.45069 0 1075800 -389.45069 -389.45069 0.16857615 0.10124847 0.080553406 0.32392657 -389.45069 0 1075900 -389.45069 -389.45069 0.33926515 0.40988208 0.23847909 0.36943429 -389.45069 0 1076000 -389.45069 -389.45069 -5.1896833e-05 0.00064107257 -0.00034077989 -0.00045598318 -389.45069 0 1076100 -389.45069 -389.45069 -1.8210089e-06 -2.5920384e-05 3.0902301e-05 -1.0444944e-05 -389.45069 0 1076200 -389.45069 -389.45069 -1.467065e-08 3.0273452e-07 -2.0797791e-06 1.7330326e-06 -389.45069 0 1076300 -389.45069 -389.45069 -9.4714269e-07 -1.1448053e-06 -9.1764542e-07 -7.7897731e-07 -389.45069 0 1076400 -389.45069 -389.45069 2.0985676e-08 2.6057294e-08 1.1558761e-08 2.5340973e-08 -389.45069 0 1076500 -389.45069 -389.45069 1.1294358e-08 1.7874197e-08 1.0480568e-08 5.5283098e-09 -389.45069 0 1076518 -389.45069 -389.45069 6.0102366e-08 4.395365e-08 7.598573e-08 6.0367718e-08 -389.45069 0 Loop time of 0.549798 on 1 procs for 999 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 = -389.450498096 -389.450690135 -389.450690135 Force two-norm initial, final = 0.180628 1.31442e-10 Force max component initial, final = 0.166478 9.02252e-11 Final line search alpha, max atom move = 1 9.02252e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 84.88 Neigh | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 1.81 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 3.27 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05437 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 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 : 1076518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076518 -389.42993 -389.42993 91.579492 152.96555 -28.21456 149.98748 -389.42993 0 1076600 -389.43012 -389.43012 10.310005 15.891229 9.9387826 5.100004 -389.43012 0 1076700 -389.43012 -389.43012 0.0050080369 0.020023585 -0.0033018538 -0.0016976204 -389.43012 0 1076800 -389.43012 -389.43012 0.0020907899 0.0011946162 0.0017680329 0.0033097207 -389.43012 0 1076856 -389.43012 -389.43012 1.7257521e-05 -0.00024272324 0.00036386941 -6.9373604e-05 -389.43012 0 Loop time of 0.189774 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 = -389.429930891 -389.43012193 -389.43012193 Force two-norm initial, final = 0.258876 7.52891e-07 Force max component initial, final = 0.181607 4.32128e-07 Final line search alpha, max atom move = 1 4.32128e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15849 | 0.15849 | 0.15849 | 0.0 | 83.51 Neigh | 0.0060012 | 0.0060012 | 0.0060012 | 0.0 | 3.16 Comm | 0.006331 | 0.006331 | 0.006331 | 0.0 | 3.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.13 Other | | 0.01867 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1076856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076856 -389.41589 -389.41589 35.658211 21.192558 -27.758857 113.54093 -389.41589 0 1076900 -389.41596 -389.41596 12.856014 11.4787 19.038603 8.0507385 -389.41596 0 1077000 -389.41596 -389.41596 -0.38721749 -0.40237654 -0.60524605 -0.15402988 -389.41596 0 1077100 -389.41596 -389.41596 0.0069658224 0.009944538 0.0064665164 0.0044864128 -389.41596 0 1077200 -389.41596 -389.41596 4.9602206e-05 0.00027090535 1.4543705e-05 -0.00013664244 -389.41596 0 1077249 -389.41596 -389.41596 1.2981027e-06 -3.5649504e-05 5.9287421e-06 3.361507e-05 -389.41596 0 Loop time of 0.221052 on 1 procs for 393 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 = -389.415889489 -389.415963524 -389.415963524 Force two-norm initial, final = 0.14203 6.01299e-08 Force max component initial, final = 0.134817 4.23314e-08 Final line search alpha, max atom move = 1 4.23314e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18578 | 0.18578 | 0.18578 | 0.0 | 84.04 Neigh | 0.0054252 | 0.0054252 | 0.0054252 | 0.0 | 2.45 Comm | 0.0073545 | 0.0073545 | 0.0073545 | 0.0 | 3.33 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.13 Other | | 0.02216 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1077249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077249 -389.40256 -389.40256 35.213346 -4.3567971 -3.7382714 113.73511 -389.40256 0 1077300 -389.40263 -389.40263 0.0023386573 3.4409085 -0.29892164 -3.1349709 -389.40263 0 1077400 -389.40263 -389.40263 -0.27213632 -0.40934019 0.012761482 -0.41983026 -389.40263 0 1077500 -389.40263 -389.40263 -0.39221917 -0.36333117 -0.65026628 -0.16306006 -389.40263 0 1077600 -389.40263 -389.40263 -0.2081735 -0.23658621 -0.18126314 -0.20667117 -389.40263 0 1077700 -389.40263 -389.40263 0.0042389928 0.01299099 -0.018823549 0.018549538 -389.40263 0 1077800 -389.40263 -389.40263 -0.0090874868 -0.014886999 -0.0069087249 -0.0054667361 -389.40263 0 1077900 -389.40263 -389.40263 0.0012090614 0.0053724074 -0.004258003 0.00251278 -389.40263 0 1078000 -389.40263 -389.40263 0.00035045684 0.00092714886 -0.00027758098 0.00040180263 -389.40263 0 1078100 -389.40263 -389.40263 1.7732326e-08 2.4185957e-07 1.2161897e-07 -3.1028156e-07 -389.40263 0 1078176 -389.40263 -389.40263 -1.5585874e-08 -1.7557492e-08 -1.6101101e-08 -1.3099027e-08 -389.40263 0 Loop time of 0.504015 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402563083 -389.402630958 -389.402630958 Force two-norm initial, final = 0.136004 3.24159e-11 Force max component initial, final = 0.135055 2.08502e-11 Final line search alpha, max atom move = 1 2.08502e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42579 | 0.42579 | 0.42579 | 0.0 | 84.48 Neigh | 0.0093069 | 0.0093069 | 0.0093069 | 0.0 | 1.85 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 3.37 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.0512 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1078176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078176 -389.39419 -389.39419 -19.997167 -145.36899 5.2332241 80.14427 -389.39419 0 1078200 -389.39424 -389.39424 1.1701532 -0.32453448 1.437478 2.3975162 -389.39424 0 1078300 -389.39425 -389.39425 -0.77615685 -0.35358369 -1.0331875 -0.94169932 -389.39425 0 1078400 -389.39425 -389.39425 -0.16696703 -0.19063824 -0.18104021 -0.12922264 -389.39425 0 1078500 -389.39425 -389.39425 0.00024044537 0.1177369 -0.095154929 -0.021860631 -389.39425 0 1078600 -389.39425 -389.39425 0.000146412 -0.00024964967 0.0040494997 -0.003360614 -389.39425 0 1078700 -389.39425 -389.39425 0.00016670922 0.00028299362 0.00010884585 0.0001082882 -389.39425 0 1078800 -389.39425 -389.39425 2.0775134e-06 0.0001329846 1.7052134e-05 -0.00014380419 -389.39425 0 1078900 -389.39425 -389.39425 -2.1353825e-07 7.1661662e-06 8.6179569e-06 -1.6424738e-05 -389.39425 0 1079000 -389.39425 -389.39425 1.4583746e-08 -2.4795166e-09 5.5832506e-08 -9.601751e-09 -389.39425 0 1079100 -389.39425 -389.39425 1.9605958e-09 8.6453425e-10 2.7386745e-09 2.2785786e-09 -389.39425 0 1079200 -389.39425 -389.39425 3.2670337e-09 5.9091223e-09 4.2771227e-09 -3.8514381e-10 -389.39425 0 1079215 -389.39425 -389.39425 -2.8888259e-09 -4.6663627e-09 -6.8374829e-10 -3.3163668e-09 -389.39425 0 Loop time of 0.554877 on 1 procs for 1039 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 = -389.394192868 -389.394246552 -389.394246552 Force two-norm initial, final = 0.197721 1.01963e-11 Force max component initial, final = 0.172628 5.54231e-12 Final line search alpha, max atom move = 1 5.54231e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47712 | 0.47712 | 0.47712 | 0.0 | 85.99 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.41 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 3.24 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.14 Other | | 0.0566 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 1079215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079215 -389.39597 -389.39597 -12.603314 -115.98292 6.9310967 71.241879 -389.39597 0 1079300 -389.39603 -389.39603 -0.40242887 -0.3206965 -0.50006755 -0.38652256 -389.39603 0 1079400 -389.39603 -389.39603 0.042474353 -0.048731869 0.09810172 0.078053206 -389.39603 0 1079500 -389.39603 -389.39603 0.010584103 0.022885081 0.018044729 -0.0091775019 -389.39603 0 1079600 -389.39603 -389.39603 0.00010038894 -0.0022627978 -2.0372257e-05 0.0025843369 -389.39603 0 1079700 -389.39603 -389.39603 -3.6702637e-05 -0.00061390634 0.00096030781 -0.00045650938 -389.39603 0 1079800 -389.39603 -389.39603 -2.1672118e-07 7.0440707e-07 -3.3820577e-07 -1.0163648e-06 -389.39603 0 1079900 -389.39603 -389.39603 1.2638985e-08 8.7854715e-09 6.8309479e-09 2.2300537e-08 -389.39603 0 1080000 -389.39603 -389.39603 -5.4440971e-09 -1.0886054e-08 9.5559481e-09 -1.5002185e-08 -389.39603 0 1080001 -389.39603 -389.39603 1.16302e-08 9.6202614e-09 1.7086848e-08 8.1834909e-09 -389.39603 0 Loop time of 0.421547 on 1 procs for 786 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395972063 -389.396032478 -389.396032478 Force two-norm initial, final = 0.163503 2.70386e-11 Force max component initial, final = 0.137729 2.02897e-11 Final line search alpha, max atom move = 1 2.02897e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36046 | 0.36046 | 0.36046 | 0.0 | 85.51 Neigh | 0.0039749 | 0.0039749 | 0.0039749 | 0.0 | 0.94 Comm | 0.01381 | 0.01381 | 0.01381 | 0.0 | 3.28 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.04265 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1080001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080001 -389.40515 -389.40515 83.050776 94.656186 22.38911 132.10703 -389.40515 0 1080100 -389.40524 -389.40524 1.4938042 -0.35691295 4.6592062 0.17911932 -389.40524 0 1080200 -389.40524 -389.40524 -0.38247988 -0.35281942 -0.23944504 -0.55517519 -389.40524 0 1080300 -389.40524 -389.40524 -0.014153894 -0.03143741 -0.023789225 0.012764952 -389.40524 0 1080400 -389.40524 -389.40524 0.0014911276 0.030716071 0.01364198 -0.039884668 -389.40524 0 1080500 -389.40524 -389.40524 -2.14143e-05 2.0544685e-05 9.2219847e-05 -0.00017700743 -389.40524 0 1080600 -389.40524 -389.40524 -8.0541707e-06 -2.130847e-06 -7.9401719e-06 -1.4091493e-05 -389.40524 0 1080700 -389.40524 -389.40524 -2.15215e-06 -2.4198031e-08 -2.1722149e-06 -4.2600369e-06 -389.40524 0 1080800 -389.40524 -389.40524 1.468748e-08 8.2599281e-09 -1.1822394e-08 4.7624905e-08 -389.40524 0 1080840 -389.40524 -389.40524 -7.6703095e-09 -1.119457e-08 -4.0039847e-09 -7.8123736e-09 -389.40524 0 Loop time of 0.453386 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405149487 -389.405242199 -389.405242199 Force two-norm initial, final = 0.195724 2.1002e-11 Force max component initial, final = 0.156875 1.32941e-11 Final line search alpha, max atom move = 1 1.32941e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38564 | 0.38564 | 0.38564 | 0.0 | 85.06 Neigh | 0.0063875 | 0.0063875 | 0.0063875 | 0.0 | 1.41 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.14 Other | | 0.0457 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1080840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080840 -389.41789 -389.41789 143.81416 209.78544 23.999846 197.65717 -389.41789 0 1080900 -389.41812 -389.41812 -0.96691571 -2.0280376 -1.9063524e-05 -0.87269051 -389.41812 0 1081000 -389.41813 -389.41813 -0.01455332 -0.32220043 -1.7506278 2.0291683 -389.41813 0 1081100 -389.41813 -389.41813 0.05871733 0.13709058 0.19002697 -0.15096556 -389.41813 0 1081200 -389.41813 -389.41813 0.015992953 0.07016488 -0.10726334 0.085077322 -389.41813 0 1081300 -389.41813 -389.41813 0.0083839597 0.017073148 0.0069607152 0.0011180157 -389.41813 0 1081400 -389.41813 -389.41813 0.00014943939 0.00013732954 0.00016226287 0.00014872577 -389.41813 0 1081500 -389.41813 -389.41813 2.0446558e-07 -4.9908104e-07 4.4615207e-07 6.6632571e-07 -389.41813 0 1081600 -389.41813 -389.41813 3.6171957e-10 3.7529912e-10 6.0360613e-09 -5.3262017e-09 -389.41813 0 1081700 -389.41813 -389.41813 -2.9780733e-09 -3.3452965e-09 -8.6024326e-09 3.0135093e-09 -389.41813 0 1081744 -389.41813 -389.41813 2.9060694e-09 9.6461663e-09 7.383778e-10 -1.6663358e-09 -389.41813 0 Loop time of 0.501036 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417893542 -389.418131916 -389.418131916 Force two-norm initial, final = 0.344297 1.26881e-11 Force max component initial, final = 0.249145 1.14563e-11 Final line search alpha, max atom move = 1 1.14563e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41568 | 0.41568 | 0.41568 | 0.0 | 82.96 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.65 Comm | 0.016924 | 0.016924 | 0.016924 | 0.0 | 3.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.13 Other | | 0.04937 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1081744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081744 -389.43239 -389.43239 156.70184 187.83291 23.849056 258.42355 -389.43239 0 1081800 -389.43281 -389.43281 6.4654912 1.8757265 4.4993589 13.021388 -389.43281 0 1081900 -389.43284 -389.43284 1.1261345 -1.213119 1.5073147 3.0842077 -389.43284 0 1082000 -389.43284 -389.43284 0.91000852 1.8073185 1.5024844 -0.57977727 -389.43284 0 1082100 -389.43284 -389.43284 0.69711651 0.64874483 0.81176576 0.63083895 -389.43284 0 1082200 -389.43284 -389.43284 0.05543336 0.082172692 0.0071692895 0.076958099 -389.43284 0 1082300 -389.43284 -389.43284 0.091869305 0.10287753 0.2003316 -0.02760122 -389.43284 0 1082400 -389.43284 -389.43284 0.091225922 0.095698864 0.12448465 0.053494254 -389.43284 0 1082500 -389.43284 -389.43284 0.045282114 0.023563779 0.077545877 0.034736686 -389.43284 0 1082600 -389.43284 -389.43284 1.140981e-05 1.5431775e-05 -3.3136979e-07 1.9129026e-05 -389.43284 0 1082700 -389.43284 -389.43284 6.207173e-06 5.3420256e-06 3.7882812e-06 9.4912122e-06 -389.43284 0 1082800 -389.43284 -389.43284 5.7034262e-08 8.3449084e-08 5.0825724e-08 3.6827977e-08 -389.43284 0 Loop time of 0.58364 on 1 procs for 1056 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432394638 -389.432844843 -389.432844843 Force two-norm initial, final = 0.381774 1.28917e-10 Force max component initial, final = 0.306971 9.91388e-11 Final line search alpha, max atom move = 1 9.91388e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4871 | 0.4871 | 0.4871 | 0.0 | 83.46 Neigh | 0.017814 | 0.017814 | 0.017814 | 0.0 | 3.05 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 3.36 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.05824 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 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 : 1082800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082800 -389.44672 -389.44672 161.84132 122.87919 25.305201 337.33956 -389.44672 0 1082900 -389.44755 -389.44755 -2.6763556 0.28124359 -6.4062612 -1.9040493 -389.44755 0 1083000 -389.44758 -389.44758 -0.030646155 0.066258904 -0.13964506 -0.018552308 -389.44758 0 1083100 -389.44758 -389.44758 0.0045640618 -0.022943905 0.030660892 0.005975199 -389.44758 0 1083200 -389.44758 -389.44758 -0.0003288866 0.011765836 -0.00078106746 -0.011971428 -389.44758 0 1083300 -389.44758 -389.44758 -4.8927498e-05 -2.275559e-05 0.00014991837 -0.00027394527 -389.44758 0 1083400 -389.44758 -389.44758 -6.1013742e-06 -6.1936978e-06 -6.3533898e-06 -5.7570349e-06 -389.44758 0 1083500 -389.44758 -389.44758 -1.688199e-07 -2.8973357e-08 -1.8689826e-07 -2.9058807e-07 -389.44758 0 1083543 -389.44758 -389.44758 2.1502624e-10 -9.0160929e-08 -2.9482408e-08 1.2028842e-07 -389.44758 0 Loop time of 0.414678 on 1 procs for 743 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 = -389.446722457 -389.447575738 -389.447575738 Force two-norm initial, final = 0.429429 2.23116e-10 Force max component initial, final = 0.400815 1.42898e-10 Final line search alpha, max atom move = 1 1.42898e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34117 | 0.34117 | 0.34117 | 0.0 | 82.27 Neigh | 0.017162 | 0.017162 | 0.017162 | 0.0 | 4.14 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 3.48 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.04129 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1083543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083543 -389.45895 -389.45895 49.154618 16.743914 15.066525 115.65342 -389.45895 0 1083600 -389.45903 -389.45903 1.6288902 0.12786594 1.4653537 3.2934509 -389.45903 0 1083700 -389.45904 -389.45904 2.7430552 -1.1159787 6.1244497 3.2206944 -389.45904 0 1083800 -389.45905 -389.45905 -0.35694664 -0.98978301 -0.20766218 0.12660527 -389.45905 0 1083900 -389.45905 -389.45905 -0.016332966 -0.04176509 -0.01748437 0.010250562 -389.45905 0 1084000 -389.45905 -389.45905 0.0048451817 0.0051292253 0.0050624153 0.0043439045 -389.45905 0 1084100 -389.45905 -389.45905 5.6691585e-05 8.036678e-05 -3.7894989e-05 0.00012760297 -389.45905 0 1084200 -389.45905 -389.45905 1.382818e-06 6.6763215e-07 -8.7933623e-06 1.2274184e-05 -389.45905 0 1084300 -389.45905 -389.45905 8.3960862e-09 -3.8913674e-08 -8.181491e-08 1.4591684e-07 -389.45905 0 1084301 -389.45905 -389.45905 -1.6574538e-08 -1.2505485e-08 -8.3247175e-09 -2.8893411e-08 -389.45905 0 Loop time of 0.415646 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45895168 -389.459050875 -389.459050875 Force two-norm initial, final = 0.140911 7.73918e-11 Force max component initial, final = 0.13746 3.43388e-11 Final line search alpha, max atom move = 1 3.43388e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34744 | 0.34744 | 0.34744 | 0.0 | 83.59 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 2.71 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 3.43 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.13 Other | | 0.04206 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1084301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084301 -389.46182 -389.46182 3.0412072 -11.376852 17.672936 2.8275369 -389.46182 0 1084400 -389.46183 -389.46183 -0.061090728 -0.097502671 -0.10047843 0.014708912 -389.46183 0 1084500 -389.46183 -389.46183 -0.0013839449 -0.0075808507 0.0060443225 -0.0026153065 -389.46183 0 1084600 -389.46183 -389.46183 -0.0039688089 -0.0062890066 -0.0025392128 -0.0030782073 -389.46183 0 1084700 -389.46183 -389.46183 0.001138359 0.00093985239 0.0022697284 0.00020549604 -389.46183 0 1084800 -389.46183 -389.46183 3.256121e-06 2.5615322e-06 3.7751277e-06 3.431703e-06 -389.46183 0 1084900 -389.46183 -389.46183 1.2483065e-08 5.6998715e-08 3.0389126e-08 -4.9938645e-08 -389.46183 0 1084980 -389.46183 -389.46183 4.8638005e-10 3.3620316e-09 2.3199116e-10 -2.1348826e-09 -389.46183 0 Loop time of 0.35586 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461824155 -389.461825128 -389.461825128 Force two-norm initial, final = 0.0253844 5.12537e-12 Force max component initial, final = 0.0210076 3.99649e-12 Final line search alpha, max atom move = 1 3.99649e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30558 | 0.30558 | 0.30558 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 3.35 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.03779 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084980 -389.44958 -389.44958 -161.25607 -122.47742 -10.489331 -350.80145 -389.44958 0 1085000 -389.45016 -389.45016 21.982426 21.819649 7.5876594 36.53997 -389.45016 0 1085100 -389.45053 -389.45053 1.1622563 5.2839702 2.297368 -4.0945692 -389.45053 0 1085200 -389.45054 -389.45054 -0.55281648 -0.61373331 -0.51097368 -0.53374244 -389.45054 0 1085300 -389.45054 -389.45054 -0.00019736909 0.010983017 -0.041770968 0.030195843 -389.45054 0 1085340 -389.45054 -389.45054 -0.048999944 -0.053602646 -0.052060453 -0.041336732 -389.45054 0 Loop time of 0.217986 on 1 procs for 360 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 = -389.449580204 -389.450535925 -389.450535925 Force two-norm initial, final = 0.443688 0.000103505 Force max component initial, final = 0.416994 6.36926e-05 Final line search alpha, max atom move = 1 6.36926e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16373 | 0.16373 | 0.16373 | 0.0 | 75.11 Neigh | 0.025773 | 0.025773 | 0.025773 | 0.0 | 11.82 Comm | 0.0083144 | 0.0083144 | 0.0083144 | 0.0 | 3.81 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.11 Other | | 0.01988 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1085340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085340 -389.41946 -389.41946 -131.37456 -135.64106 -14.319717 -244.16291 -389.41946 0 1085400 -389.41979 -389.41979 -0.51867539 0.10814639 -4.966884 3.3027114 -389.41979 0 1085500 -389.41981 -389.41981 -3.5452926 -2.0885609 -5.0185126 -3.5288044 -389.41981 0 1085600 -389.41981 -389.41981 -0.039759457 0.04862721 -0.32857184 0.16066625 -389.41981 0 1085700 -389.41981 -389.41981 0.29029891 0.68332847 0.34605315 -0.15848488 -389.41981 0 1085800 -389.41981 -389.41981 -0.0030989059 -0.0067200075 0.0085048003 -0.01108151 -389.41981 0 1085900 -389.41981 -389.41981 -0.00045244384 0.00069042798 -0.0020551885 7.428978e-06 -389.41981 0 1086000 -389.41981 -389.41981 -5.745367e-05 -7.9807871e-05 -2.9209984e-05 -6.3343155e-05 -389.41981 0 1086100 -389.41981 -389.41981 -9.6309492e-08 2.0351407e-07 -6.0810046e-07 1.1565791e-07 -389.41981 0 1086178 -389.41981 -389.41981 -7.9150742e-10 -3.4127571e-09 -3.3161581e-09 4.354393e-09 -389.41981 0 Loop time of 0.457424 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419457255 -389.419813901 -389.419813901 Force two-norm initial, final = 0.334065 9.13733e-12 Force max component initial, final = 0.290137 5.17465e-12 Final line search alpha, max atom move = 1 5.17465e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37975 | 0.37975 | 0.37975 | 0.0 | 83.02 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 3.40 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.42 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.14 Other | | 0.04574 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 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 : 1086178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086178 -389.36143 -389.36143 -3.0167131 -85.240205 -18.342055 94.532121 -389.36143 0 1086200 -389.3622 -389.3622 -20.092776 -16.275668 -27.003128 -16.999532 -389.3622 0 1086300 -389.36221 -389.36221 1.5378391 3.0819517 0.64930132 0.88226436 -389.36221 0 1086400 -389.36221 -389.36221 1.1086911 1.4680125 0.10715912 1.7509015 -389.36221 0 1086500 -389.36221 -389.36221 0.86502163 1.948798 0.39936909 0.24689782 -389.36221 0 1086600 -389.36222 -389.36222 -0.068036048 0.068398097 -0.19849818 -0.074008057 -389.36222 0 1086689 -389.36222 -389.36222 0.011860094 0.015571267 0.0089070156 0.011101998 -389.36222 0 Loop time of 0.274103 on 1 procs for 511 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361430002 -389.362215228 -389.362215228 Force two-norm initial, final = 0.187924 3.05039e-05 Force max component initial, final = 0.112309 1.85029e-05 Final line search alpha, max atom move = 1 1.85029e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23168 | 0.23168 | 0.23168 | 0.0 | 84.52 Neigh | 0.0049613 | 0.0049613 | 0.0049613 | 0.0 | 1.81 Comm | 0.0091898 | 0.0091898 | 0.0091898 | 0.0 | 3.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.14 Other | | 0.02781 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1086689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086689 -389.27488 -389.27488 138.46813 4.3472181 -1.6991593 412.75634 -389.27488 0 1086700 -389.27748 -389.27748 173.37807 88.240812 33.58845 398.30495 -389.27748 0 1086800 -389.27811 -389.27811 -1.3097038 7.2195393 -0.41196895 -10.736682 -389.27811 0 1086900 -389.27812 -389.27812 0.4319911 1.0954 -0.141117 0.34169031 -389.27812 0 1087000 -389.27812 -389.27812 0.47158253 0.43404006 1.0781732 -0.09746564 -389.27812 0 1087100 -389.27812 -389.27812 0.39537105 0.41855656 0.2642671 0.50328948 -389.27812 0 1087200 -389.27812 -389.27812 0.19391672 0.04654321 0.61072428 -0.075517317 -389.27812 0 1087300 -389.27812 -389.27812 0.1072523 0.11622005 0.40561809 -0.20008124 -389.27812 0 1087400 -389.27812 -389.27812 -0.18588412 0.15153644 0.039573619 -0.74876244 -389.27812 0 1087426 -389.27812 -389.27812 0.030755219 0.051739494 0.0034735237 0.037052638 -389.27812 0 Loop time of 0.411877 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274875466 -389.278116615 -389.278116615 Force two-norm initial, final = 0.531525 8.32689e-05 Force max component initial, final = 0.490383 6.14986e-05 Final line search alpha, max atom move = 1 6.14986e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33353 | 0.33353 | 0.33353 | 0.0 | 80.98 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 5.56 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.49 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.13 Other | | 0.04045 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1087426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087426 -389.17001 -389.17001 274.50885 120.9584 45.164141 657.404 -389.17001 0 1087500 -389.1763 -389.1763 -4.3757808 -4.6025078 -4.4641847 -4.06065 -389.1763 0 1087600 -389.17639 -389.17639 -0.14294788 -0.075739531 0.35264023 -0.70574435 -389.17639 0 1087700 -389.17639 -389.17639 -0.32239951 0.0071229727 -0.31754387 -0.65677763 -389.17639 0 1087800 -389.17639 -389.17639 0.24381734 0.58189186 0.098287568 0.0512726 -389.17639 0 1087900 -389.17639 -389.17639 -0.079834011 -0.51646687 0.063583174 0.21338166 -389.17639 0 1088000 -389.17639 -389.17639 0.00014369561 0.0001052196 -0.0016437979 0.0019696651 -389.17639 0 1088100 -389.17639 -389.17639 2.239652e-06 -0.00077345713 0.00042261145 0.00035756464 -389.17639 0 1088124 -389.17639 -389.17639 -4.2798531e-06 -1.6845169e-05 1.0672081e-05 -6.6664707e-06 -389.17639 0 Loop time of 0.396565 on 1 procs for 698 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 = -389.170005209 -389.176392074 -389.176392074 Force two-norm initial, final = 0.843257 8.45689e-08 Force max component initial, final = 0.781225 2.0032e-08 Final line search alpha, max atom move = 1 2.0032e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31592 | 0.31592 | 0.31592 | 0.0 | 79.66 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 6.94 Comm | 0.014217 | 0.014217 | 0.014217 | 0.0 | 3.59 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.13 Other | | 0.0383 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 99 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 : 1088124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088124 -389.05938 -389.05938 387.23754 256.34304 112.91328 792.45629 -389.05938 0 1088200 -389.06722 -389.06722 1.121309 4.0649289 3.3603639 -4.061366 -389.06722 0 1088300 -389.06729 -389.06729 -0.15094518 1.2428131 -2.5454867 0.8498381 -389.06729 0 1088400 -389.0673 -389.0673 -0.21056371 -1.3860266 0.1249169 0.62941854 -389.0673 0 1088500 -389.0673 -389.0673 0.01000101 0.0090080799 0.029755548 -0.0087605971 -389.0673 0 1088600 -389.0673 -389.0673 0.0048239896 -0.094139838 0.073255656 0.03535615 -389.0673 0 1088700 -389.0673 -389.0673 0.11960099 0.13268881 0.099889158 0.126225 -389.0673 0 1088800 -389.0673 -389.0673 -0.0025257471 -0.0088727881 -0.001329402 0.0026249488 -389.0673 0 1088900 -389.0673 -389.0673 -0.0008239879 0.00029953065 0.0027694967 -0.005540991 -389.0673 0 1088930 -389.0673 -389.0673 -7.213514e-05 -0.0019103443 -0.0029697882 0.004663727 -389.0673 0 Loop time of 0.445526 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059383965 -389.067297697 -389.067297697 Force two-norm initial, final = 1.04963 7.01603e-06 Force max component initial, final = 0.942157 5.54493e-06 Final line search alpha, max atom move = 1 5.54493e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36304 | 0.36304 | 0.36304 | 0.0 | 81.48 Neigh | 0.021221 | 0.021221 | 0.021221 | 0.0 | 4.76 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 3.52 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.14 Other | | 0.04486 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14337 Ave neighs/atom = 123.595 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 : 1088930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088930 -388.94729 -388.94729 378.22694 235.85206 81.806246 817.02252 -388.94729 0 1089000 -388.95562 -388.95562 -9.789479 -7.365113 -16.456365 -5.5469585 -388.95562 0 1089100 -388.95582 -388.95582 -14.415965 -18.321363 -12.26859 -12.657944 -388.95582 0 1089200 -388.95583 -388.95583 0.5433696 0.47657429 0.23440309 0.91913142 -388.95583 0 1089300 -388.95583 -388.95583 0.16721168 -0.58521412 0.16961096 0.9172382 -388.95583 0 1089400 -388.95583 -388.95583 0.010677917 0.0026541969 0.0066443237 0.022735231 -388.95583 0 1089500 -388.95583 -388.95583 0.04484765 -0.023692927 0.045719263 0.11251661 -388.95583 0 1089600 -388.95583 -388.95583 0.0020532835 0.0098816798 -0.00059874671 -0.0031230827 -388.95583 0 1089700 -388.95583 -388.95583 0.00011304531 0.00017089087 9.2124718e-05 7.6120345e-05 -388.95583 0 1089800 -388.95583 -388.95583 8.9274683e-07 -6.5838087e-07 2.3136126e-06 1.0230088e-06 -388.95583 0 1089900 -388.95583 -388.95583 -3.3164572e-08 -9.9089676e-08 -1.1080483e-07 1.1040079e-07 -388.95583 0 1090000 -388.95583 -388.95583 -2.2926377e-08 -1.449895e-08 -1.9760649e-08 -3.4519531e-08 -388.95583 0 1090026 -388.95583 -388.95583 -1.2803703e-09 -1.3491765e-09 -1.4092686e-09 -1.0826656e-09 -388.95583 0 Loop time of 0.607201 on 1 procs for 1096 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947290868 -388.955827145 -388.955827145 Force two-norm initial, final = 1.06822 3.12795e-12 Force max component initial, final = 0.971867 1.67717e-12 Final line search alpha, max atom move = 1 1.67717e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49368 | 0.49368 | 0.49368 | 0.0 | 81.30 Neigh | 0.029969 | 0.029969 | 0.029969 | 0.0 | 4.94 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 3.55 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.13 Other | | 0.06103 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14324 ave 14324 max 14324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14324 Ave neighs/atom = 123.483 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090026 -388.83857 -388.83857 457.24874 335.85175 136.94078 898.95371 -388.83857 0 1090100 -388.8486 -388.8486 -20.139573 1.1141959 -34.718717 -26.814198 -388.8486 0 1090200 -388.84885 -388.84885 -0.83439104 -9.2721015 5.1658489 1.6030794 -388.84885 0 1090300 -388.84885 -388.84885 -0.14883922 0.01424098 -0.1892815 -0.27147715 -388.84885 0 1090400 -388.84886 -388.84886 -0.089746769 -0.12062155 -0.097023604 -0.051595148 -388.84886 0 1090500 -388.84886 -388.84886 0.0030340498 0.0074850292 0.010504457 -0.0088873367 -388.84886 0 1090600 -388.84886 -388.84886 -0.00043744554 -5.0267179e-06 -0.0017161104 0.00040880045 -388.84886 0 1090700 -388.84886 -388.84886 4.9183066e-06 8.0325043e-06 1.8600687e-05 -1.1878272e-05 -388.84886 0 1090800 -388.84886 -388.84886 7.0640889e-07 3.1746834e-07 1.088509e-06 7.1324929e-07 -388.84886 0 1090900 -388.84886 -388.84886 -1.456699e-09 1.6094422e-08 7.4963173e-08 -9.5427692e-08 -388.84886 0 1091000 -388.84886 -388.84886 2.2191953e-09 3.9745955e-09 2.9479272e-09 -2.6493672e-10 -388.84886 0 1091001 -388.84886 -388.84886 8.205403e-10 -2.0694376e-10 -4.5134734e-10 3.119912e-09 -388.84886 0 Loop time of 0.537717 on 1 procs for 975 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 = -388.838565816 -388.848855348 -388.848855348 Force two-norm initial, final = 1.20416 4.339e-12 Force max component initial, final = 1.0699 3.71329e-12 Final line search alpha, max atom move = 1 3.71329e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43229 | 0.43229 | 0.43229 | 0.0 | 80.39 Neigh | 0.030957 | 0.030957 | 0.030957 | 0.0 | 5.76 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 3.63 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05415 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091001 -388.73991 -388.73991 447.54684 314.81009 139.90516 887.92527 -388.73991 0 1091100 -388.75137 -388.75137 52.591185 82.11905 39.976675 35.677831 -388.75137 0 1091200 -388.75149 -388.75149 2.7717149 3.4043845 3.9630631 0.947697 -388.75149 0 1091300 -388.7515 -388.7515 0.036540278 0.19924013 -0.55539523 0.46577593 -388.7515 0 1091400 -388.7515 -388.7515 0.10092321 0.047491622 0.11377145 0.14150656 -388.7515 0 1091500 -388.7515 -388.7515 0.011314639 0.012560218 0.01163734 0.0097463584 -388.7515 0 1091600 -388.7515 -388.7515 0.0027148268 0.0015908904 0.0038565918 0.0026969984 -388.7515 0 1091629 -388.7515 -388.7515 -0.00051839863 5.5150217e-05 0.00022656688 -0.001836913 -388.7515 0 Loop time of 0.362608 on 1 procs for 628 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 = -388.739913663 -388.751500249 -388.751500249 Force two-norm initial, final = 1.18143 2.62555e-06 Force max component initial, final = 1.05749 2.18765e-06 Final line search alpha, max atom move = 1 2.18765e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28052 | 0.28052 | 0.28052 | 0.0 | 77.36 Neigh | 0.033381 | 0.033381 | 0.033381 | 0.0 | 9.21 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 3.69 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.12 Other | | 0.03482 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091629 -388.76522 -388.76522 6.5429159 34.469787 28.391646 -43.232685 -388.76522 0 1091700 -388.76531 -388.76531 -0.15153769 0.16100433 -0.049892815 -0.56572458 -388.76531 0 1091800 -388.76531 -388.76531 0.35500875 0.15855236 0.31269018 0.59378372 -388.76531 0 1091900 -388.76531 -388.76531 0.039544805 0.047318062 0.034570055 0.036746296 -388.76531 0 1092000 -388.76531 -388.76531 -1.5033977e-05 2.5489087e-06 -1.3082179e-05 -3.4568662e-05 -388.76531 0 1092100 -388.76531 -388.76531 -2.9478031e-05 -3.0009887e-05 -2.9218373e-05 -2.9205834e-05 -388.76531 0 1092200 -388.76531 -388.76531 -3.3609154e-09 -5.9761275e-09 3.0379005e-09 -7.1445192e-09 -388.76531 0 1092268 -388.76531 -388.76531 -1.0294864e-09 -2.2710567e-09 -4.1488365e-09 3.3314341e-09 -388.76531 0 Loop time of 0.33979 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765217829 -388.765312081 -388.765312081 Force two-norm initial, final = 0.0795311 8.41881e-12 Force max component initial, final = 0.0515323 4.94508e-12 Final line search alpha, max atom move = 1 4.94508e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28221 | 0.28221 | 0.28221 | 0.0 | 83.05 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 3.04 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 3.47 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.15 Other | | 0.03488 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092268 -388.67598 -388.67598 459.88316 373.35903 200.84888 805.44157 -388.67598 0 1092300 -388.68733 -388.68733 17.013052 -1.2252858 36.080324 16.184119 -388.68733 0 1092400 -388.68905 -388.68905 9.990895 18.081827 2.8014504 9.089408 -388.68905 0 1092500 -388.68918 -388.68918 -5.8301263 -4.3501163 -6.2173084 -6.9229542 -388.68918 0 1092600 -388.68918 -388.68918 -0.77811694 -0.66940065 -0.752387 -0.91256316 -388.68918 0 1092700 -388.68918 -388.68918 0.52693437 0.53612399 0.080162277 0.96451684 -388.68918 0 1092800 -388.68918 -388.68918 0.11934918 0.007226166 0.087410003 0.26341137 -388.68918 0 1092900 -388.68918 -388.68918 0.093360319 0.066526098 0.094091768 0.11946309 -388.68918 0 1093000 -388.68918 -388.68918 -0.021201308 -0.03524269 -0.0098122036 -0.018549029 -388.68918 0 1093100 -388.68918 -388.68918 -0.00010736949 -0.00062880369 -0.0025249008 0.002831596 -388.68918 0 1093200 -388.68918 -388.68918 -1.5252488e-05 -1.5972032e-05 -1.8290013e-05 -1.1495419e-05 -388.68918 0 1093300 -388.68918 -388.68918 -1.3562746e-06 -1.5557816e-06 -1.2529302e-06 -1.260112e-06 -388.68918 0 1093400 -388.68918 -388.68918 -1.0387953e-07 -9.6243163e-08 -1.2505984e-07 -9.0335587e-08 -388.68918 0 1093423 -388.68918 -388.68918 -9.1050873e-09 -8.8035459e-09 -1.8722039e-08 2.1032314e-10 -388.68918 0 Loop time of 0.629244 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675984301 -388.689179373 -388.689179373 Force two-norm initial, final = 1.12507 2.67615e-11 Force max component initial, final = 0.960034 2.23427e-11 Final line search alpha, max atom move = 1 2.23427e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 81.60 Neigh | 0.029614 | 0.029614 | 0.029614 | 0.0 | 4.71 Comm | 0.022087 | 0.022087 | 0.022087 | 0.0 | 3.51 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.14 Other | | 0.06307 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1093423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093423 -388.62692 -388.62692 336.85219 355.15286 102.17084 553.23287 -388.62692 0 1093500 -388.63764 -388.63764 10.019063 14.563395 17.491024 -1.9972306 -388.63764 0 1093600 -388.64002 -388.64002 -1.9305914 -8.0863153 5.876356 -3.5818149 -388.64002 0 1093700 -388.64008 -388.64008 -8.4043876 -11.357469 -5.0275676 -8.8281261 -388.64008 0 1093800 -388.64009 -388.64009 0.70389067 -1.2096049 2.5319891 0.78928783 -388.64009 0 1093900 -388.64009 -388.64009 0.40335516 0.25733208 0.63423602 0.31849738 -388.64009 0 1094000 -388.64009 -388.64009 0.16149168 0.060952919 0.16762532 0.25589681 -388.64009 0 1094100 -388.64009 -388.64009 0.067340517 0.078085943 0.066917103 0.057018505 -388.64009 0 1094200 -388.64009 -388.64009 -0.012148402 -0.0184035 -0.013859763 -0.0041819448 -388.64009 0 1094300 -388.64009 -388.64009 -9.9170986e-05 -5.9261985e-05 -0.00012512804 -0.00011312294 -388.64009 0 1094400 -388.64009 -388.64009 -3.1159329e-07 2.1780622e-06 4.8427029e-06 -7.955545e-06 -388.64009 0 1094500 -388.64009 -388.64009 3.9487974e-08 1.8774874e-08 6.6548687e-08 3.314036e-08 -388.64009 0 1094572 -388.64009 -388.64009 9.1607686e-09 9.6808432e-09 1.7368354e-08 4.3310853e-10 -388.64009 0 Loop time of 0.64666 on 1 procs for 1149 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 = -388.626920409 -388.640089969 -388.640089969 Force two-norm initial, final = 0.825166 2.39601e-11 Force max component initial, final = 0.660212 2.07623e-11 Final line search alpha, max atom move = 1 2.07623e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51055 | 0.51055 | 0.51055 | 0.0 | 78.95 Neigh | 0.048406 | 0.048406 | 0.048406 | 0.0 | 7.49 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 3.64 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.0632 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 170 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094572 -388.60309 -388.60309 298.18339 328.97646 92.914499 472.65921 -388.60309 0 1094600 -388.60991 -388.60991 -130.73683 -192.15756 -225.69585 25.642917 -388.60991 0 1094700 -388.61295 -388.61295 1.0871948 -1.2181475 0.6180774 3.8616546 -388.61295 0 1094800 -388.6141 -388.6141 -5.9137419 -12.150862 1.5613593 -7.1517228 -388.6141 0 1094900 -388.6141 -388.6141 -0.37682906 -0.11632038 -1.1171579 0.10299112 -388.6141 0 1095000 -388.61411 -388.61411 -0.44891232 -0.59623712 -0.36424538 -0.38625446 -388.61411 0 1095100 -388.61411 -388.61411 -0.02776259 0.22241519 -0.093698642 -0.21200432 -388.61411 0 1095200 -388.61411 -388.61411 -0.1332894 0.018203261 -0.13602068 -0.28205078 -388.61411 0 1095300 -388.61411 -388.61411 0.11377422 0.21015043 0.020437985 0.11073424 -388.61411 0 1095400 -388.61411 -388.61411 0.00080406144 0.001025874 0.0008670112 0.00051929917 -388.61411 0 1095500 -388.61411 -388.61411 0.0002453024 0.00022502805 0.00026891636 0.00024196279 -388.61411 0 1095600 -388.61411 -388.61411 1.0711029e-07 1.8181129e-10 -3.5865771e-08 3.5701483e-07 -388.61411 0 1095627 -388.61411 -388.61411 -5.0069723e-09 -9.7327173e-09 -1.1887997e-08 6.599798e-09 -388.61411 0 Loop time of 0.583433 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603094552 -388.614106421 -388.614106421 Force two-norm initial, final = 0.720718 1.54341e-10 Force max component initial, final = 0.564843 3.99013e-11 Final line search alpha, max atom move = 1 3.99013e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46791 | 0.46791 | 0.46791 | 0.0 | 80.20 Neigh | 0.035717 | 0.035717 | 0.035717 | 0.0 | 6.12 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 3.59 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.13 Other | | 0.05796 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095627 -388.60725 -388.60725 408.1527 495.27521 134.37584 594.80705 -388.60725 0 1095700 -388.62328 -388.62328 54.161136 22.064453 49.606853 90.812104 -388.62328 0 1095800 -388.62496 -388.62496 1.0380708 2.0017114 -1.5587908 2.6712917 -388.62496 0 1095900 -388.625 -388.625 -0.19331893 -0.91878286 0.53487127 -0.19604519 -388.625 0 1096000 -388.625 -388.625 -0.7441382 0.61001794 -0.19719991 -2.6452326 -388.625 0 1096100 -388.625 -388.625 -0.27750499 -0.22181975 -0.38634857 -0.22434665 -388.625 0 1096200 -388.625 -388.625 -0.048203742 -0.12252662 0.080583237 -0.10266784 -388.625 0 1096300 -388.625 -388.625 -0.020235329 -0.017813778 -0.026789694 -0.016102515 -388.625 0 1096400 -388.625 -388.625 2.441392e-05 -0.00010716504 0.00066449499 -0.00048408819 -388.625 0 1096500 -388.625 -388.625 -2.0017947e-05 -4.2388319e-06 -5.1653734e-05 -4.1612759e-06 -388.625 0 1096600 -388.625 -388.625 1.6727129e-07 2.7712508e-07 2.0905835e-07 1.5630452e-08 -388.625 0 1096700 -388.625 -388.625 -1.0180256e-07 -8.9583998e-08 -1.0062702e-07 -1.1519665e-07 -388.625 0 1096733 -388.625 -388.625 -3.3777606e-09 -7.8093899e-09 -1.3812772e-08 1.148888e-08 -388.625 0 Loop time of 0.602534 on 1 procs for 1106 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607246754 -388.625002467 -388.625002467 Force two-norm initial, final = 0.955469 3.11616e-11 Force max component initial, final = 0.712109 1.65747e-11 Final line search alpha, max atom move = 1 1.65747e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48626 | 0.48626 | 0.48626 | 0.0 | 80.70 Neigh | 0.033373 | 0.033373 | 0.033373 | 0.0 | 5.54 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 3.57 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.14 Other | | 0.06043 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096733 -388.64286 -388.64286 200.69074 212.37954 103.22189 286.47079 -388.64286 0 1096800 -388.64446 -388.64446 9.8050039 17.886149 19.476448 -7.9475857 -388.64446 0 1096900 -388.64455 -388.64455 -0.18574297 -1.0043824 0.32742719 0.11972628 -388.64455 0 1097000 -388.64455 -388.64455 0.17164059 0.72247429 0.54250194 -0.75005447 -388.64455 0 1097100 -388.64455 -388.64455 0.32619588 0.43090522 0.17388369 0.37379872 -388.64455 0 1097200 -388.64455 -388.64455 -0.17422277 -0.17666331 -0.33272463 -0.013280366 -388.64455 0 1097300 -388.64455 -388.64455 -0.02222448 -0.050469149 0.034591437 -0.050795727 -388.64455 0 1097400 -388.64455 -388.64455 -0.0071929134 -0.010881203 -0.011847224 0.0011496868 -388.64455 0 1097500 -388.64455 -388.64455 0.00093742542 0.0010091459 0.00096952888 0.00083360144 -388.64455 0 1097600 -388.64455 -388.64455 8.9772802e-08 8.2597258e-08 5.5616016e-08 1.3110513e-07 -388.64455 0 1097700 -388.64455 -388.64455 2.9773137e-09 2.2638802e-09 -7.7595314e-09 1.4427592e-08 -388.64455 0 1097800 -388.64455 -388.64455 1.0004756e-08 2.0431817e-08 8.0670675e-09 1.5153833e-09 -388.64455 0 1097896 -388.64455 -388.64455 2.3078176e-09 2.7087028e-09 2.7444119e-09 1.4703379e-09 -388.64455 0 Loop time of 0.631076 on 1 procs for 1163 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 = -388.642857929 -388.644554632 -388.644554632 Force two-norm initial, final = 0.452398 5.1948e-12 Force max component initial, final = 0.343673 3.29415e-12 Final line search alpha, max atom move = 1 3.29415e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51361 | 0.51361 | 0.51361 | 0.0 | 81.39 Neigh | 0.028783 | 0.028783 | 0.028783 | 0.0 | 4.56 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 3.59 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.13 Other | | 0.06506 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1097896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097896 -388.65582 -388.65582 96.530444 115.06338 31.190623 143.33733 -388.65582 0 1097900 -388.65587 -388.65587 -30.387671 -22.768495 -147.03133 78.636809 -388.65587 0 1098000 -388.6562 -388.6562 -1.3369005 -1.6421853 -1.161674 -1.2068421 -388.6562 0 1098100 -388.6562 -388.6562 -1.0165502 -1.013376 -1.8772069 -0.15906774 -388.6562 0 1098200 -388.6562 -388.6562 -0.26338245 -1.0272329 0.15472831 0.08235722 -388.6562 0 1098300 -388.6562 -388.6562 -0.14689896 0.042732008 -0.17540688 -0.30802202 -388.6562 0 1098400 -388.6562 -388.6562 -0.055396572 -0.0309198 -0.092606899 -0.042663019 -388.6562 0 1098500 -388.6562 -388.6562 -0.11986295 -0.12742088 -0.058104702 -0.17406327 -388.6562 0 1098600 -388.6562 -388.6562 0.061360454 0.082278001 0.10649338 -0.0046900163 -388.6562 0 1098700 -388.6562 -388.6562 -0.00019352349 -0.00085364059 0.00021558717 5.7482954e-05 -388.6562 0 1098800 -388.6562 -388.6562 1.1568736e-06 7.3372425e-06 -5.3796352e-07 -3.3286582e-06 -388.6562 0 1098900 -388.6562 -388.6562 1.8953636e-08 1.092877e-07 -1.5008786e-07 9.7661064e-08 -388.6562 0 1098963 -388.6562 -388.6562 -2.8782948e-07 -2.8922423e-07 -4.0220042e-07 -1.7206381e-07 -388.6562 0 Loop time of 0.562627 on 1 procs for 1067 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 = -388.655819029 -388.656203051 -388.656203051 Force two-norm initial, final = 0.227115 6.30417e-10 Force max component initial, final = 0.172048 4.8289e-10 Final line search alpha, max atom move = 1 4.8289e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46946 | 0.46946 | 0.46946 | 0.0 | 83.44 Neigh | 0.013244 | 0.013244 | 0.013244 | 0.0 | 2.35 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 3.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.14 Other | | 0.05932 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1098963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098963 -388.65693 -388.65693 6.0699118 7.3103468 1.9953974 8.9039912 -388.65693 0 1099000 -388.65693 -388.65693 0.025522831 -0.036691638 0.081615998 0.031644135 -388.65693 0 1099059 -388.65693 -388.65693 0.025950022 0.045247023 0.05037903 -0.017775986 -388.65693 0 Loop time of 0.0515101 on 1 procs for 96 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 = -388.656927337 -388.656928787 -388.656928787 Force two-norm initial, final = 0.0142395 9.1704e-05 Force max component initial, final = 0.01069 6.04852e-05 Final line search alpha, max atom move = 1 6.04852e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043795 | 0.043795 | 0.043795 | 0.0 | 85.02 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 1.10 Comm | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 3.38 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.14 Other | | 0.005326 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1099059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099059 -388.64623 -388.64623 -81.551272 -99.254759 -25.900636 -119.49842 -388.64623 0 1099100 -388.64648 -388.64648 2.1517376 2.2968315 1.8030554 2.3553259 -388.64648 0 1099200 -388.64651 -388.64651 0.46396966 0.14621304 0.62156993 0.62412603 -388.64651 0 1099300 -388.64651 -388.64651 0.16039071 0.30383005 0.033650687 0.1436914 -388.64651 0 1099400 -388.64651 -388.64651 0.10292639 0.11884499 0.063428391 0.12650579 -388.64651 0 1099500 -388.64651 -388.64651 -0.0078105138 -0.034247144 0.01555804 -0.0047424373 -388.64651 0 1099600 -388.64651 -388.64651 -4.4049041e-06 0.00013749772 -0.00014589001 -4.8224223e-06 -388.64651 0 1099700 -388.64651 -388.64651 -2.9174648e-07 1.510574e-06 -3.820707e-06 1.4348936e-06 -388.64651 0 1099800 -388.64651 -388.64651 2.4700952e-07 -4.3472598e-07 3.9476085e-07 7.8099369e-07 -388.64651 0 1099900 -388.64651 -388.64651 -2.2246341e-08 -2.1037196e-07 -7.5194536e-08 2.1882747e-07 -388.64651 0 1100000 -388.64651 -388.64651 -3.3014569e-09 -5.9612185e-09 -3.1155944e-09 -8.275579e-10 -388.64651 0 1100021 -388.64651 -388.64651 1.2193287e-08 1.1255786e-08 2.0727782e-08 4.596294e-09 -388.64651 0 Loop time of 0.520535 on 1 procs for 962 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 = -388.646225361 -388.646506627 -388.646506627 Force two-norm initial, final = 0.19177 2.97975e-11 Force max component initial, final = 0.14347 2.48799e-11 Final line search alpha, max atom move = 1 2.48799e-11 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 83.81 Neigh | 0.012355 | 0.012355 | 0.012355 | 0.0 | 2.37 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 3.42 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05333 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100021 -388.62649 -388.62649 -155.12817 -186.29986 -48.606533 -230.47812 -388.62649 0 1100100 -388.62761 -388.62761 18.808938 32.827397 5.7224446 17.876972 -388.62761 0 1100200 -388.62766 -388.62766 -0.44051118 -3.0808259 -3.0827344 4.8420268 -388.62766 0 1100300 -388.62766 -388.62766 0.11405523 0.54291699 0.055014327 -0.25576564 -388.62766 0 1100400 -388.62766 -388.62766 -0.20825392 -0.25013037 -0.25623496 -0.11839642 -388.62766 0 1100500 -388.62766 -388.62766 -0.024232325 -0.1098837 0.029875043 0.0073116848 -388.62766 0 1100600 -388.62766 -388.62766 -0.0028860389 -0.00031103006 -0.0032793012 -0.0050677853 -388.62766 0 1100700 -388.62766 -388.62766 -0.00064451071 -0.00042444316 0.00083320763 -0.0023422966 -388.62766 0 1100800 -388.62766 -388.62766 1.7829012e-06 0.00021633285 -0.0001883252 -2.2658951e-05 -388.62766 0 1100900 -388.62766 -388.62766 -3.9806391e-09 4.7435243e-06 -2.5649269e-06 -2.1905393e-06 -388.62766 0 1101000 -388.62766 -388.62766 -1.9655694e-11 -1.1713664e-09 -1.0336011e-10 1.2157594e-09 -388.62766 0 1101100 -388.62766 -388.62766 4.0033667e-09 7.8307011e-09 6.0994612e-09 -1.9200621e-09 -388.62766 0 Loop time of 0.590806 on 1 procs for 1079 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 = -388.626487468 -388.627664424 -388.627664424 Force two-norm initial, final = 0.36584 1.27176e-11 Force max component initial, final = 0.276654 9.39667e-12 Final line search alpha, max atom move = 1 9.39667e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49231 | 0.49231 | 0.49231 | 0.0 | 83.33 Neigh | 0.018027 | 0.018027 | 0.018027 | 0.0 | 3.05 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.0594 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1101100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101100 -388.60412 -388.60412 -359.7378 -440.02436 -179.45954 -459.72949 -388.60412 0 1101200 -388.61253 -388.61253 -2.447793 5.1587861 -19.640288 7.1381235 -388.61253 0 1101300 -388.61344 -388.61344 -0.055438358 -2.1175966 1.1193761 0.83190545 -388.61344 0 1101400 -388.61345 -388.61345 2.4803732 3.5352778 2.3430872 1.5627545 -388.61345 0 1101500 -388.61345 -388.61345 0.40329222 0.27316708 0.33324451 0.60346506 -388.61345 0 1101600 -388.61345 -388.61345 0.5854377 0.52054728 1.4271033 -0.19133747 -388.61345 0 1101700 -388.61345 -388.61345 0.49039733 0.56937861 1.0062316 -0.10441816 -388.61345 0 1101800 -388.61345 -388.61345 0.25075437 0.096676462 0.4713737 0.18421296 -388.61345 0 1101900 -388.61345 -388.61345 -0.0064467536 -0.017059384 0.025518295 -0.027799172 -388.61345 0 1102000 -388.61345 -388.61345 0.0040127832 0.0050989468 0.0037322208 0.0032071819 -388.61345 0 1102100 -388.61345 -388.61345 0.00012486438 0.00011493984 0.00013776991 0.00012188339 -388.61345 0 1102185 -388.61345 -388.61345 -6.5436905e-09 -5.6327035e-08 -1.4377205e-07 1.8046801e-07 -388.61345 0 Loop time of 0.610831 on 1 procs for 1085 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 = -388.604119038 -388.613454732 -388.613454732 Force two-norm initial, final = 0.803488 1.82481e-09 Force max component initial, final = 0.551585 4.20657e-10 Final line search alpha, max atom move = 1 4.20657e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 81.08 Neigh | 0.033978 | 0.033978 | 0.033978 | 0.0 | 5.56 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 3.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.13 Other | | 0.05946 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 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 : 1102185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102185 -388.61575 -388.61575 -403.06802 -450.65971 -140.75198 -617.79238 -388.61575 0 1102200 -388.62382 -388.62382 -281.4606 -151.30068 -258.93258 -434.14853 -388.62382 0 1102300 -388.63508 -388.63508 -74.248617 -66.233401 -120.43292 -36.079533 -388.63508 0 1102400 -388.63597 -388.63597 -6.7577827 -6.0641324 -6.4222232 -7.7869926 -388.63597 0 1102500 -388.63598 -388.63598 -0.64984911 -0.55167413 -0.74252021 -0.655353 -388.63598 0 1102600 -388.63599 -388.63599 -0.24948776 -0.20533111 -0.024385248 -0.51874691 -388.63599 0 1102700 -388.63599 -388.63599 -0.079410815 -0.060614674 -0.10069091 -0.07692686 -388.63599 0 1102800 -388.63599 -388.63599 -0.00065198458 -0.00083985573 -0.00063935612 -0.00047674189 -388.63599 0 1102900 -388.63599 -388.63599 -2.5205181e-05 -1.4091817e-05 -2.1922394e-05 -3.9601333e-05 -388.63599 0 1103000 -388.63599 -388.63599 2.3373837e-07 2.5731557e-07 2.4119119e-07 2.0270835e-07 -388.63599 0 1103100 -388.63599 -388.63599 5.011811e-10 6.7886672e-11 1.6929193e-09 -2.572627e-10 -388.63599 0 1103162 -388.63599 -388.63599 -4.4241344e-09 -4.417035e-09 -4.5209974e-09 -4.3343708e-09 -388.63599 0 Loop time of 0.556206 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615748461 -388.635986861 -388.635986861 Force two-norm initial, final = 0.947312 1.00335e-11 Force max component initial, final = 0.739798 5.40108e-12 Final line search alpha, max atom move = 1 5.40108e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44376 | 0.44376 | 0.44376 | 0.0 | 79.78 Neigh | 0.037899 | 0.037899 | 0.037899 | 0.0 | 6.81 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.13 Other | | 0.05386 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 133 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103162 -388.67234 -388.67234 -388.4897 -351.58731 -109.44099 -704.4408 -388.67234 0 1103200 -388.68265 -388.68265 -2.6841514 5.458649 0.81735442 -14.328458 -388.68265 0 1103300 -388.68422 -388.68422 -1.6452668 -8.1360268 0.46849552 2.7317307 -388.68422 0 1103400 -388.68424 -388.68424 -3.1970164 -3.0083368 -5.441936 -1.1407765 -388.68424 0 1103500 -388.68424 -388.68424 1.472801 1.1659083 1.8271049 1.4253899 -388.68424 0 1103600 -388.68424 -388.68424 -0.050572774 -0.1072991 -0.061463542 0.017044322 -388.68424 0 1103700 -388.68424 -388.68424 -0.085225547 -0.071055819 -0.097842211 -0.086778611 -388.68424 0 1103800 -388.68424 -388.68424 -0.051734236 -0.07424738 -0.052738917 -0.02821641 -388.68424 0 1103900 -388.68424 -388.68424 -0.0030881856 -0.0063016936 -0.00095512795 -0.0020077353 -388.68424 0 1104000 -388.68424 -388.68424 -0.0027823538 -0.00048378961 -0.006696614 -0.0011666578 -388.68424 0 1104100 -388.68424 -388.68424 -0.0069692877 -0.0072116621 -0.0081112395 -0.0055849616 -388.68424 0 1104116 -388.68424 -388.68424 -0.0023759379 -0.0020259959 -0.0003869502 -0.0047148676 -388.68424 0 Loop time of 0.538711 on 1 procs for 954 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.672344133 -388.684241572 -388.684241572 Force two-norm initial, final = 0.973418 6.19385e-06 Force max component initial, final = 0.841822 5.63555e-06 Final line search alpha, max atom move = 1 5.63555e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43347 | 0.43347 | 0.43347 | 0.0 | 80.47 Neigh | 0.033242 | 0.033242 | 0.033242 | 0.0 | 6.17 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.54 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.14 Other | | 0.05206 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104116 -388.74368 -388.74368 -398.42947 -367.79687 -131.55739 -695.93416 -388.74368 0 1104200 -388.75607 -388.75607 -77.505662 -199.60541 -44.723043 11.811465 -388.75607 0 1104300 -388.75678 -388.75678 11.560813 39.37098 -3.7430172 -0.9455238 -388.75678 0 1104400 -388.75684 -388.75684 -0.63194951 -1.495631 -0.14649281 -0.25372471 -388.75684 0 1104500 -388.75684 -388.75684 -0.20678696 -0.20313289 -0.29005074 -0.12717725 -388.75684 0 1104600 -388.75684 -388.75684 0.26672612 0.28707579 0.29333148 0.2197711 -388.75684 0 1104649 -388.75684 -388.75684 -0.0075144501 0.000605335 -0.00066940609 -0.022479279 -388.75684 0 Loop time of 0.333857 on 1 procs for 533 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 = -388.743683144 -388.756841744 -388.756841744 Force two-norm initial, final = 0.982465 4.74313e-05 Force max component initial, final = 0.830745 2.68359e-05 Final line search alpha, max atom move = 1 2.68359e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.247 | 0.247 | 0.247 | 0.0 | 73.98 Neigh | 0.044019 | 0.044019 | 0.044019 | 0.0 | 13.18 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 3.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.12 Other | | 0.02969 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104649 -388.83969 -388.83969 -342.54963 -281.58601 -192.59434 -553.46854 -388.83969 0 1104700 -388.84934 -388.84934 -111.88446 -153.86219 -77.887969 -103.90322 -388.84934 0 1104800 -388.84988 -388.84988 -17.826954 -25.497949 -21.252424 -6.7304897 -388.84988 0 1104900 -388.84993 -388.84993 2.2235836 2.5993445 2.4221281 1.6492782 -388.84993 0 1105000 -388.84993 -388.84993 0.093563902 0.11685349 0.10856374 0.055274472 -388.84993 0 1105100 -388.84993 -388.84993 0.032445916 0.028436788 0.041022143 0.027878818 -388.84993 0 1105200 -388.84993 -388.84993 0.017037072 0.024689985 0.016824269 0.0095969623 -388.84993 0 1105300 -388.84993 -388.84993 0.00067632755 0.00018143582 0.00047183403 0.0013757128 -388.84993 0 1105400 -388.84993 -388.84993 -0.00010187381 0.0037676048 -0.0029833011 -0.0010899251 -388.84993 0 1105500 -388.84993 -388.84993 -2.7519698e-06 -3.9700849e-06 -3.1375676e-06 -1.1482567e-06 -388.84993 0 1105600 -388.84993 -388.84993 -1.9214468e-08 -1.6949006e-08 -2.1651771e-08 -1.9042627e-08 -388.84993 0 1105657 -388.84993 -388.84993 -2.9563263e-08 -2.1538023e-08 -5.6989106e-09 -6.1452856e-08 -388.84993 0 Loop time of 0.579671 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839693405 -388.849926998 -388.849926998 Force two-norm initial, final = 0.815717 7.80821e-11 Force max component initial, final = 0.659896 7.32672e-11 Final line search alpha, max atom move = 1 7.32672e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46339 | 0.46339 | 0.46339 | 0.0 | 79.94 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 6.71 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 3.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.05598 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105657 -388.94747 -388.94747 -460.7928 -337.48247 -181.9092 -862.98672 -388.94747 0 1105700 -388.96275 -388.96275 173.43463 23.144312 362.7082 134.45139 -388.96275 0 1105800 -388.96407 -388.96407 13.704506 34.538761 7.5235385 -0.94878091 -388.96407 0 1105900 -388.96419 -388.96419 -3.5851967 -3.8679295 -3.212127 -3.6755337 -388.96419 0 1106000 -388.96419 -388.96419 -2.1089466 -1.7562853 -3.9789364 -0.59161821 -388.96419 0 1106100 -388.96419 -388.96419 0.28990528 0.35400497 -0.035319201 0.55103008 -388.96419 0 1106200 -388.96419 -388.96419 0.023352395 0.029839548 0.066253154 -0.026035517 -388.96419 0 1106262 -388.96419 -388.96419 -0.0019755508 0.019632873 -0.016907998 -0.0086515276 -388.96419 0 Loop time of 0.373478 on 1 procs for 605 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947473859 -388.964191085 -388.964191085 Force two-norm initial, final = 1.16351 5.4451e-05 Force max component initial, final = 1.02801 2.33551e-05 Final line search alpha, max atom move = 1 2.33551e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28443 | 0.28443 | 0.28443 | 0.0 | 76.16 Neigh | 0.040575 | 0.040575 | 0.040575 | 0.0 | 10.86 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 3.69 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.13 Other | | 0.03411 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106262 -389.08508 -389.08508 -382.34507 -201.68694 -110.27325 -835.07501 -389.08508 0 1106300 -389.09564 -389.09564 -91.413247 -36.432823 -137.54185 -100.26507 -389.09564 0 1106400 -389.09632 -389.09632 -14.736473 -3.1741601 -30.329272 -10.705986 -389.09632 0 1106500 -389.09635 -389.09635 -6.5225476 -4.9193528 -5.2465499 -9.4017401 -389.09635 0 1106600 -389.09636 -389.09636 -0.28844734 -1.0115434 0.051687342 0.094514011 -389.09636 0 1106700 -389.09636 -389.09636 -0.30924428 0.097981877 -0.73880005 -0.28691467 -389.09636 0 1106800 -389.09636 -389.09636 0.014737396 -0.0031497733 0.071687803 -0.024325843 -389.09636 0 1106900 -389.09636 -389.09636 -1.3566277e-06 -7.2165856e-06 -2.5039028e-05 2.818573e-05 -389.09636 0 1107000 -389.09636 -389.09636 -8.1002379e-05 -8.3474231e-05 -8.3148718e-05 -7.6384188e-05 -389.09636 0 1107100 -389.09636 -389.09636 5.1172424e-08 5.7048248e-08 4.6351776e-08 5.0117248e-08 -389.09636 0 1107105 -389.09636 -389.09636 -1.5409844e-07 -1.7147476e-07 -1.2837847e-07 -1.624421e-07 -389.09636 0 Loop time of 0.491077 on 1 procs for 843 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 = -389.08508246 -389.096356536 -389.096356536 Force two-norm initial, final = 1.07641 3.24266e-10 Force max component initial, final = 0.993504 2.03815e-10 Final line search alpha, max atom move = 1 2.03815e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39393 | 0.39393 | 0.39393 | 0.0 | 80.22 Neigh | 0.032329 | 0.032329 | 0.032329 | 0.0 | 6.58 Comm | 0.017295 | 0.017295 | 0.017295 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.04679 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 1107105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107105 -389.2208 -389.2208 -304.63137 -123.1854 -73.989287 -716.71944 -389.2208 0 1107200 -389.22932 -389.22932 6.2999782 7.0367705 -8.904366 20.76753 -389.22932 0 1107300 -389.22939 -389.22939 0.50076792 0.44863263 0.42696974 0.6267014 -389.22939 0 1107400 -389.22939 -389.22939 -0.58557189 -0.0054578414 -1.2297031 -0.5215547 -389.22939 0 1107500 -389.22939 -389.22939 -0.006650251 -0.0010653946 -0.0040257287 -0.01485963 -389.22939 0 1107600 -389.22939 -389.22939 0.012307984 0.013525621 -0.005807092 0.029205423 -389.22939 0 1107700 -389.22939 -389.22939 -0.056506323 -0.064959658 -0.054617153 -0.049942159 -389.22939 0 1107800 -389.22939 -389.22939 -0.041363366 -0.015150807 -0.028315702 -0.080623588 -389.22939 0 1107856 -389.22939 -389.22939 0.0088533324 0.0075722004 0.009540265 0.0094475319 -389.22939 0 Loop time of 0.431301 on 1 procs for 751 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 = -389.220800121 -389.229390744 -389.229390744 Force two-norm initial, final = 0.918897 2.46416e-05 Force max component initial, final = 0.852053 1.13356e-05 Final line search alpha, max atom move = 1 1.13356e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 81.48 Neigh | 0.0232 | 0.0232 | 0.0232 | 0.0 | 5.38 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 3.43 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.13 Other | | 0.04126 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107856 -389.34942 -389.34942 -250.93882 -82.848884 -54.531855 -615.43574 -389.34942 0 1107900 -389.35579 -389.35579 -24.419609 -40.280643 -21.916943 -11.06124 -389.35579 0 1108000 -389.35621 -389.35621 -3.3776126 -4.2351093 -5.2390285 -0.65870007 -389.35621 0 1108100 -389.35623 -389.35623 0.38540011 -0.15849909 0.39272189 0.92197755 -389.35623 0 1108200 -389.35623 -389.35623 0.59950832 1.580996 0.10387266 0.11365632 -389.35623 0 1108300 -389.35623 -389.35623 0.15923763 0.24460426 0.088640745 0.14446789 -389.35623 0 1108400 -389.35623 -389.35623 0.048593542 0.048660782 0.012141849 0.084977996 -389.35623 0 1108500 -389.35623 -389.35623 0.034241374 -0.040369644 0.068268591 0.074825174 -389.35623 0 1108600 -389.35623 -389.35623 0.011882171 -0.07877593 0.073890025 0.040532419 -389.35623 0 1108694 -389.35623 -389.35623 0.00033551075 0.00032180903 0.00059516207 8.956116e-05 -389.35623 0 Loop time of 0.485603 on 1 procs for 838 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 = -389.349420529 -389.356231153 -389.356231153 Force two-norm initial, final = 0.790006 4.90657e-06 Force max component initial, final = 0.731238 1.04243e-06 Final line search alpha, max atom move = 1 1.04243e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3915 | 0.3915 | 0.3915 | 0.0 | 80.62 Neigh | 0.03073 | 0.03073 | 0.03073 | 0.0 | 6.33 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 3.43 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.04602 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 107 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 : 1108694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108694 -389.46217 -389.46217 -120.76992 56.206826 3.5550956 -422.07168 -389.46217 0 1108700 -389.46501 -389.46501 103.2795 181.8758 165.93056 -37.967848 -389.46501 0 1108800 -389.46608 -389.46608 -0.77551446 -2.3967248 2.0233614 -1.95318 -389.46608 0 1108900 -389.46609 -389.46609 0.99708025 0.81039424 -0.26531619 2.4461627 -389.46609 0 1109000 -389.46609 -389.46609 1.2504323 -0.39740644 1.6814534 2.46725 -389.46609 0 1109100 -389.46609 -389.46609 0.061585584 0.075396215 0.061566607 0.047793929 -389.46609 0 1109200 -389.46609 -389.46609 -0.0078375219 -0.0077745062 -0.0074900579 -0.0082480017 -389.46609 0 1109300 -389.46609 -389.46609 0.00050721799 -0.0067146321 -0.00075152916 0.0089878153 -389.46609 0 1109389 -389.46609 -389.46609 -2.6354663e-05 -0.00075857773 -0.00032160532 0.0010011191 -389.46609 0 Loop time of 0.402916 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 = -389.462166691 -389.466094449 -389.466094449 Force two-norm initial, final = 0.549173 1.58452e-06 Force max component initial, final = 0.501269 1.1893e-06 Final line search alpha, max atom move = 1 1.1893e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32449 | 0.32449 | 0.32449 | 0.0 | 80.54 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 6.41 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.45 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.13 Other | | 0.03808 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 90 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 : 1109389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109389 -389.54722 -389.54722 -63.846413 100.50621 46.508971 -338.55442 -389.54722 0 1109400 -389.54889 -389.54889 -7.1768568 -4.0147901 -9.5757664 -7.940014 -389.54889 0 1109500 -389.54914 -389.54914 -8.9292041 -12.448082 -5.979815 -8.3597151 -389.54914 0 1109600 -389.54915 -389.54915 -1.4818468 -1.4199921 -0.19677769 -2.8287705 -389.54915 0 1109700 -389.54915 -389.54915 -0.94983174 -2.2477699 0.048562439 -0.6502878 -389.54915 0 1109800 -389.54915 -389.54915 -0.084470729 -0.1130912 -0.033714636 -0.10660635 -389.54915 0 1109900 -389.54915 -389.54915 -0.00024600781 0.0018396788 0.00029198883 -0.0028696911 -389.54915 0 1110000 -389.54915 -389.54915 0.00059096526 0.00058682909 0.004589436 -0.0034033693 -389.54915 0 1110100 -389.54915 -389.54915 3.0947626e-05 3.096745e-05 3.1030629e-05 3.0844799e-05 -389.54915 0 1110187 -389.54915 -389.54915 8.5453402e-08 1.8127709e-07 1.5486929e-08 5.9596183e-08 -389.54915 0 Loop time of 0.442219 on 1 procs for 798 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 = -389.547222432 -389.54915052 -389.54915052 Force two-norm initial, final = 0.448224 4.81549e-10 Force max component initial, final = 0.401983 2.15161e-10 Final line search alpha, max atom move = 1 2.15161e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37149 | 0.37149 | 0.37149 | 0.0 | 84.01 Neigh | 0.011697 | 0.011697 | 0.011697 | 0.0 | 2.64 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.13 Other | | 0.04368 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1110187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110187 -389.59846 -389.59846 -65.156289 32.770187 64.881033 -293.12009 -389.59846 0 1110200 -389.59917 -389.59917 8.8913049 19.117897 23.570533 -16.014516 -389.59917 0 1110300 -389.59939 -389.59939 -2.8728091 -3.2131852 -10.469031 5.0637891 -389.59939 0 1110400 -389.5994 -389.5994 0.12994841 0.07159479 -1.7295102 2.0477607 -389.5994 0 1110500 -389.5994 -389.5994 -0.039895499 0.058517387 -0.75130287 0.57309899 -389.5994 0 1110600 -389.5994 -389.5994 0.0012614862 0.020554716 0.16006198 -0.17683224 -389.5994 0 1110700 -389.5994 -389.5994 -0.001864126 -0.00032023481 0.001518549 -0.0067906922 -389.5994 0 1110800 -389.5994 -389.5994 0.0031039862 0.001395285 0.0024670231 0.0054496504 -389.5994 0 1110900 -389.5994 -389.5994 -0.033601369 -0.030805136 -0.036280127 -0.033718846 -389.5994 0 1111000 -389.5994 -389.5994 3.6151601e-05 4.2242835e-06 6.5612767e-05 3.8617753e-05 -389.5994 0 1111100 -389.5994 -389.5994 -2.3648957e-09 2.7832178e-08 -4.075785e-08 5.8309846e-09 -389.5994 0 1111200 -389.5994 -389.5994 1.0130281e-08 -3.9241803e-09 6.5342814e-09 2.7780741e-08 -389.5994 0 1111223 -389.5994 -389.5994 -3.3821775e-09 -5.6216223e-09 -3.4820852e-09 -1.0428252e-09 -389.5994 0 Loop time of 0.580518 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598461166 -389.599396111 -389.599396111 Force two-norm initial, final = 0.368203 1.07628e-11 Force max component initial, final = 0.348004 6.67256e-12 Final line search alpha, max atom move = 1 6.67256e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 82.93 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 3.83 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 3.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05652 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 77 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 : 1111223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111223 -389.61946 -389.61946 -2.1274976 -2.1280284 76.239489 -80.493953 -389.61946 0 1111300 -389.61951 -389.61951 2.8624939 0.49945188 5.1521333 2.9358965 -389.61951 0 1111400 -389.61951 -389.61951 0.0046093922 0.023301717 -0.073985277 0.064511736 -389.61951 0 1111500 -389.61951 -389.61951 0.00019437611 0.00040685485 0.0002095062 -3.323272e-05 -389.61951 0 1111526 -389.61951 -389.61951 0.001262232 0.0012223837 0.0015037297 0.0010605827 -389.61951 0 Loop time of 0.172034 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619456244 -389.619510928 -389.619510928 Force two-norm initial, final = 0.132625 2.66104e-06 Force max component initial, final = 0.0955556 1.7849e-06 Final line search alpha, max atom move = 1 1.7849e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14216 | 0.14216 | 0.14216 | 0.0 | 82.63 Neigh | 0.0067239 | 0.0067239 | 0.0067239 | 0.0 | 3.91 Comm | 0.0058982 | 0.0058982 | 0.0058982 | 0.0 | 3.43 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.14 Other | | 0.01698 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 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 : 1111526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111526 -389.61511 -389.61511 29.392712 -34.234469 79.241232 43.171374 -389.61511 0 1111600 -389.61515 -389.61515 0.91056657 1.4786659 0.65469409 0.59833978 -389.61515 0 1111700 -389.61515 -389.61515 0.69612096 -0.28220815 1.2507374 1.1198336 -389.61515 0 1111800 -389.61515 -389.61515 0.36005153 0.41422022 0.17314945 0.49278492 -389.61515 0 1111900 -389.61515 -389.61515 -0.0064425834 0.054344326 -0.22079467 0.1471226 -389.61515 0 1111957 -389.61515 -389.61515 0.00027913261 0.0034894896 0.018235843 -0.020887934 -389.61515 0 Loop time of 0.233733 on 1 procs for 431 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 = -389.615112839 -389.615151489 -389.615151489 Force two-norm initial, final = 0.116249 3.37957e-05 Force max component initial, final = 0.0940677 2.47963e-05 Final line search alpha, max atom move = 1 2.47963e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20125 | 0.20125 | 0.20125 | 0.0 | 86.10 Neigh | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.26 Comm | 0.0076699 | 0.0076699 | 0.0076699 | 0.0 | 3.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.13 Other | | 0.02386 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1111957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111957 -389.59158 -389.59158 64.031733 -61.696643 86.364591 167.42725 -389.59158 0 1112000 -389.59187 -389.59187 2.2639275 2.6996747 2.6733937 1.4187141 -389.59187 0 1112100 -389.59188 -389.59188 -2.0477501 -1.8976107 -3.1373319 -1.1083078 -389.59188 0 1112200 -389.59188 -389.59188 -0.67685699 -0.6142679 -0.57806162 -0.83824144 -389.59188 0 1112300 -389.59188 -389.59188 -0.79236527 -0.61823679 -0.76358701 -0.99527201 -389.59188 0 1112400 -389.59188 -389.59188 -0.027226657 -0.023062693 -0.024941052 -0.033676228 -389.59188 0 1112500 -389.59188 -389.59188 0.00044552755 0.00075354027 0.0035144084 -0.0029313661 -389.59188 0 1112600 -389.59188 -389.59188 7.0527722e-05 -0.00017995418 6.6451607e-05 0.00032508573 -389.59188 0 1112602 -389.59188 -389.59188 0.00099363683 0.0027393687 0.00051450646 -0.00027296472 -389.59188 0 Loop time of 0.360563 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.591582491 -389.591882302 -389.591882302 Force two-norm initial, final = 0.241476 3.42999e-06 Force max component initial, final = 0.198761 3.25273e-06 Final line search alpha, max atom move = 1 3.25273e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30127 | 0.30127 | 0.30127 | 0.0 | 83.55 Neigh | 0.010744 | 0.010744 | 0.010744 | 0.0 | 2.98 Comm | 0.012198 | 0.012198 | 0.012198 | 0.0 | 3.38 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.14 Other | | 0.03576 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1112602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112602 -389.55604 -389.55604 62.133002 -113.80896 68.786048 231.42192 -389.55604 0 1112700 -389.55653 -389.55653 -0.89611783 -0.47783886 -0.70618159 -1.504333 -389.55653 0 1112800 -389.55653 -389.55653 0.085603564 -0.0050060351 0.1896224 0.072194333 -389.55653 0 1112900 -389.55653 -389.55653 0.0068104974 0.0090652688 0.0017215161 0.0096447073 -389.55653 0 1113000 -389.55653 -389.55653 0.033036277 0.076613677 -0.091815664 0.11431082 -389.55653 0 1113100 -389.55653 -389.55653 -4.022947e-05 -0.0051452988 0.002873797 0.0021508134 -389.55653 0 1113200 -389.55653 -389.55653 -2.2082466e-06 1.295709e-05 -7.3544332e-06 -1.2227397e-05 -389.55653 0 1113300 -389.55653 -389.55653 -1.2949184e-08 3.6546896e-07 -9.3550975e-07 5.3119324e-07 -389.55653 0 1113400 -389.55653 -389.55653 -1.888338e-09 1.4383856e-08 -1.1406314e-08 -8.6425554e-09 -389.55653 0 1113434 -389.55653 -389.55653 -6.8700066e-09 -3.9438317e-09 -9.1487738e-09 -7.5174144e-09 -389.55653 0 Loop time of 0.46375 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556036486 -389.556529617 -389.556529617 Force two-norm initial, final = 0.323996 2.34343e-11 Force max component initial, final = 0.274753 1.08624e-11 Final line search alpha, max atom move = 1 1.08624e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38822 | 0.38822 | 0.38822 | 0.0 | 83.71 Neigh | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.00 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 3.33 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.13 Other | | 0.04547 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1113434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113434 -389.51522 -389.51522 -17.526507 -194.18927 3.5017249 138.10802 -389.51522 0 1113500 -389.51553 -389.51553 -11.676948 -15.783557 -10.80827 -8.4390167 -389.51553 0 1113600 -389.51553 -389.51553 -0.3743638 0.25264588 -0.76189606 -0.61384121 -389.51553 0 1113700 -389.51553 -389.51553 -0.015091934 -0.014370019 -0.027489685 -0.0034160995 -389.51553 0 1113800 -389.51553 -389.51553 0.20331565 0.086546344 0.32357975 0.19982087 -389.51553 0 1113900 -389.51553 -389.51553 -0.00059430661 -0.0005563101 -0.00059844684 -0.00062816288 -389.51553 0 1114000 -389.51553 -389.51553 -9.1498643e-05 -9.4691272e-05 -0.00011387445 -6.5930206e-05 -389.51553 0 1114100 -389.51553 -389.51553 -1.8283712e-08 9.2465201e-09 2.7709449e-07 -3.4119214e-07 -389.51553 0 1114200 -389.51553 -389.51553 -2.6546588e-08 -2.5304098e-08 -3.451354e-08 -1.9822126e-08 -389.51553 0 1114290 -389.51553 -389.51553 -5.418678e-10 -2.0381727e-09 8.2908918e-10 -4.1651989e-10 -389.51553 0 Loop time of 0.468707 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515224837 -389.515530333 -389.515530333 Force two-norm initial, final = 0.288015 4.87217e-12 Force max component initial, final = 0.230566 2.42055e-12 Final line search alpha, max atom move = 1 2.42055e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39924 | 0.39924 | 0.39924 | 0.0 | 85.18 Neigh | 0.0068488 | 0.0068488 | 0.0068488 | 0.0 | 1.46 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.25 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.13 Other | | 0.04666 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1114290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114290 -389.474 -389.474 -55.739536 -225.16978 -24.276691 82.227868 -389.474 0 1114300 -389.47414 -389.47414 2.5364857 6.3869663 23.410375 -22.187885 -389.47414 0 1114400 -389.47416 -389.47416 0.33764398 0.25992615 0.084013414 0.66899236 -389.47416 0 1114500 -389.47416 -389.47416 0.41801236 0.69544854 0.7300129 -0.17142437 -389.47416 0 1114600 -389.47416 -389.47416 0.23275915 0.27026425 0.32440401 0.10360921 -389.47416 0 1114700 -389.47416 -389.47416 -0.0013910425 -0.015274006 0.11306261 -0.10196173 -389.47416 0 1114800 -389.47416 -389.47416 -0.0069381671 -0.003146181 -0.010487461 -0.0071808598 -389.47416 0 1114900 -389.47416 -389.47416 -0.00052935844 -8.8470873e-05 -0.00089933465 -0.00060026978 -389.47416 0 1115000 -389.47416 -389.47416 1.1911185e-06 1.2403425e-06 1.1895353e-06 1.1434777e-06 -389.47416 0 1115100 -389.47416 -389.47416 -4.4916297e-08 -8.2592226e-08 1.9858928e-08 -7.2015593e-08 -389.47416 0 1115190 -389.47416 -389.47416 -2.1270881e-08 -2.1099023e-08 -2.209867e-08 -2.0614949e-08 -389.47416 0 Loop time of 0.497366 on 1 procs for 900 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 = -389.474002542 -389.474164143 -389.474164143 Force two-norm initial, final = 0.289033 4.73593e-11 Force max component initial, final = 0.267352 2.62368e-11 Final line search alpha, max atom move = 1 2.62368e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4218 | 0.4218 | 0.4218 | 0.0 | 84.81 Neigh | 0.0091674 | 0.0091674 | 0.0091674 | 0.0 | 1.84 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 3.27 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.14 Other | | 0.04935 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1115190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115190 -389.43584 -389.43584 -1.0314208 -117.49682 -18.494614 132.89717 -389.43584 0 1115200 -389.43601 -389.43601 2.7967518 7.5930451 2.3261419 -1.5289316 -389.43601 0 1115300 -389.43606 -389.43606 1.2904045 2.7275071 -0.26020867 1.4039152 -389.43606 0 1115400 -389.43606 -389.43606 0.48127932 -0.35979429 0.85619823 0.94743402 -389.43606 0 1115500 -389.43606 -389.43606 -0.025913656 0.022141966 0.037231952 -0.13711489 -389.43606 0 1115600 -389.43606 -389.43606 -0.0033298414 -0.012741811 0.0016639955 0.0010882915 -389.43606 0 1115700 -389.43606 -389.43606 -0.011977958 -0.013755701 -0.0094117575 -0.012766416 -389.43606 0 1115800 -389.43606 -389.43606 -4.7595328e-05 -0.00019102973 0.00045732869 -0.00040908494 -389.43606 0 1115900 -389.43606 -389.43606 -4.560461e-06 -1.2150691e-05 -2.6456444e-05 2.4925752e-05 -389.43606 0 1116000 -389.43606 -389.43606 6.0439203e-09 2.2032492e-08 -1.2200689e-08 8.2999586e-09 -389.43606 0 1116100 -389.43606 -389.43606 1.0298093e-08 7.2499671e-09 1.1395915e-08 1.2248397e-08 -389.43606 0 1116200 -389.43606 -389.43606 7.2244927e-09 3.3961077e-09 1.36669e-08 4.6104705e-09 -389.43606 0 1116209 -389.43606 -389.43606 -2.080493e-08 -1.7019619e-08 -4.0839502e-09 -4.131122e-08 -389.43606 0 Loop time of 0.562496 on 1 procs for 1019 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43583685 -389.43605758 -389.43605758 Force two-norm initial, final = 0.217098 5.57174e-11 Force max component initial, final = 0.157785 4.90393e-11 Final line search alpha, max atom move = 1 4.90393e-11 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4749 | 0.4749 | 0.4749 | 0.0 | 84.43 Neigh | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.27 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.13 Other | | 0.05534 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1116209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116209 -389.40516 -389.40516 89.992054 87.878155 -2.21879 184.3168 -389.40516 0 1116300 -389.40549 -389.40549 2.7830855 6.068599 -2.5248466 4.8055041 -389.40549 0 1116400 -389.4055 -389.4055 0.93532915 -0.25548605 1.9009616 1.1605119 -389.4055 0 1116500 -389.4055 -389.4055 0.92235882 0.11815032 0.98295064 1.6659755 -389.4055 0 1116600 -389.4055 -389.4055 0.018664215 -0.024625573 0.042519296 0.038098921 -389.4055 0 1116700 -389.4055 -389.4055 -0.02576003 0.028803203 -0.034121061 -0.071962232 -389.4055 0 1116800 -389.4055 -389.4055 -0.00016474948 -0.00077162123 0.00015568481 0.00012168798 -389.4055 0 1116900 -389.4055 -389.4055 4.2333901e-05 4.0867495e-05 1.1896087e-05 7.4238122e-05 -389.4055 0 1117000 -389.4055 -389.4055 9.8402474e-09 -1.1863322e-07 8.4796237e-08 6.3357724e-08 -389.4055 0 1117042 -389.4055 -389.4055 2.6478574e-08 1.9366443e-08 3.8038488e-08 2.2030792e-08 -389.4055 0 Loop time of 0.463195 on 1 procs for 833 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 = -389.405162121 -389.40549658 -389.40549658 Force two-norm initial, final = 0.248742 5.88565e-11 Force max component initial, final = 0.218837 4.51749e-11 Final line search alpha, max atom move = 1 4.51749e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3897 | 0.3897 | 0.3897 | 0.0 | 84.13 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 2.58 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.04564 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1117042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117042 -389.38524 -389.38524 81.394372 99.246156 -9.6775177 154.61448 -389.38524 0 1117100 -389.38542 -389.38542 -1.6637724 2.1316764 -4.2459318 -2.8770617 -389.38542 0 1117200 -389.38542 -389.38542 -0.02119166 -0.016609771 -0.048238674 0.0012734652 -389.38542 0 1117300 -389.38542 -389.38542 0.0017922157 -0.00079850701 -0.0025483079 0.0087234621 -389.38542 0 1117400 -389.38542 -389.38542 -0.0009093472 -0.004637385 0.0086437729 -0.0067344295 -389.38542 0 1117445 -389.38542 -389.38542 -0.00067507627 0.0022966597 -0.0049520406 0.00063015217 -389.38542 0 Loop time of 0.23272 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385236502 -389.385424729 -389.385424729 Force two-norm initial, final = 0.221618 6.57968e-06 Force max component initial, final = 0.183596 5.88169e-06 Final line search alpha, max atom move = 1 5.88169e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1887 | 0.1887 | 0.1887 | 0.0 | 81.08 Neigh | 0.013159 | 0.013159 | 0.013159 | 0.0 | 5.65 Comm | 0.0080574 | 0.0080574 | 0.0080574 | 0.0 | 3.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.12 Other | | 0.02248 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1117445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117445 -389.37196 -389.37196 48.012818 40.272523 -16.20697 119.9729 -389.37196 0 1117500 -389.37203 -389.37203 -5.9799504 -8.5681158 -7.7210203 -1.6507152 -389.37203 0 1117600 -389.37204 -389.37204 -2.1280046 -2.9587081 -1.8737579 -1.5515479 -389.37204 0 1117700 -389.37204 -389.37204 -1.4118426 -1.236133 -2.1271186 -0.87227625 -389.37204 0 1117800 -389.37204 -389.37204 -0.24993352 0.054938278 -0.2313957 -0.57334314 -389.37204 0 1117900 -389.37204 -389.37204 -0.0028332492 -0.001014376 -0.0026161991 -0.0048691725 -389.37204 0 1118000 -389.37204 -389.37204 -0.00018462278 0.00010208366 -0.0010422237 0.00038627168 -389.37204 0 1118100 -389.37204 -389.37204 -3.4117859e-06 -1.082885e-05 -1.085875e-05 1.1452242e-05 -389.37204 0 1118200 -389.37204 -389.37204 -2.1426847e-07 -9.4899647e-07 1.6951767e-07 1.3667339e-07 -389.37204 0 1118300 -389.37204 -389.37204 -2.7223675e-08 -3.1424859e-08 -2.7279551e-08 -2.2966615e-08 -389.37204 0 1118359 -389.37204 -389.37204 -5.0923065e-09 -5.0717914e-09 -4.4722146e-09 -5.7329133e-09 -389.37204 0 Loop time of 0.492732 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371960015 -389.37204236 -389.37204236 Force two-norm initial, final = 0.152751 1.35823e-11 Force max component initial, final = 0.142477 6.80792e-12 Final line search alpha, max atom move = 1 6.80792e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41842 | 0.41842 | 0.41842 | 0.0 | 84.92 Neigh | 0.0065689 | 0.0065689 | 0.0065689 | 0.0 | 1.33 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.35 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.05049 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1118359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118359 -389.36024 -389.36024 17.469285 -36.706996 -8.2230683 97.337919 -389.36024 0 1118400 -389.36028 -389.36028 -5.1020618 -2.6643751 -3.1421841 -9.4996261 -389.36028 0 1118500 -389.36028 -389.36028 -0.012795597 -0.18335875 0.077500911 0.067471044 -389.36028 0 1118600 -389.36028 -389.36028 0.036192683 -0.0099754321 0.094165229 0.024388253 -389.36028 0 1118700 -389.36028 -389.36028 0.041123524 0.042642661 0.024326933 0.056400978 -389.36028 0 1118800 -389.36028 -389.36028 -0.001883485 0.03163533 0.010033401 -0.047319185 -389.36028 0 1118900 -389.36028 -389.36028 0.00036796492 0.0031369058 0.0018827988 -0.0039158098 -389.36028 0 1119000 -389.36028 -389.36028 4.2199699e-06 3.0631713e-05 5.5555582e-05 -7.3527385e-05 -389.36028 0 1119100 -389.36028 -389.36028 -1.4818156e-07 -5.5720737e-06 5.2890271e-06 -1.6149804e-07 -389.36028 0 1119200 -389.36028 -389.36028 -1.854507e-08 -1.9483233e-08 -4.0472257e-08 4.3202785e-09 -389.36028 0 1119264 -389.36028 -389.36028 -3.3337936e-08 -3.3703011e-08 -2.9475655e-08 -3.6835142e-08 -389.36028 0 Loop time of 0.495559 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360235529 -389.360283445 -389.360283445 Force two-norm initial, final = 0.124464 6.98281e-11 Force max component initial, final = 0.115604 4.37435e-11 Final line search alpha, max atom move = 1 4.37435e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41924 | 0.41924 | 0.41924 | 0.0 | 84.60 Neigh | 0.0082936 | 0.0082936 | 0.0082936 | 0.0 | 1.67 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 3.38 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.13 Other | | 0.0505 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1119264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119264 -389.35471 -389.35471 -8.923206 -90.120446 -8.6945284 72.045356 -389.35471 0 1119300 -389.35475 -389.35475 -0.15558592 -0.17996548 -0.028224597 -0.2585677 -389.35475 0 1119400 -389.35476 -389.35476 -0.90399438 -0.40128962 -1.1249985 -1.1856951 -389.35476 0 1119500 -389.35476 -389.35476 -0.46736952 -0.61506432 -0.57784782 -0.20919643 -389.35476 0 1119600 -389.35476 -389.35476 -0.13098388 -0.092257983 -0.14147543 -0.15921824 -389.35476 0 1119700 -389.35476 -389.35476 0.0059917506 0.02807241 0.005461206 -0.015558364 -389.35476 0 1119800 -389.35476 -389.35476 -0.00047703186 -0.00059525399 9.8994487e-05 -0.00093483606 -389.35476 0 1119900 -389.35476 -389.35476 -6.572151e-05 -0.00050176849 0.00013655054 0.00016805342 -389.35476 0 1120000 -389.35476 -389.35476 -2.0668218e-07 1.8554021e-07 -4.2743416e-07 -3.781526e-07 -389.35476 0 1120049 -389.35476 -389.35476 -7.6871183e-09 -7.3410112e-07 -7.6631689e-07 1.4773567e-06 -389.35476 0 Loop time of 0.422231 on 1 procs for 785 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 = -389.35471324 -389.354756273 -389.354756273 Force two-norm initial, final = 0.138471 2.16803e-09 Force max component initial, final = 0.107035 1.75443e-09 Final line search alpha, max atom move = 1 1.75443e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36024 | 0.36024 | 0.36024 | 0.0 | 85.32 Neigh | 0.0046082 | 0.0046082 | 0.0046082 | 0.0 | 1.09 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.28 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.15 Other | | 0.04281 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120049 -389.35933 -389.35933 -36.46203 -139.65424 -17.41075 47.678898 -389.35933 0 1120100 -389.35942 -389.35942 -0.32314421 3.2584626 -1.5041613 -2.7237339 -389.35942 0 1120200 -389.35942 -389.35942 0.12920417 0.80679512 -0.20349194 -0.21569068 -389.35942 0 1120300 -389.35942 -389.35942 -0.00095221756 -0.0022570871 0.0042335477 -0.0048331132 -389.35942 0 1120400 -389.35942 -389.35942 -0.00058790102 -0.0011125172 0.00063783073 -0.0012890166 -389.35942 0 1120441 -389.35942 -389.35942 6.3598459e-05 -0.00021540696 -0.00010262234 0.00050882468 -389.35942 0 Loop time of 0.212906 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359332828 -389.359424863 -389.359424863 Force two-norm initial, final = 0.179982 6.74842e-07 Force max component initial, final = 0.165865 6.0423e-07 Final line search alpha, max atom move = 1 6.0423e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18058 | 0.18058 | 0.18058 | 0.0 | 84.82 Neigh | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 1.62 Comm | 0.0070477 | 0.0070477 | 0.0070477 | 0.0 | 3.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.14 Other | | 0.0215 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1120441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120441 -389.37267 -389.37267 62.521851 78.322201 2.1089365 107.13442 -389.37267 0 1120500 -389.37275 -389.37275 1.6212439 1.4281894 1.575871 1.8596713 -389.37275 0 1120600 -389.37275 -389.37275 0.84009183 1.313274 0.54241049 0.66459105 -389.37275 0 1120700 -389.37275 -389.37275 0.44196314 0.55467068 0.24944544 0.52177329 -389.37275 0 1120800 -389.37275 -389.37275 1.1676327 1.048189 1.667088 0.78762105 -389.37275 0 1120900 -389.37275 -389.37275 0.037523137 0.11046498 -0.0065427016 0.0086471284 -389.37275 0 1121000 -389.37275 -389.37275 0.010520425 0.025599029 -0.020794774 0.026757021 -389.37275 0 1121100 -389.37275 -389.37275 0.0012092813 0.0036707029 -0.00051382765 0.00047096849 -389.37275 0 1121200 -389.37275 -389.37275 4.3836661e-06 0.00068387582 -0.00056271343 -0.00010801139 -389.37275 0 1121300 -389.37275 -389.37275 -8.6824077e-07 -7.3359475e-07 -9.7795931e-07 -8.9316826e-07 -389.37275 0 1121361 -389.37275 -389.37275 3.9178104e-08 5.0372665e-08 2.7690657e-08 3.9470989e-08 -389.37275 0 Loop time of 0.497607 on 1 procs for 920 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 = -389.372666494 -389.372751996 -389.372751996 Force two-norm initial, final = 0.160032 8.41846e-11 Force max component initial, final = 0.127237 5.98266e-11 Final line search alpha, max atom move = 1 5.98266e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42157 | 0.42157 | 0.42157 | 0.0 | 84.72 Neigh | 0.0087795 | 0.0087795 | 0.0087795 | 0.0 | 1.76 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05007 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1121361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121361 -389.39097 -389.39097 122.64378 194.24312 8.0052178 165.68301 -389.39097 0 1121400 -389.39112 -389.39112 -4.9806018 -4.0600846 -11.778087 0.89636617 -389.39112 0 1121500 -389.39114 -389.39114 1.6721347 1.4967596 2.3341856 1.1854588 -389.39114 0 1121600 -389.39114 -389.39114 -0.32075483 0.52715735 -0.61375084 -0.87567099 -389.39114 0 1121700 -389.39114 -389.39114 -0.28777861 0.15323202 -0.58508571 -0.43148213 -389.39114 0 1121800 -389.39114 -389.39114 -0.099392424 -0.078117241 -0.11435385 -0.10570618 -389.39114 0 1121900 -389.39114 -389.39114 0.0029812013 0.0029420585 0.0032890318 0.0027125136 -389.39114 0 1121923 -389.39114 -389.39114 3.6409199e-05 -9.2219258e-05 0.0070306359 -0.006829189 -389.39114 0 Loop time of 0.309334 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390973915 -389.391141008 -389.391141008 Force two-norm initial, final = 0.304381 1.17401e-05 Force max component initial, final = 0.23071 8.35306e-06 Final line search alpha, max atom move = 1 8.35306e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25731 | 0.25731 | 0.25731 | 0.0 | 83.18 Neigh | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.33 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 3.39 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.13 Other | | 0.03076 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1121923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121923 -389.41148 -389.41148 138.3011 178.20974 16.1724 220.52115 -389.41148 0 1122000 -389.41176 -389.41176 -0.52472019 -0.61086889 -0.47208891 -0.49120276 -389.41176 0 1122100 -389.41178 -389.41178 -1.7224458 -1.3986205 -1.136344 -2.6323729 -389.41178 0 1122200 -389.41178 -389.41178 -0.53637007 -0.4710212 -0.3611611 -0.77692793 -389.41178 0 1122300 -389.41178 -389.41178 -0.0046301116 0.00089366771 0.015120149 -0.029904151 -389.41178 0 1122400 -389.41178 -389.41178 -0.0090631711 -0.0086380696 -0.010243154 -0.0083082894 -389.41178 0 1122500 -389.41178 -389.41178 -1.3628713e-05 0.00010367544 -0.00020574145 6.1179871e-05 -389.41178 0 1122600 -389.41178 -389.41178 -4.0103869e-06 -5.6840576e-06 -3.6098105e-06 -2.7372927e-06 -389.41178 0 1122654 -389.41178 -389.41178 9.9402979e-08 1.0279248e-07 9.1644733e-08 1.0377173e-07 -389.41178 0 Loop time of 0.406404 on 1 procs for 731 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 = -389.411479897 -389.41177632 -389.41177632 Force two-norm initial, final = 0.338655 3.31518e-10 Force max component initial, final = 0.261966 1.23272e-10 Final line search alpha, max atom move = 1 1.23272e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33623 | 0.33623 | 0.33623 | 0.0 | 82.73 Neigh | 0.015621 | 0.015621 | 0.015621 | 0.0 | 3.84 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 3.40 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.04012 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1122654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122654 -389.43148 -389.43148 131.93445 108.39779 29.297759 258.1078 -389.43148 0 1122700 -389.43197 -389.43197 0.81355501 0.8021833 5.4152095 -3.7767277 -389.43197 0 1122800 -389.43207 -389.43207 4.1967713 8.1273445 -0.42983692 4.8928064 -389.43207 0 1122900 -389.43207 -389.43207 1.8690943 1.0385883 2.6861072 1.8825875 -389.43207 0 1123000 -389.43207 -389.43207 -0.23650126 -0.18053616 -0.25692867 -0.27203895 -389.43207 0 1123089 -389.43207 -389.43207 1.7482138e-05 -0.013512494 0.0051342753 0.0084306648 -389.43207 0 Loop time of 0.24623 on 1 procs for 435 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 = -389.431480858 -389.432071338 -389.432071338 Force two-norm initial, final = 0.335933 2.09784e-05 Force max component initial, final = 0.306682 1.60598e-05 Final line search alpha, max atom move = 1 1.60598e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19929 | 0.19929 | 0.19929 | 0.0 | 80.94 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 5.51 Comm | 0.0086687 | 0.0086687 | 0.0086687 | 0.0 | 3.52 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.13 Other | | 0.02435 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 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 : 1123089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123089 -389.44827 -389.44827 -46.375688 -32.614733 1.2573904 -107.76972 -389.44827 0 1123100 -389.44837 -389.44837 26.457698 31.281599 35.058094 13.033401 -389.44837 0 1123200 -389.44843 -389.44843 1.6765576 1.2655148 2.0553475 1.7088106 -389.44843 0 1123300 -389.44844 -389.44844 0.42569892 0.98832475 0.31249745 -0.023725435 -389.44844 0 1123400 -389.44844 -389.44844 0.27134681 -0.038979935 0.2618916 0.59112877 -389.44844 0 1123500 -389.44844 -389.44844 0.00028218058 0.0023603764 0.0010846673 -0.002598502 -389.44844 0 1123600 -389.44844 -389.44844 -0.00010715535 -0.00014560188 -0.00032047814 0.00014461397 -389.44844 0 1123700 -389.44844 -389.44844 -2.0777601e-06 -1.5547561e-06 -2.4826954e-06 -2.1958288e-06 -389.44844 0 1123757 -389.44844 -389.44844 3.5437528e-08 8.1968781e-08 2.9757017e-08 -5.4132144e-09 -389.44844 0 Loop time of 0.368792 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448269884 -389.44843521 -389.44843521 Force two-norm initial, final = 0.136616 1.15341e-10 Force max component initial, final = 0.128089 9.74117e-11 Final line search alpha, max atom move = 1 9.74117e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30667 | 0.30667 | 0.30667 | 0.0 | 83.16 Neigh | 0.011905 | 0.011905 | 0.011905 | 0.0 | 3.23 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.42 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Other | | 0.03705 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1123757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123757 -389.45551 -389.45551 -1.6491826 -7.907652 1.6742256 1.2858786 -389.45551 0 1123800 -389.45552 -389.45552 0.068552826 0.066424083 0.11773892 0.021495472 -389.45552 0 1123900 -389.45552 -389.45552 0.00040014062 0.00046688592 0.00021489213 0.00051864381 -389.45552 0 1124000 -389.45552 -389.45552 0.00047725147 0.00051978704 0.00048346516 0.00042850221 -389.45552 0 1124100 -389.45552 -389.45552 6.9191927e-08 1.2919237e-07 -9.2675792e-09 8.7650992e-08 -389.45552 0 1124200 -389.45552 -389.45552 -1.1082115e-08 -6.184684e-08 -5.7578742e-08 8.6179237e-08 -389.45552 0 1124268 -389.45552 -389.45552 -1.690589e-08 -1.4804878e-08 -2.0678452e-08 -1.523434e-08 -389.45552 0 Loop time of 0.271183 on 1 procs for 511 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 = -389.455509812 -389.455516046 -389.455516046 Force two-norm initial, final = 0.0134297 3.82834e-11 Force max component initial, final = 0.0093975 2.45741e-11 Final line search alpha, max atom move = 1 2.45741e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2319 | 0.2319 | 0.2319 | 0.0 | 85.51 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.42 Comm | 0.0091286 | 0.0091286 | 0.0091286 | 0.0 | 3.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.14 Other | | 0.02858 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 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 : 1124268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124268 -389.44789 -389.44789 -107.50431 -82.08648 -23.210094 -217.21636 -389.44789 0 1124300 -389.44816 -389.44816 4.5239769 15.194014 32.987283 -34.609366 -389.44816 0 1124400 -389.44823 -389.44823 -1.5416122 -1.7493532 -0.34950631 -2.5259772 -389.44823 0 1124500 -389.44823 -389.44823 -2.3782658 -1.7123051 -1.9256734 -3.496819 -389.44823 0 1124600 -389.44823 -389.44823 -1.5304397 -1.3378845 -2.0294197 -1.2240148 -389.44823 0 1124700 -389.44824 -389.44824 -0.85784145 -0.9595753 -0.50667768 -1.1072714 -389.44824 0 1124800 -389.44824 -389.44824 -0.35488978 -0.40114078 -0.1355752 -0.52795335 -389.44824 0 1124900 -389.44824 -389.44824 -0.36065186 -0.43795603 -0.31432757 -0.32967197 -389.44824 0 1125000 -389.44824 -389.44824 0.13793929 0.4126679 0.026211132 -0.025061148 -389.44824 0 1125100 -389.44824 -389.44824 -0.00015436042 0.00015532197 -0.0022133819 0.0015949787 -389.44824 0 1125200 -389.44824 -389.44824 -6.4498218e-07 -5.1513104e-06 -1.8109671e-06 5.0273309e-06 -389.44824 0 1125215 -389.44824 -389.44824 6.1703553e-05 6.6636802e-05 6.1517105e-05 5.6956752e-05 -389.44824 0 Loop time of 0.520938 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447890092 -389.448238615 -389.448238615 Force two-norm initial, final = 0.278546 1.36554e-07 Force max component initial, final = 0.25814 7.91732e-08 Final line search alpha, max atom move = 1 7.91732e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42756 | 0.42756 | 0.42756 | 0.0 | 82.07 Neigh | 0.022821 | 0.022821 | 0.022821 | 0.0 | 4.38 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 3.46 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05172 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1125215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125215 -389.42044 -389.42044 -150.07423 -148.93387 -37.740371 -263.54846 -389.42044 0 1125300 -389.42083 -389.42083 -2.7865418 21.558769 -13.821353 -16.097041 -389.42083 0 1125400 -389.42084 -389.42084 -1.2759492 -2.4081395 -0.47035135 -0.94935675 -389.42084 0 1125500 -389.42084 -389.42084 -0.87770633 -0.075755507 -1.3013594 -1.2560041 -389.42084 0 1125600 -389.42084 -389.42084 -0.012687254 -0.072491198 0.19692913 -0.16249969 -389.42084 0 1125700 -389.42084 -389.42084 -0.0024688098 -0.019095069 0.035883383 -0.024194744 -389.42084 0 1125800 -389.42084 -389.42084 -0.003901364 -0.015689343 0.0026711391 0.0013141124 -389.42084 0 1125900 -389.42084 -389.42084 -0.00022420993 0.0090529665 -0.00092355391 -0.0088020424 -389.42084 0 1126000 -389.42084 -389.42084 0.00039504097 0.00028824466 0.0005663949 0.00033048334 -389.42084 0 1126100 -389.42084 -389.42084 -7.4600602e-07 -5.6961978e-06 6.3350747e-06 -2.876895e-06 -389.42084 0 1126200 -389.42084 -389.42084 3.9658438e-08 -3.4582415e-08 9.5263016e-08 5.8294714e-08 -389.42084 0 1126220 -389.42084 -389.42084 1.0989215e-08 4.4904171e-08 -2.1122781e-08 9.1862569e-09 -389.42084 0 Loop time of 0.544678 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420442484 -389.420837582 -389.420837582 Force two-norm initial, final = 0.363907 6.04948e-11 Force max component initial, final = 0.313137 5.33428e-11 Final line search alpha, max atom move = 1 5.33428e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45562 | 0.45562 | 0.45562 | 0.0 | 83.65 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.66 Comm | 0.018522 | 0.018522 | 0.018522 | 0.0 | 3.40 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.05521 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1126220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126220 -389.36476 -389.36476 -7.1207783 -77.955625 -36.283851 92.877142 -389.36476 0 1126300 -389.36552 -389.36552 0.59278541 0.96349104 0.2950468 0.51981838 -389.36552 0 1126400 -389.36552 -389.36552 0.15898951 0.43611153 -0.25866432 0.29952132 -389.36552 0 1126500 -389.36552 -389.36552 0.14994659 0.56978966 0.24324958 -0.36319947 -389.36552 0 1126600 -389.36552 -389.36552 0.45728407 0.64551575 0.52932791 0.19700855 -389.36552 0 1126700 -389.36552 -389.36552 -0.026410267 -0.027006733 -0.027764326 -0.024459741 -389.36552 0 1126707 -389.36552 -389.36552 -0.0039572923 0.0025497623 0.0049201387 -0.019341778 -389.36552 0 Loop time of 0.261132 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364764954 -389.365518239 -389.365518239 Force two-norm initial, final = 0.185667 2.63408e-05 Force max component initial, final = 0.110328 2.29732e-05 Final line search alpha, max atom move = 1 2.29732e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21993 | 0.21993 | 0.21993 | 0.0 | 84.22 Neigh | 0.0055676 | 0.0055676 | 0.0055676 | 0.0 | 2.13 Comm | 0.0088162 | 0.0088162 | 0.0088162 | 0.0 | 3.38 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.14 Other | | 0.0264 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1126707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126707 -389.27984 -389.27984 146.99521 25.201514 -2.4238949 418.208 -389.27984 0 1126800 -389.28303 -389.28303 0.44702873 0.71215703 1.1806465 -0.55171728 -389.28303 0 1126900 -389.28305 -389.28305 0.5223339 0.68998098 -0.88516922 1.7621899 -389.28305 0 1127000 -389.28305 -389.28305 0.64516315 0.42501805 0.6854085 0.82506292 -389.28305 0 1127100 -389.28305 -389.28305 0.010026907 0.02180438 0.024093351 -0.015817009 -389.28305 0 1127200 -389.28305 -389.28305 -0.00013940418 0.037508806 -0.045182895 0.0072558768 -389.28305 0 1127300 -389.28305 -389.28305 0.0054893375 0.0063769538 0.049687348 -0.039596289 -389.28305 0 1127400 -389.28305 -389.28305 0.0025745517 0.00033578847 0.0027852597 0.0046026069 -389.28305 0 1127458 -389.28305 -389.28305 0.00011914768 0.00039463638 0.00041641542 -0.00045360875 -389.28305 0 Loop time of 0.418947 on 1 procs for 751 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 = -389.279837589 -389.283054748 -389.283054748 Force two-norm initial, final = 0.539818 1.5651e-06 Force max component initial, final = 0.496788 5.38758e-07 Final line search alpha, max atom move = 1 5.38758e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33895 | 0.33895 | 0.33895 | 0.0 | 80.91 Neigh | 0.023307 | 0.023307 | 0.023307 | 0.0 | 5.56 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 3.54 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.12 Other | | 0.04126 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1127458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127458 -389.17583 -389.17583 292.74539 151.5679 54.185795 672.48247 -389.17583 0 1127500 -389.182 -389.182 -82.883503 -85.288081 -84.457465 -78.904963 -389.182 0 1127600 -389.1823 -389.1823 11.584124 16.037184 -6.2595735 24.974763 -389.1823 0 1127700 -389.18234 -389.18234 2.3182023 0.82807441 2.4213885 3.7051441 -389.18234 0 1127800 -389.18234 -389.18234 -0.24684601 -0.67107241 -0.79036676 0.72090115 -389.18234 0 1127900 -389.18234 -389.18234 0.00058964249 -0.0025409491 0.0088709964 -0.0045611198 -389.18234 0 1128000 -389.18234 -389.18234 0.0025135829 0.0020129648 0.0018240565 0.0037037276 -389.18234 0 1128100 -389.18234 -389.18234 -2.1787756e-05 -4.796381e-05 1.8634207e-05 -3.6033667e-05 -389.18234 0 1128200 -389.18234 -389.18234 1.5961411e-06 1.6731826e-06 1.7445516e-06 1.3706892e-06 -389.18234 0 1128300 -389.18234 -389.18234 2.5004169e-08 2.3482255e-08 2.6303627e-08 2.5226626e-08 -389.18234 0 1128400 -389.18234 -389.18234 8.20426e-10 7.0290842e-09 -2.2990247e-09 -2.2687815e-09 -389.18234 0 1128468 -389.18234 -389.18234 -2.8795983e-09 -3.3336334e-09 -7.8465526e-10 -4.5205063e-09 -389.18234 0 Loop time of 0.567329 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175833105 -389.182339307 -389.182339307 Force two-norm initial, final = 0.870515 8.13056e-12 Force max component initial, final = 0.79902 5.37052e-12 Final line search alpha, max atom move = 1 5.37052e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4572 | 0.4572 | 0.4572 | 0.0 | 80.59 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 5.94 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.54 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.05552 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128468 -389.06523 -389.06523 375.88028 211.18269 96.192743 820.26542 -389.06523 0 1128500 -389.0735 -389.0735 -128.28356 -106.90194 -37.128499 -240.82025 -389.0735 0 1128600 -389.07416 -389.07416 3.2714832 2.0451852 4.6938012 3.0754633 -389.07416 0 1128700 -389.07416 -389.07416 1.4791768 -1.0804872 1.7524231 3.7655944 -389.07416 0 1128800 -389.07416 -389.07416 0.34368588 0.72455563 0.75209538 -0.44559337 -389.07416 0 1128900 -389.07416 -389.07416 -0.71068443 -0.64218275 -0.695407 -0.79446356 -389.07416 0 1129000 -389.07416 -389.07416 -0.065175279 -0.24537108 0.15986018 -0.11001494 -389.07416 0 1129100 -389.07416 -389.07416 -0.0091471614 -0.029285928 0.010152435 -0.0083079904 -389.07416 0 1129200 -389.07416 -389.07416 -0.0017260605 0.00082675899 -0.0015475912 -0.0044573492 -389.07416 0 1129213 -389.07416 -389.07416 0.0017116236 -0.0074838027 0.007932889 0.0046857844 -389.07416 0 Loop time of 0.424414 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 = -389.06523213 -389.074164999 -389.074164999 Force two-norm initial, final = 1.06427 1.45236e-05 Force max component initial, final = 0.975056 9.43461e-06 Final line search alpha, max atom move = 1 9.43461e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33624 | 0.33624 | 0.33624 | 0.0 | 79.22 Neigh | 0.030652 | 0.030652 | 0.030652 | 0.0 | 7.22 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 3.64 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.04144 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14353 Ave neighs/atom = 123.733 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129213 -388.95356 -388.95356 375.5681 225.54522 90.398553 810.76054 -388.95356 0 1129300 -388.96196 -388.96196 -50.069671 -48.885616 -55.671727 -45.651669 -388.96196 0 1129400 -388.96207 -388.96207 -0.86094004 -0.83710196 -0.70313719 -1.042581 -388.96207 0 1129500 -388.96207 -388.96207 0.34378913 -0.30659774 0.57177295 0.76619216 -388.96207 0 1129600 -388.96207 -388.96207 0.011498533 0.053843623 -0.053782047 0.034434024 -388.96207 0 1129700 -388.96207 -388.96207 0.0019102114 0.0039099812 0.0035208931 -0.0017002402 -388.96207 0 1129716 -388.96207 -388.96207 0.0019365125 0.0022796487 0.0023797157 0.0011501732 -388.96207 0 Loop time of 0.283335 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 = -388.953563587 -388.962073199 -388.962073199 Force two-norm initial, final = 1.05964 7.31273e-06 Force max component initial, final = 0.964334 2.8318e-06 Final line search alpha, max atom move = 1 2.8318e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22962 | 0.22962 | 0.22962 | 0.0 | 81.04 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 5.23 Comm | 0.01013 | 0.01013 | 0.01013 | 0.0 | 3.58 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.13 Other | | 0.02833 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 1129716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129716 -388.84395 -388.84395 493.8876 385.46757 176.84964 919.34559 -388.84395 0 1129800 -388.85473 -388.85473 -0.45063329 -1.3245823 1.6173806 -1.6446982 -388.85473 0 1129900 -388.85494 -388.85494 -0.26781754 -0.71205843 -0.67099226 0.57959806 -388.85494 0 1130000 -388.85494 -388.85494 -0.74295348 -0.0071006428 -0.58049472 -1.6412651 -388.85494 0 1130100 -388.85494 -388.85494 0.27230497 0.48243103 -0.42513467 0.75961853 -388.85494 0 1130200 -388.85494 -388.85494 -0.1314334 -0.19786316 -0.20940355 0.012966502 -388.85494 0 1130300 -388.85494 -388.85494 -0.23573128 -0.17606807 -0.25048765 -0.28063813 -388.85494 0 1130400 -388.85494 -388.85494 -0.056756111 -0.073897355 -0.023642472 -0.072728505 -388.85494 0 1130500 -388.85494 -388.85494 0.0077328453 -0.048121571 0.022508708 0.048811399 -388.85494 0 1130600 -388.85494 -388.85494 0.0029026324 -0.0065526806 -0.0082554876 0.023516065 -388.85494 0 1130700 -388.85494 -388.85494 0.00045216628 -0.0045785541 0.0036173617 0.0023176913 -388.85494 0 1130800 -388.85494 -388.85494 -0.00015617116 -0.00027063341 -5.9056036e-05 -0.00013882405 -388.85494 0 1130839 -388.85494 -388.85494 -1.7266106e-06 0.00013438684 -6.1320862e-05 -7.8245807e-05 -388.85494 0 Loop time of 0.615554 on 1 procs for 1123 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.843947574 -388.854938391 -388.854938391 Force two-norm initial, final = 1.25592 2.09081e-07 Force max component initial, final = 1.09407 1.60047e-07 Final line search alpha, max atom move = 1 1.60047e-07 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 80.97 Neigh | 0.031701 | 0.031701 | 0.031701 | 0.0 | 5.15 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.14 Other | | 0.06227 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1130839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130839 -388.74812 -388.74812 451.08984 308.64246 163.31474 881.31233 -388.74812 0 1130900 -388.75946 -388.75946 10.398562 12.954421 12.113146 6.1281176 -388.75946 0 1131000 -388.75975 -388.75975 6.7688589 3.157939 11.036928 6.1117102 -388.75975 0 1131100 -388.75976 -388.75976 0.034811415 -0.0063974333 0.026865824 0.083965854 -388.75976 0 1131200 -388.75976 -388.75976 -0.026965185 -0.11526265 -0.076945275 0.11131237 -388.75976 0 1131300 -388.75976 -388.75976 -0.13645595 -0.56448473 0.10252707 0.052589807 -388.75976 0 1131400 -388.75976 -388.75976 -0.064477406 0.010481838 -0.11752605 -0.086388004 -388.75976 0 1131500 -388.75976 -388.75976 -0.35201775 -0.39827558 -0.56212564 -0.095652045 -388.75976 0 1131600 -388.75976 -388.75976 -0.044240249 -0.10928414 0.18415607 -0.20759268 -388.75976 0 1131700 -388.75976 -388.75976 0.00164941 0.00051904156 0.0022189325 0.0022102559 -388.75976 0 1131800 -388.75976 -388.75976 8.0902683e-06 2.2223458e-05 9.090571e-06 -7.0432238e-06 -388.75976 0 1131900 -388.75976 -388.75976 -1.2380371e-07 -1.0300273e-06 3.489395e-07 3.0967663e-07 -388.75976 0 1132000 -388.75976 -388.75976 -9.4817506e-09 1.0589549e-08 -1.2716068e-08 -2.6318734e-08 -388.75976 0 1132100 -388.75976 -388.75976 8.4474518e-10 2.6275837e-09 -4.5497063e-10 3.6162242e-10 -388.75976 0 1132119 -388.75976 -388.75976 -2.790278e-09 -4.3524023e-09 -3.2766407e-09 -7.4179108e-10 -388.75976 0 Loop time of 0.705854 on 1 procs for 1280 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 = -388.748118625 -388.759762656 -388.759762656 Force two-norm initial, final = 1.17573 9.40063e-12 Force max component initial, final = 1.04961 5.18842e-12 Final line search alpha, max atom move = 1 5.18842e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56804 | 0.56804 | 0.56804 | 0.0 | 80.48 Neigh | 0.040428 | 0.040428 | 0.040428 | 0.0 | 5.73 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 3.56 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.07113 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 141 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132119 -388.77882 -388.77882 4.0257644 38.255338 36.3489 -62.526945 -388.77882 0 1132200 -388.779 -388.779 2.9837117 6.0183201 2.9886588 -0.055843757 -388.779 0 1132300 -388.779 -388.779 1.4111095 0.42251294 3.0969034 0.71391234 -388.779 0 1132400 -388.779 -388.779 1.0728954 0.56588754 2.4012871 0.25151145 -388.779 0 1132500 -388.77901 -388.77901 0.25345182 0.25497537 0.24722629 0.2581538 -388.77901 0 1132541 -388.77901 -388.77901 0.00024134295 -0.0046245878 0.014506447 -0.0091578307 -388.77901 0 Loop time of 0.226152 on 1 procs for 422 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 = -388.778822955 -388.779006131 -388.779006131 Force two-norm initial, final = 0.105395 5.60996e-05 Force max component initial, final = 0.0745328 1.72906e-05 Final line search alpha, max atom move = 1 1.72906e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18683 | 0.18683 | 0.18683 | 0.0 | 82.61 Neigh | 0.0080953 | 0.0080953 | 0.0080953 | 0.0 | 3.58 Comm | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 3.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.14 Other | | 0.02306 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1132541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132541 -388.69217 -388.69217 403.48532 335.35916 126.38562 748.71116 -388.69217 0 1132600 -388.70254 -388.70254 -72.493491 -83.731984 -32.058376 -101.69011 -388.70254 0 1132700 -388.70302 -388.70302 -0.62742657 -1.4875767 -0.061004601 -0.33369836 -388.70302 0 1132800 -388.70302 -388.70302 -0.15743748 -0.37738426 -0.011200792 -0.083727386 -388.70302 0 1132900 -388.70302 -388.70302 -0.05250708 -0.055692778 -0.059706396 -0.042122067 -388.70302 0 1133000 -388.70302 -388.70302 -0.030123757 -0.025183147 -0.0047838335 -0.060404292 -388.70302 0 1133100 -388.70302 -388.70302 -0.08222144 -0.056043825 -0.051137875 -0.13948262 -388.70302 0 1133200 -388.70302 -388.70302 -0.027206721 -0.027628516 -0.018267261 -0.035724384 -388.70302 0 1133300 -388.70302 -388.70302 0.0011243087 -0.0048821532 0.0047274083 0.0035276709 -388.70302 0 1133400 -388.70302 -388.70302 -0.016280174 -0.023913431 -0.014192335 -0.010734755 -388.70302 0 1133500 -388.70302 -388.70302 1.6846426e-05 2.1249138e-06 2.4209484e-05 2.4204881e-05 -388.70302 0 1133600 -388.70302 -388.70302 6.4724098e-07 -1.7248261e-06 2.205448e-06 1.461101e-06 -388.70302 0 1133700 -388.70302 -388.70302 2.4237021e-08 -1.8389316e-07 1.29169e-07 1.2743523e-07 -388.70302 0 1133764 -388.70302 -388.70302 2.3527383e-09 2.7499085e-10 5.999592e-09 7.8363189e-10 -388.70302 0 Loop time of 0.664447 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692172076 -388.703023736 -388.703023736 Force two-norm initial, final = 1.02807 1.13202e-11 Force max component initial, final = 0.892424 7.15922e-12 Final line search alpha, max atom move = 1 7.15922e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54562 | 0.54562 | 0.54562 | 0.0 | 82.12 Neigh | 0.027538 | 0.027538 | 0.027538 | 0.0 | 4.14 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 3.48 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.14 Other | | 0.06711 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 97 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 : 1133764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133764 -388.63833 -388.63833 333.86204 331.6398 103.37848 566.56786 -388.63833 0 1133800 -388.6475 -388.6475 50.88413 -98.531616 209.47234 41.711664 -388.6475 0 1133900 -388.65041 -388.65041 90.707899 56.320076 85.533834 130.26979 -388.65041 0 1134000 -388.6505 -388.6505 1.5508576 1.5187273 1.4628842 1.6709612 -388.6505 0 1134100 -388.65051 -388.65051 -0.069183876 -0.038917104 -0.14474036 -0.023894164 -388.65051 0 1134200 -388.65051 -388.65051 -0.036393496 -0.071701149 -0.002602564 -0.034876776 -388.65051 0 1134300 -388.65051 -388.65051 -0.060080831 -0.081721177 -0.05032325 -0.048198064 -388.65051 0 1134400 -388.65051 -388.65051 -0.0069897053 -0.0080126818 -0.0081773111 -0.004779123 -388.65051 0 1134500 -388.65051 -388.65051 1.7588994e-05 -0.0002877094 -0.00015735667 0.00049783305 -388.65051 0 1134600 -388.65051 -388.65051 -1.2424233e-05 -3.4992604e-05 5.4673355e-06 -7.7474295e-06 -388.65051 0 1134700 -388.65051 -388.65051 6.6015905e-09 1.3828803e-08 1.4004594e-08 -8.0286252e-09 -388.65051 0 1134768 -388.65051 -388.65051 -1.3886313e-09 -3.4261369e-09 -1.1081368e-09 3.6837993e-10 -388.65051 0 Loop time of 0.554901 on 1 procs for 1004 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 = -388.638328964 -388.650506614 -388.650506614 Force two-norm initial, final = 0.824591 6.75309e-12 Force max component initial, final = 0.675994 4.0933e-12 Final line search alpha, max atom move = 1 4.0933e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 80.42 Neigh | 0.033119 | 0.033119 | 0.033119 | 0.0 | 5.97 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.14 Other | | 0.05481 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134768 -388.61007 -388.61007 260.17026 298.72229 70.562135 411.22634 -388.61007 0 1134800 -388.61602 -388.61602 -145.33031 -161.91308 -146.30037 -127.77748 -388.61602 0 1134900 -388.61746 -388.61746 38.869437 115.68076 14.002611 -13.075062 -388.61746 0 1135000 -388.61774 -388.61774 -0.52400227 -0.20633847 -1.1240976 -0.24157079 -388.61774 0 1135100 -388.61774 -388.61774 0.051229126 0.018554122 0.036018192 0.099115063 -388.61774 0 1135200 -388.61774 -388.61774 0.014179371 -0.026094952 0.4601479 -0.39151484 -388.61774 0 1135268 -388.61774 -388.61774 1.4048028e-05 -4.3506581e-05 4.4543808e-05 4.1106858e-05 -388.61774 0 Loop time of 0.301708 on 1 procs for 500 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 = -388.610066328 -388.617741737 -388.617741737 Force two-norm initial, final = 0.637153 6.59041e-07 Force max component initial, final = 0.49128 1.43362e-07 Final line search alpha, max atom move = 1 1.43362e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22535 | 0.22535 | 0.22535 | 0.0 | 74.69 Neigh | 0.036454 | 0.036454 | 0.036454 | 0.0 | 12.08 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.82 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.12 Other | | 0.02794 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135268 -388.59708 -388.59708 339.39585 422.85922 96.071786 499.25656 -388.59708 0 1135300 -388.60433 -388.60433 -243.58022 -267.19011 -39.790148 -423.7604 -388.60433 0 1135400 -388.61576 -388.61576 49.604393 -21.611977 84.944065 85.481091 -388.61576 0 1135500 -388.61715 -388.61715 -15.845727 -19.651688 -1.0024578 -26.883036 -388.61715 0 1135600 -388.61729 -388.61729 -4.7264214 3.0960969 -9.8007853 -7.4745757 -388.61729 0 1135700 -388.6173 -388.6173 -6.0664149 -5.9827038 -4.3524895 -7.8640514 -388.6173 0 1135800 -388.6173 -388.6173 0.32342595 0.57190881 -0.42072477 0.81909382 -388.6173 0 1135900 -388.6173 -388.6173 1.2350713 0.76236431 1.9804005 0.96244911 -388.6173 0 1136000 -388.6173 -388.6173 0.39379543 0.41837842 0.31010569 0.45290217 -388.6173 0 1136100 -388.6173 -388.6173 0.0012960573 0.0012430712 0.0033244188 -0.0006793181 -388.6173 0 1136200 -388.6173 -388.6173 0.00016141646 0.00068533917 -0.0004851311 0.0002840413 -388.6173 0 1136300 -388.6173 -388.6173 0.00013582773 -0.00018445564 0.00024328392 0.00034865491 -388.6173 0 1136400 -388.6173 -388.6173 -2.9229659e-07 -3.2666788e-06 2.3371773e-06 5.2611739e-08 -388.6173 0 1136468 -388.6173 -388.6173 -4.0808892e-08 -3.7475895e-08 -4.5112078e-08 -3.9838704e-08 -388.6173 0 Loop time of 0.691148 on 1 procs for 1200 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59708195 -388.617301585 -388.617301585 Force two-norm initial, final = 0.807218 9.06596e-11 Force max component initial, final = 0.597065 5.41243e-11 Final line search alpha, max atom move = 1 5.41243e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53051 | 0.53051 | 0.53051 | 0.0 | 76.76 Neigh | 0.067783 | 0.067783 | 0.067783 | 0.0 | 9.81 Comm | 0.025892 | 0.025892 | 0.025892 | 0.0 | 3.75 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.06597 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 239 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136468 -388.63008 -388.63008 216.72602 205.78541 148.75951 295.63312 -388.63008 0 1136500 -388.63189 -388.63189 -25.328884 -24.204403 -29.976285 -21.805965 -388.63189 0 1136600 -388.63219 -388.63219 -58.38901 -62.922011 -57.534967 -54.710051 -388.63219 0 1136700 -388.63223 -388.63223 0.59232566 0.5752475 1.0845237 0.11720576 -388.63223 0 1136800 -388.63223 -388.63223 0.86562267 0.75930078 1.0571367 0.78043053 -388.63223 0 1136900 -388.63223 -388.63223 -0.10964284 -0.14571312 -0.1468576 -0.036357799 -388.63223 0 1137000 -388.63223 -388.63223 -0.014781979 -0.012087155 -0.025213813 -0.0070449688 -388.63223 0 1137100 -388.63223 -388.63223 -0.002113437 -0.0028067987 -0.0018118767 -0.0017216355 -388.63223 0 1137200 -388.63223 -388.63223 -0.003077941 -0.0038685045 -0.0025816191 -0.0027836995 -388.63223 0 1137300 -388.63223 -388.63223 -1.7205953e-06 -1.68051e-06 -2.0156035e-06 -1.4656723e-06 -388.63223 0 1137400 -388.63223 -388.63223 -4.4774295e-08 2.2135714e-07 -3.5250472e-07 -3.1753077e-09 -388.63223 0 1137485 -388.63223 -388.63223 -1.4919659e-08 -2.2210601e-08 -1.1355123e-08 -1.1193254e-08 -388.63223 0 Loop time of 0.562581 on 1 procs for 1017 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 = -388.630079298 -388.632230217 -388.632230217 Force two-norm initial, final = 0.474735 3.35889e-11 Force max component initial, final = 0.354512 2.66483e-11 Final line search alpha, max atom move = 1 2.66483e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45235 | 0.45235 | 0.45235 | 0.0 | 80.41 Neigh | 0.031587 | 0.031587 | 0.031587 | 0.0 | 5.61 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 3.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.14 Other | | 0.05727 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137485 -388.64181 -388.64181 95.630767 105.70818 45.374809 135.80931 -388.64181 0 1137500 -388.64205 -388.64205 37.040071 46.715879 76.667207 -12.262874 -388.64205 0 1137600 -388.64218 -388.64218 0.10845408 1.8368257 -0.61967839 -0.8917851 -388.64218 0 1137700 -388.64218 -388.64218 -0.16455974 -0.16539811 -0.25742726 -0.07085386 -388.64218 0 1137800 -388.64218 -388.64218 0.041993216 0.095968709 0.071699856 -0.041688917 -388.64218 0 1137900 -388.64218 -388.64218 0.030103917 0.012256658 0.028148543 0.049906548 -388.64218 0 1138000 -388.64218 -388.64218 5.4518085e-06 -6.5260099e-06 2.8288431e-05 -5.4069955e-06 -388.64218 0 1138100 -388.64218 -388.64218 -2.2605946e-06 -3.4871374e-06 -2.2406542e-06 -1.0539921e-06 -388.64218 0 1138133 -388.64218 -388.64218 2.5892007e-06 -1.2180001e-05 5.9722519e-06 1.3975352e-05 -388.64218 0 Loop time of 0.343176 on 1 procs for 648 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 = -388.641806891 -388.642181345 -388.642181345 Force two-norm initial, final = 0.216796 2.35052e-08 Force max component initial, final = 0.162963 1.67707e-08 Final line search alpha, max atom move = 1 1.67707e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2845 | 0.2845 | 0.2845 | 0.0 | 82.90 Neigh | 0.010004 | 0.010004 | 0.010004 | 0.0 | 2.92 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.03602 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1138133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138133 -388.64217 -388.64217 -0.073457143 -0.090395656 -0.021459135 -0.10851664 -388.64217 0 1138200 -388.64217 -388.64217 7.518503e-05 -2.2467911e-05 5.7205888e-05 0.00019081711 -388.64217 0 1138300 -388.64217 -388.64217 3.8503479e-06 4.9222618e-06 3.4281574e-06 3.2006246e-06 -388.64217 0 1138400 -388.64217 -388.64217 1.1219092e-08 -2.0143644e-07 3.4209371e-07 -1.0699999e-07 -388.64217 0 1138499 -388.64217 -388.64217 -1.3021351e-09 -1.3021477e-09 -7.7916774e-10 -1.82509e-09 -388.64217 0 Loop time of 0.192732 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642171865 -388.642171866 -388.642171866 Force two-norm initial, final = 0.000173969 8.30628e-12 Force max component initial, final = 0.000130245 2.19053e-12 Final line search alpha, max atom move = 1 2.19053e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16575 | 0.16575 | 0.16575 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064497 | 0.0064497 | 0.0064497 | 0.0 | 3.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.13 Other | | 0.02024 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1138499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138499 -388.63188 -388.63188 -83.603692 -98.403791 -31.627662 -120.77962 -388.63188 0 1138500 -388.63189 -388.63189 9.1313663 0.70381703 45.43112 -18.740838 -388.63189 0 1138600 -388.6322 -388.6322 -0.13438149 -0.95433393 1.9418429 -1.3906534 -388.6322 0 1138700 -388.63221 -388.63221 -0.021455361 0.093889728 -0.040713292 -0.11754252 -388.63221 0 1138800 -388.63221 -388.63221 0.014331976 0.016239969 0.01921719 0.0075387687 -388.63221 0 1138900 -388.63221 -388.63221 -2.8453009e-06 -4.0365877e-05 6.8340436e-05 -3.6510462e-05 -388.63221 0 1139000 -388.63221 -388.63221 4.557418e-06 5.1919175e-06 1.7947829e-06 6.6855536e-06 -388.63221 0 1139100 -388.63221 -388.63221 5.4225256e-07 4.3539489e-07 4.4266283e-07 7.4869997e-07 -388.63221 0 1139101 -388.63221 -388.63221 -2.4156872e-07 -8.3252875e-07 -7.8723858e-07 8.9506117e-07 -388.63221 0 Loop time of 0.327353 on 1 procs for 602 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 = -388.631879908 -388.632206858 -388.632206858 Force two-norm initial, final = 0.193599 1.7609e-09 Force max component initial, final = 0.144964 1.07421e-09 Final line search alpha, max atom move = 1 1.07421e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27511 | 0.27511 | 0.27511 | 0.0 | 84.04 Neigh | 0.0065665 | 0.0065665 | 0.0065665 | 0.0 | 2.01 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 3.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.15 Other | | 0.03388 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139101 -388.61519 -388.61519 -216.55365 -208.74167 -155.46044 -285.45884 -388.61519 0 1139200 -388.61727 -388.61727 -16.800625 -39.257303 9.0552431 -20.199816 -388.61727 0 1139300 -388.61733 -388.61733 -6.873793 -0.097968953 -11.846205 -8.6772052 -388.61733 0 1139400 -388.61733 -388.61733 -1.8548458 -1.8731724 -1.9126309 -1.778734 -388.61733 0 1139500 -388.61733 -388.61733 0.28733331 0.011799109 0.12845503 0.72174578 -388.61733 0 1139600 -388.61733 -388.61733 0.0039772537 0.035815045 -0.10026571 0.076382429 -388.61733 0 1139700 -388.61733 -388.61733 -0.063758019 -0.013282828 -0.12030725 -0.057683982 -388.61733 0 1139800 -388.61733 -388.61733 -0.063998453 0.031024976 -0.10689695 -0.11612338 -388.61733 0 1139900 -388.61733 -388.61733 9.2505144e-05 -0.00078073209 -0.0011080664 0.0021663139 -388.61733 0 1139927 -388.61733 -388.61733 -0.0036635999 -0.00701951 -0.00071588829 -0.0032554015 -388.61733 0 Loop time of 0.452377 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615194409 -388.617332576 -388.617332576 Force two-norm initial, final = 0.470166 9.34516e-06 Force max component initial, final = 0.342533 8.41693e-06 Final line search alpha, max atom move = 1 8.41693e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37495 | 0.37495 | 0.37495 | 0.0 | 82.88 Neigh | 0.01608 | 0.01608 | 0.01608 | 0.0 | 3.55 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 3.42 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.13 Other | | 0.04518 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1139927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139927 -388.60328 -388.60328 -401.67142 -493.1556 -145.85077 -566.00789 -388.60328 0 1140000 -388.61736 -388.61736 -9.2615037 -20.889993 -3.2671054 -3.6274121 -388.61736 0 1140100 -388.61874 -388.61874 -4.0617227 -14.639997 2.2979101 0.15691888 -388.61874 0 1140200 -388.61879 -388.61879 0.59602282 0.46380988 -0.27593481 1.6001934 -388.61879 0 1140300 -388.6188 -388.6188 -0.6869281 -0.7525376 -2.3658192 1.0575725 -388.6188 0 1140400 -388.6188 -388.6188 0.24331404 0.19218723 0.28513215 0.25262273 -388.6188 0 1140500 -388.6188 -388.6188 0.033805443 0.022317277 0.019337252 0.059761799 -388.6188 0 1140600 -388.6188 -388.6188 0.0061757508 0.0096149597 0.0087555777 0.00015671486 -388.6188 0 1140700 -388.6188 -388.6188 -0.0014265491 -0.0011935426 -0.002145719 -0.00094038575 -388.6188 0 1140800 -388.6188 -388.6188 -9.5735874e-05 -6.6743574e-05 -0.00012852468 -9.1939372e-05 -388.6188 0 1140900 -388.6188 -388.6188 -1.0297109e-06 -1.5499126e-06 -5.0390931e-07 -1.0353109e-06 -388.6188 0 1141000 -388.6188 -388.6188 1.4972181e-08 1.6581405e-08 5.6883869e-08 -2.8548733e-08 -388.6188 0 1141100 -388.6188 -388.6188 7.8576802e-08 1.0811161e-07 2.8455663e-08 9.9163134e-08 -388.6188 0 1141125 -388.6188 -388.6188 -6.789389e-09 -1.7707897e-08 1.1181387e-08 -1.3841657e-08 -388.6188 0 Loop time of 0.691564 on 1 procs for 1198 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 = -388.603277726 -388.61880046 -388.61880046 Force two-norm initial, final = 0.928053 3.96543e-11 Force max component initial, final = 0.678627 2.11905e-11 Final line search alpha, max atom move = 1 2.11905e-11 Iterations, force evaluations = 1198 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54876 | 0.54876 | 0.54876 | 0.0 | 79.35 Neigh | 0.051224 | 0.051224 | 0.051224 | 0.0 | 7.41 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 3.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.13 Other | | 0.06591 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14134 ave 14134 max 14134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14134 Ave neighs/atom = 121.845 Neighbor list builds = 177 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141125 -388.6366 -388.6366 -373.07227 -373.42695 -105.94167 -639.84819 -388.6366 0 1141200 -388.64855 -388.64855 37.594388 3.835506 24.231283 84.716375 -388.64855 0 1141300 -388.65038 -388.65038 -26.288958 -14.326545 -13.483558 -51.056772 -388.65038 0 1141400 -388.65042 -388.65042 -2.8460176 -3.2448882 -3.0787853 -2.2143794 -388.65042 0 1141500 -388.65043 -388.65043 -1.0236297 -2.3095824 -1.2882809 0.52697407 -388.65043 0 1141600 -388.65043 -388.65043 -0.07463294 -0.040785784 0.12220227 -0.30531531 -388.65043 0 1141700 -388.65043 -388.65043 0.13175365 0.34523215 -0.030940722 0.08096953 -388.65043 0 1141800 -388.65043 -388.65043 -0.0011339761 0.017517382 -0.0081572757 -0.012762035 -388.65043 0 1141806 -388.65043 -388.65043 0.00075263798 -0.0036037333 0.0024971288 0.0033645185 -388.65043 0 Loop time of 0.415768 on 1 procs for 681 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 = -388.636597653 -388.65042743 -388.65042743 Force two-norm initial, final = 0.912887 1.79742e-05 Force max component initial, final = 0.765469 4.3052e-06 Final line search alpha, max atom move = 1 4.3052e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30919 | 0.30919 | 0.30919 | 0.0 | 74.36 Neigh | 0.052628 | 0.052628 | 0.052628 | 0.0 | 12.66 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 3.80 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.13 Other | | 0.03753 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 184 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141806 -388.6921 -388.6921 -374.82368 -330.59306 -102.44663 -691.43134 -388.6921 0 1141900 -388.70388 -388.70388 18.664557 19.3112 18.575354 18.107116 -388.70388 0 1142000 -388.70425 -388.70425 -2.4195948 -3.7402989 -2.2372656 -1.2812199 -388.70425 0 1142100 -388.70431 -388.70431 2.8585852 3.5472748 0.90183363 4.1266472 -388.70431 0 1142200 -388.70431 -388.70431 0.017947036 -0.12357378 0.13037498 0.047039906 -388.70431 0 1142300 -388.70431 -388.70431 0.010749221 0.011289126 0.012965012 0.0079935265 -388.70431 0 1142400 -388.70431 -388.70431 0.0046194808 0.0045369654 0.0055798167 0.0037416602 -388.70431 0 1142500 -388.70431 -388.70431 0.00041529551 0.00050774269 0.00033794368 0.00040020015 -388.70431 0 1142600 -388.70431 -388.70431 7.9689145e-06 8.0115604e-06 7.160112e-06 8.7350711e-06 -388.70431 0 1142700 -388.70431 -388.70431 -2.1913709e-08 -3.3042834e-08 -1.4943185e-08 -1.7755107e-08 -388.70431 0 1142800 -388.70431 -388.70431 -7.1373656e-09 -2.5467686e-08 -1.7723425e-09 5.8279312e-09 -388.70431 0 1142810 -388.70431 -388.70431 5.0281352e-09 9.6559045e-09 -1.3697372e-09 6.7982383e-09 -388.70431 0 Loop time of 0.587558 on 1 procs for 1004 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 = -388.692097582 -388.704309375 -388.704309375 Force two-norm initial, final = 0.947641 1.46813e-11 Force max component initial, final = 0.826033 1.15211e-11 Final line search alpha, max atom move = 1 1.15211e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45997 | 0.45997 | 0.45997 | 0.0 | 78.29 Neigh | 0.049382 | 0.049382 | 0.049382 | 0.0 | 8.40 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 3.63 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.13 Other | | 0.05596 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 170 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142810 -388.77094 -388.77094 -300.75775 -301.94473 -113.93484 -486.39368 -388.77094 0 1142900 -388.78038 -388.78038 41.196177 36.252764 66.672236 20.66353 -388.78038 0 1143000 -388.78049 -388.78049 -3.8575888 -3.4245199 -2.2881648 -5.8600817 -388.78049 0 1143100 -388.78051 -388.78051 -0.10173399 0.077347967 -0.10852065 -0.27402929 -388.78051 0 1143200 -388.78051 -388.78051 -0.056424732 -0.023687364 -0.10686003 -0.038726802 -388.78051 0 1143300 -388.78051 -388.78051 -0.047956419 -0.028341908 -0.060424202 -0.055103148 -388.78051 0 1143400 -388.78051 -388.78051 -0.001332628 0.00026782807 -0.0035434911 -0.00072222108 -388.78051 0 1143500 -388.78051 -388.78051 -8.0696012e-05 2.2751261e-05 -0.00039389195 0.00012905265 -388.78051 0 1143600 -388.78051 -388.78051 2.0646073e-08 2.9482502e-06 -6.3084104e-06 3.4220984e-06 -388.78051 0 1143700 -388.78051 -388.78051 4.9548203e-09 -1.2317244e-08 -6.5248501e-09 3.3706555e-08 -388.78051 0 1143749 -388.78051 -388.78051 -1.5304286e-08 3.0897283e-09 -2.6804437e-08 -2.2198151e-08 -388.78051 0 Loop time of 0.545276 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.770941004 -388.78051347 -388.78051347 Force two-norm initial, final = 0.730159 4.2786e-11 Force max component initial, final = 0.580371 3.195e-11 Final line search alpha, max atom move = 1 3.195e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43109 | 0.43109 | 0.43109 | 0.0 | 79.06 Neigh | 0.041613 | 0.041613 | 0.041613 | 0.0 | 7.63 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 3.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.05218 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143749 -388.8636 -388.8636 -343.70614 -266.97483 -209.1695 -554.9741 -388.8636 0 1143800 -388.87294 -388.87294 -20.073573 31.098711 -82.354127 -8.9653032 -388.87294 0 1143900 -388.87343 -388.87343 -2.1774486 -1.5563 -1.4911615 -3.4848844 -388.87343 0 1144000 -388.87345 -388.87345 -0.36029341 0.54029666 0.14658929 -1.7677662 -388.87345 0 1144100 -388.87345 -388.87345 0.28600072 0.27588321 0.30764 0.27447894 -388.87345 0 1144200 -388.87345 -388.87345 -0.00026455397 -0.00067069285 -0.0013580643 0.0012350953 -388.87345 0 1144282 -388.87345 -388.87345 -6.000692e-05 -0.00024436031 0.00052779981 -0.00046346026 -388.87345 0 Loop time of 0.319338 on 1 procs for 533 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 = -388.863599303 -388.873453038 -388.873453038 Force two-norm initial, final = 0.816115 1.11373e-06 Force max component initial, final = 0.661579 6.28685e-07 Final line search alpha, max atom move = 1 6.28685e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2465 | 0.2465 | 0.2465 | 0.0 | 77.19 Neigh | 0.030815 | 0.030815 | 0.030815 | 0.0 | 9.65 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.12 Other | | 0.02986 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 103 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 : 1144282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144282 -388.97375 -388.97375 -528.97487 -409.09713 -223.25481 -954.57267 -388.97375 0 1144300 -388.98642 -388.98642 -246.02017 -389.46453 -117.12088 -231.4751 -388.98642 0 1144400 -388.99105 -388.99105 -11.891658 -25.368463 -14.758174 4.4516619 -388.99105 0 1144500 -388.99136 -388.99136 -1.0574054 0.034564979 -2.2635485 -0.94323272 -388.99136 0 1144600 -388.99141 -388.99141 -2.747038 -3.7345568 -4.6132751 0.10671803 -388.99141 0 1144700 -388.99142 -388.99142 1.4634881 1.4472493 1.7746854 1.1685294 -388.99142 0 1144800 -388.99142 -388.99142 -0.023511778 0.0032609117 -0.060756616 -0.013039629 -388.99142 0 1144898 -388.99142 -388.99142 -0.011256586 -0.015480595 -0.014381439 -0.0039077226 -388.99142 0 Loop time of 0.378136 on 1 procs for 616 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 = -388.973745788 -388.991415883 -388.991415883 Force two-norm initial, final = 1.30406 3.44801e-05 Force max component initial, final = 1.13688 1.84124e-05 Final line search alpha, max atom move = 1 1.84124e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2877 | 0.2877 | 0.2877 | 0.0 | 76.08 Neigh | 0.04154 | 0.04154 | 0.04154 | 0.0 | 10.99 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 3.69 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.12 Other | | 0.03441 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144898 -389.11297 -389.11297 -370.18224 -176.91072 -109.31564 -824.32037 -389.11297 0 1144900 -389.11353 -389.11353 -87.761011 -146.57667 -159.21396 42.507596 -389.11353 0 1145000 -389.12345 -389.12345 -3.8512666 11.352066 -14.178531 -8.7273351 -389.12345 0 1145100 -389.12353 -389.12353 -4.1076256 1.4014732 -6.8521913 -6.8721589 -389.12353 0 1145200 -389.12353 -389.12353 -0.042817989 -0.079834894 0.02797473 -0.076593803 -389.12353 0 1145300 -389.12353 -389.12353 -0.21614985 -0.23660491 -0.22641606 -0.18542858 -389.12353 0 1145400 -389.12353 -389.12353 -0.026418629 -0.036005972 -0.037423835 -0.0058260795 -389.12353 0 1145500 -389.12353 -389.12353 -0.069263808 -0.036848848 -0.063013894 -0.10792868 -389.12353 0 1145600 -389.12353 -389.12353 -0.0049462479 0.0046709201 -0.0082702178 -0.011239446 -389.12353 0 1145700 -389.12353 -389.12353 -6.2380719e-05 -6.4497276e-05 -0.00012887341 6.2285315e-06 -389.12353 0 1145800 -389.12353 -389.12353 -2.9713824e-07 -4.3673462e-09 -5.744444e-07 -3.1260296e-07 -389.12353 0 1145900 -389.12353 -389.12353 -1.7389453e-08 7.1124459e-08 -8.9255001e-08 -3.4037816e-08 -389.12353 0 1145955 -389.12353 -389.12353 7.5546299e-10 -3.115014e-09 8.8301935e-09 -3.4487905e-09 -389.12353 0 Loop time of 0.601509 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112973708 -389.123530344 -389.123530344 Force two-norm initial, final = 1.05801 1.73616e-11 Force max component initial, final = 0.980499 1.04959e-11 Final line search alpha, max atom move = 1 1.04959e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49334 | 0.49334 | 0.49334 | 0.0 | 82.02 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 4.61 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 3.44 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.13 Other | | 0.05881 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145955 -389.24496 -389.24496 -264.908 -63.491388 -48.843723 -682.38889 -389.24496 0 1146000 -389.25227 -389.25227 14.842945 32.946053 30.968246 -19.385464 -389.25227 0 1146100 -389.2528 -389.2528 4.3681079 0.65139716 2.2311849 10.221742 -389.2528 0 1146200 -389.25281 -389.25281 1.2797892 2.4790981 -0.48596797 1.8462373 -389.25281 0 1146300 -389.25281 -389.25281 1.2979303 1.7004832 2.4411637 -0.24785594 -389.25281 0 1146400 -389.25281 -389.25281 -0.12461685 -0.098245581 -0.22954351 -0.046061459 -389.25281 0 1146500 -389.25281 -389.25281 -0.00056616274 0.07402518 -0.10281649 0.027092818 -389.25281 0 1146600 -389.25281 -389.25281 -4.2652603e-05 0.00056131106 -0.00022975162 -0.00045951726 -389.25281 0 1146700 -389.25281 -389.25281 -1.0633966e-05 0.00020705755 -0.00019339926 -4.5560192e-05 -389.25281 0 1146800 -389.25281 -389.25281 7.7260123e-09 8.56438e-08 -1.0935053e-07 4.6884767e-08 -389.25281 0 1146900 -389.25281 -389.25281 -2.2251513e-08 -2.557879e-08 -2.3707429e-08 -1.746832e-08 -389.25281 0 1146903 -389.25281 -389.25281 -1.0870799e-09 3.4034975e-09 2.7330259e-09 -9.3977632e-09 -389.25281 0 Loop time of 0.548564 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244959825 -389.252810311 -389.252810311 Force two-norm initial, final = 0.866448 1.3569e-11 Force max component initial, final = 0.811118 1.1173e-11 Final line search alpha, max atom move = 1 1.1173e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44143 | 0.44143 | 0.44143 | 0.0 | 80.47 Neigh | 0.03527 | 0.03527 | 0.03527 | 0.0 | 6.43 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 3.49 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05192 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 124 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146903 -389.36687 -389.36687 -258.04115 -102.61125 -71.239584 -600.27263 -389.36687 0 1147000 -389.37326 -389.37326 -12.447394 -17.841172 -18.725025 -0.77598554 -389.37326 0 1147100 -389.37333 -389.37333 1.9523456 2.7627409 3.1776014 -0.083305483 -389.37333 0 1147200 -389.37333 -389.37333 0.016808068 0.37131708 -0.65316914 0.33227627 -389.37333 0 1147300 -389.37333 -389.37333 -0.051717164 -0.46546455 0.10128889 0.20902417 -389.37333 0 1147400 -389.37333 -389.37333 -0.0047671995 -0.000978159 -0.014057429 0.00073398982 -389.37333 0 1147500 -389.37333 -389.37333 -0.031946312 -0.085763433 0.035353535 -0.045429036 -389.37333 0 1147600 -389.37333 -389.37333 -0.0073689862 -0.0054094728 -0.0088083594 -0.0078891265 -389.37333 0 1147700 -389.37333 -389.37333 -7.2949769e-06 -0.00080964713 -0.0016234819 0.0024112441 -389.37333 0 1147800 -389.37333 -389.37333 -5.0653398e-08 -2.8163755e-07 -1.0110262e-07 2.3077998e-07 -389.37333 0 1147900 -389.37333 -389.37333 9.9119912e-09 1.1073022e-08 8.8075512e-09 9.8554006e-09 -389.37333 0 1147969 -389.37333 -389.37333 -2.7039195e-09 -2.3726778e-09 -2.9856918e-09 -2.7533889e-09 -389.37333 0 Loop time of 0.616727 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366866063 -389.373327209 -389.373327209 Force two-norm initial, final = 0.777038 5.96613e-12 Force max component initial, final = 0.71316 3.54567e-12 Final line search alpha, max atom move = 1 3.54567e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49754 | 0.49754 | 0.49754 | 0.0 | 80.67 Neigh | 0.038458 | 0.038458 | 0.038458 | 0.0 | 6.24 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.45 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.13 Other | | 0.05855 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147969 -389.47179 -389.47179 -119.48183 41.905625 -8.8069196 -391.54419 -389.47179 0 1148000 -389.47504 -389.47504 -13.759788 8.3918509 8.4786336 -58.149848 -389.47504 0 1148100 -389.47527 -389.47527 -2.4932503 -1.1011865 -9.3896245 3.0110602 -389.47527 0 1148200 -389.47529 -389.47529 0.54591426 0.62057008 0.12651916 0.89065353 -389.47529 0 1148300 -389.47529 -389.47529 -0.13457162 0.046868942 -0.16601309 -0.2845707 -389.47529 0 1148400 -389.47529 -389.47529 -0.07706791 -0.098262422 0.086464335 -0.21940564 -389.47529 0 1148500 -389.47529 -389.47529 0.020400567 -0.0025790749 0.039375923 0.024404854 -389.47529 0 1148518 -389.47529 -389.47529 0.00230451 0.008075096 -0.013771532 0.012609966 -389.47529 0 Loop time of 0.32875 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 = -389.471786041 -389.47528783 -389.47528783 Force two-norm initial, final = 0.510487 2.74164e-05 Force max component initial, final = 0.464975 1.63505e-05 Final line search alpha, max atom move = 1 1.63505e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25635 | 0.25635 | 0.25635 | 0.0 | 77.98 Neigh | 0.029977 | 0.029977 | 0.029977 | 0.0 | 9.12 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 3.56 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.12 Other | | 0.03024 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148518 -389.54784 -389.54784 -57.71814 94.645426 39.223098 -307.02294 -389.54784 0 1148600 -389.54942 -389.54942 -2.9499921 -2.4594623 -3.4267958 -2.9637184 -389.54942 0 1148700 -389.54944 -389.54944 -0.45349267 -0.64365289 -0.51442236 -0.20240276 -389.54944 0 1148800 -389.54944 -389.54944 -0.13643254 -0.71495597 0.25029321 0.055365154 -389.54944 0 1148900 -389.54944 -389.54944 -0.034822437 -0.0044939892 -0.034648784 -0.065324539 -389.54944 0 1149000 -389.54944 -389.54944 -0.10133265 -0.10277738 -0.094565699 -0.10665488 -389.54944 0 1149100 -389.54944 -389.54944 0.00064393836 0.00062602857 0.00069539837 0.00061038814 -389.54944 0 1149134 -389.54944 -389.54944 5.0184724e-06 6.9497705e-06 5.2391688e-06 2.8664779e-06 -389.54944 0 Loop time of 0.341352 on 1 procs for 616 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 = -389.547838096 -389.549437154 -389.549437154 Force two-norm initial, final = 0.407273 3.78625e-08 Force max component initial, final = 0.364518 8.24848e-09 Final line search alpha, max atom move = 1 8.24848e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28756 | 0.28756 | 0.28756 | 0.0 | 84.24 Neigh | 0.0080669 | 0.0080669 | 0.0080669 | 0.0 | 2.36 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 3.32 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03387 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1149134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149134 -389.58928 -389.58928 -37.724743 46.851434 71.176904 -231.20257 -389.58928 0 1149200 -389.58984 -389.58984 8.0320672 5.9024805 10.206258 7.9874633 -389.58984 0 1149300 -389.58985 -389.58985 -0.0038700291 0.0030400368 -0.014463878 -0.000186246 -389.58985 0 1149400 -389.58985 -389.58985 -0.029792709 -0.12348986 0.062602211 -0.028490474 -389.58985 0 1149500 -389.58985 -389.58985 -3.9133335e-06 -0.0068743454 0.0056997749 0.0011628306 -389.58985 0 1149600 -389.58985 -389.58985 1.8744031e-06 1.7386942e-06 1.1925254e-06 2.6919899e-06 -389.58985 0 1149624 -389.58985 -389.58985 9.0689721e-07 9.1299752e-07 9.6047221e-07 8.472219e-07 -389.58985 0 Loop time of 0.282162 on 1 procs for 490 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 = -389.58928362 -389.589852683 -389.589852683 Force two-norm initial, final = 0.299211 2.19537e-09 Force max component initial, final = 0.274476 1.14004e-09 Final line search alpha, max atom move = 1 1.14004e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22876 | 0.22876 | 0.22876 | 0.0 | 81.07 Neigh | 0.016227 | 0.016227 | 0.016227 | 0.0 | 5.75 Comm | 0.0097408 | 0.0097408 | 0.0097408 | 0.0 | 3.45 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.14 Other | | 0.02699 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1149624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149624 -389.60047 -389.60047 26.127957 13.200431 87.040851 -21.857412 -389.60047 0 1149700 -389.60048 -389.60048 -0.062189688 -0.054801616 0.3637627 -0.49553015 -389.60048 0 1149800 -389.60048 -389.60048 0.30752957 0.31564488 0.23568763 0.37125621 -389.60048 0 1149900 -389.60048 -389.60048 -0.063236381 -0.098110787 0.018489744 -0.1100881 -389.60048 0 1150000 -389.60048 -389.60048 -0.196002 -0.2209793 -0.18988351 -0.17714319 -389.60048 0 1150100 -389.60048 -389.60048 0.0002092918 0.00017479392 0.00058485326 -0.00013177176 -389.60048 0 1150200 -389.60048 -389.60048 5.5913087e-07 -7.1589213e-05 2.2154755e-05 5.1111851e-05 -389.60048 0 1150300 -389.60048 -389.60048 -2.5672912e-06 -1.8122002e-06 1.9610268e-06 -7.8507e-06 -389.60048 0 1150400 -389.60048 -389.60048 -1.5920146e-06 -1.3619738e-06 -1.6692451e-06 -1.7448249e-06 -389.60048 0 1150500 -389.60048 -389.60048 -5.1760694e-09 -1.2962963e-08 -1.3523963e-08 1.0958718e-08 -389.60048 0 1150542 -389.60048 -389.60048 2.5406633e-09 4.1831845e-09 3.3870873e-09 5.1718039e-11 -389.60048 0 Loop time of 0.497052 on 1 procs for 918 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 = -389.600471907 -389.600481153 -389.600481153 Force two-norm initial, final = 0.107873 1.14156e-11 Force max component initial, final = 0.103325 4.96598e-12 Final line search alpha, max atom move = 1 4.96598e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42787 | 0.42787 | 0.42787 | 0.0 | 86.08 Neigh | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.25 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 3.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.05099 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 1150542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150542 -389.58649 -389.58649 73.60634 -14.490597 96.982451 138.32717 -389.58649 0 1150600 -389.58674 -389.58674 -12.533144 -10.895915 -31.088135 4.3846169 -389.58674 0 1150700 -389.58674 -389.58674 -0.063657635 -0.31050031 0.028739504 0.090787897 -389.58674 0 1150800 -389.58674 -389.58674 -0.00088140534 -0.00038046138 -0.00024022342 -0.0020235312 -389.58674 0 1150900 -389.58674 -389.58674 -0.00100225 -0.00064194086 -0.0015721375 -0.00079267166 -389.58674 0 1151000 -389.58674 -389.58674 2.0712214e-07 1.7248915e-05 -1.6988452e-05 3.6090354e-07 -389.58674 0 1151100 -389.58674 -389.58674 4.0614914e-09 2.0943471e-09 4.748249e-09 5.341878e-09 -389.58674 0 1151172 -389.58674 -389.58674 -2.2169995e-09 -2.9043464e-09 -1.5033833e-09 -2.2432687e-09 -389.58674 0 Loop time of 0.347542 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586485432 -389.586742295 -389.586742295 Force two-norm initial, final = 0.208236 6.01786e-12 Force max component initial, final = 0.16421 3.44842e-12 Final line search alpha, max atom move = 1 3.44842e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29554 | 0.29554 | 0.29554 | 0.0 | 85.04 Neigh | 0.0047774 | 0.0047774 | 0.0047774 | 0.0 | 1.37 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 3.30 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03522 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151172 -389.55408 -389.55408 79.897787 -60.180333 78.875942 220.99775 -389.55408 0 1151200 -389.55464 -389.55464 0.90958127 -8.4810347 -3.1752067 14.384985 -389.55464 0 1151300 -389.55468 -389.55468 0.035469603 -0.0012077043 0.16592565 -0.058309134 -389.55468 0 1151400 -389.55468 -389.55468 0.014427891 0.015465974 0.015062053 0.012755645 -389.55468 0 1151500 -389.55468 -389.55468 0.00029900381 0.004631565 -0.00086958104 -0.0028649725 -389.55468 0 1151600 -389.55468 -389.55468 3.957143e-06 -5.0857869e-05 4.7486031e-05 1.5243267e-05 -389.55468 0 1151700 -389.55468 -389.55468 -2.2114916e-07 4.9333085e-06 4.9845121e-06 -1.0581268e-05 -389.55468 0 1151800 -389.55468 -389.55468 8.1713713e-09 7.5739435e-09 1.8236891e-08 -1.2967209e-09 -389.55468 0 1151900 -389.55468 -389.55468 2.267186e-09 1.4924332e-08 1.2359512e-08 -2.0482286e-08 -389.55468 0 1151932 -389.55468 -389.55468 1.9601643e-09 1.1820186e-09 2.2544061e-09 2.4440683e-09 -389.55468 0 Loop time of 0.42181 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554077532 -389.554676345 -389.554676345 Force two-norm initial, final = 0.298127 4.97276e-12 Force max component initial, final = 0.262373 2.90132e-12 Final line search alpha, max atom move = 1 2.90132e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35521 | 0.35521 | 0.35521 | 0.0 | 84.21 Neigh | 0.009521 | 0.009521 | 0.009521 | 0.0 | 2.26 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.35 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.04228 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151932 -389.51109 -389.51109 25.334959 -120.28583 27.804399 168.48631 -389.51109 0 1152000 -389.5116 -389.5116 -0.55836794 -2.6889426 1.5718342 -0.55799538 -389.5116 0 1152100 -389.51162 -389.51162 -0.053933514 0.15107624 -0.51917785 0.20630107 -389.51162 0 1152200 -389.51162 -389.51162 -0.10772669 -0.13366035 -0.13927352 -0.050246198 -389.51162 0 1152300 -389.51162 -389.51162 0.0016581456 0.0033675523 0.0045540835 -0.0029471991 -389.51162 0 1152400 -389.51162 -389.51162 -4.8854543e-06 1.6402818e-05 9.3056661e-06 -4.0364847e-05 -389.51162 0 1152500 -389.51162 -389.51162 -3.5138121e-06 -3.2687552e-06 -3.9464297e-06 -3.3262514e-06 -389.51162 0 1152600 -389.51162 -389.51162 -7.4773978e-09 -5.0954566e-10 -2.3340366e-09 -1.9588611e-08 -389.51162 0 1152700 -389.51162 -389.51162 -5.360409e-08 -5.9188257e-08 -3.8431416e-08 -6.3192597e-08 -389.51162 0 1152733 -389.51162 -389.51162 -2.0157366e-09 -6.1526123e-09 -5.6826181e-09 5.7880206e-09 -389.51162 0 Loop time of 0.449797 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 = -389.511091538 -389.511616021 -389.511616021 Force two-norm initial, final = 0.260229 1.2612e-11 Force max component initial, final = 0.200052 7.30694e-12 Final line search alpha, max atom move = 1 7.30694e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 83.62 Neigh | 0.013885 | 0.013885 | 0.013885 | 0.0 | 3.09 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 3.32 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.13 Other | | 0.0442 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1152733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152733 -389.46449 -389.46449 -11.099948 -180.48985 6.9429716 140.24703 -389.46449 0 1152800 -389.4649 -389.4649 -3.5982971 -5.185947 4.1835167 -9.7924611 -389.4649 0 1152900 -389.4649 -389.4649 0.35388108 0.28619916 0.682032 0.093412084 -389.4649 0 1153000 -389.4649 -389.4649 0.066174978 0.070240782 0.053111302 0.075172852 -389.4649 0 1153100 -389.4649 -389.4649 0.017477548 0.018325652 0.013745154 0.020361839 -389.4649 0 1153200 -389.4649 -389.4649 0.014328077 0.014369327 0.01702714 0.011587764 -389.4649 0 1153300 -389.4649 -389.4649 0.00012056887 0.0013761476 -0.0022867794 0.0012723384 -389.4649 0 1153400 -389.4649 -389.4649 0.00042562122 0.00049180078 0.00034185699 0.0004432059 -389.4649 0 1153500 -389.4649 -389.4649 -3.7520941e-08 2.7574394e-06 -9.9771546e-07 -1.8722868e-06 -389.4649 0 1153566 -389.4649 -389.4649 -6.1637761e-07 -6.0154555e-07 -5.85722e-07 -6.6186526e-07 -389.4649 0 Loop time of 0.455548 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464493708 -389.464899643 -389.464899643 Force two-norm initial, final = 0.280807 1.27086e-09 Force max component initial, final = 0.214317 7.85753e-10 Final line search alpha, max atom move = 1 7.85753e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38899 | 0.38899 | 0.38899 | 0.0 | 85.39 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 1.27 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 3.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.04532 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1153566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153566 -389.41931 -389.41931 -18.121354 -192.33477 -1.5475265 139.51824 -389.41931 0 1153600 -389.41962 -389.41962 -17.664169 -22.063144 -13.028794 -17.900571 -389.41962 0 1153700 -389.41963 -389.41963 0.46451544 0.54463881 0.63318617 0.21572134 -389.41963 0 1153800 -389.41963 -389.41963 0.37539112 0.5010567 0.73997001 -0.11485336 -389.41963 0 1153900 -389.41963 -389.41963 -0.024069925 0.075179053 -0.0020721332 -0.1453167 -389.41963 0 1153978 -389.41963 -389.41963 -0.013898087 -0.018831383 -0.01322319 -0.0096396897 -389.41963 0 Loop time of 0.226412 on 1 procs for 412 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 = -389.419310201 -389.419625587 -389.419625587 Force two-norm initial, final = 0.288578 4.25988e-05 Force max component initial, final = 0.228383 2.23654e-05 Final line search alpha, max atom move = 1 2.23654e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19288 | 0.19288 | 0.19288 | 0.0 | 85.19 Neigh | 0.0034471 | 0.0034471 | 0.0034471 | 0.0 | 1.52 Comm | 0.0073581 | 0.0073581 | 0.0073581 | 0.0 | 3.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.13 Other | | 0.0224 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1153978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153978 -389.37941 -389.37941 39.4924 -69.018348 8.3773995 179.11815 -389.37941 0 1154000 -389.37975 -389.37975 -6.1052963 -5.3200736 -7.1244677 -5.8713477 -389.37975 0 1154100 -389.37979 -389.37979 -0.13083591 -0.14587254 -0.065792805 -0.18084239 -389.37979 0 1154200 -389.37979 -389.37979 -0.033259066 0.019871804 -0.0112077 -0.1084413 -389.37979 0 1154300 -389.37979 -389.37979 -0.46153525 -0.37957063 -0.69889655 -0.30613857 -389.37979 0 1154400 -389.37979 -389.37979 -0.01882681 0.10063347 -0.09250953 -0.064604372 -389.37979 0 1154500 -389.37979 -389.37979 0.0092252709 0.0095426167 0.028635708 -0.010502512 -389.37979 0 1154575 -389.37979 -389.37979 0.0025372148 0.00059333457 0.0052823802 0.0017359296 -389.37979 0 Loop time of 0.338392 on 1 procs for 597 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 = -389.379411281 -389.379787935 -389.379787935 Force two-norm initial, final = 0.237261 9.23452e-06 Force max component initial, final = 0.212688 6.27318e-06 Final line search alpha, max atom move = 1 6.27318e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28297 | 0.28297 | 0.28297 | 0.0 | 83.62 Neigh | 0.010264 | 0.010264 | 0.010264 | 0.0 | 3.03 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.13 Other | | 0.03328 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1154575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154575 -389.34916 -389.34916 123.01018 125.9215 24.463705 218.64534 -389.34916 0 1154600 -389.34956 -389.34956 0.64945442 -1.4190529 -4.4396154 7.8070316 -389.34956 0 1154700 -389.34962 -389.34962 0.27428522 -1.5386049 2.2458075 0.11565307 -389.34962 0 1154800 -389.34963 -389.34963 -0.36197815 -0.35040059 -0.067884325 -0.66764953 -389.34963 0 1154900 -389.34963 -389.34963 -0.32684463 -0.1262645 -0.44319945 -0.41106993 -389.34963 0 1155000 -389.34963 -389.34963 -0.039158296 -0.044888467 -0.03593268 -0.036653742 -389.34963 0 1155100 -389.34963 -389.34963 -0.00016938002 -0.00016002095 -6.6171757e-05 -0.00028194735 -389.34963 0 1155200 -389.34963 -389.34963 -1.3743445e-05 -1.591227e-05 -1.2630469e-05 -1.2687597e-05 -389.34963 0 1155300 -389.34963 -389.34963 -5.2636867e-08 7.0285729e-07 -7.3581421e-07 -1.2495368e-07 -389.34963 0 1155400 -389.34963 -389.34963 -4.4311915e-08 -3.7884562e-08 -4.7154566e-08 -4.7896617e-08 -389.34963 0 1155415 -389.34963 -389.34963 9.5549192e-11 -1.1151878e-09 -8.2740101e-10 2.2292364e-09 -389.34963 0 Loop time of 0.474082 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349157073 -389.349625938 -389.349625938 Force two-norm initial, final = 0.308793 7.74844e-12 Force max component initial, final = 0.259641 2.64721e-12 Final line search alpha, max atom move = 1 2.64721e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3923 | 0.3923 | 0.3923 | 0.0 | 82.75 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 4.03 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 3.34 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.13 Other | | 0.04609 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 66 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 : 1155415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155415 -389.32917 -389.32917 73.509489 63.011234 1.6702813 155.84695 -389.32917 0 1155500 -389.32936 -389.32936 2.3298841 3.1013072 1.2867011 2.6016439 -389.32936 0 1155600 -389.32936 -389.32936 0.013240998 -0.013594014 -0.0092828169 0.062599826 -389.32936 0 1155700 -389.32936 -389.32936 0.041839217 0.17786633 -0.051546438 -0.00080224364 -389.32936 0 1155800 -389.32936 -389.32936 0.048634134 0.022584298 0.055839942 0.067478163 -389.32936 0 1155900 -389.32936 -389.32936 -0.039511142 -0.03611051 -0.027042098 -0.055380818 -389.32936 0 1156000 -389.32936 -389.32936 6.9862243e-05 0.00012321226 0.00027140019 -0.00018502572 -389.32936 0 1156100 -389.32936 -389.32936 3.185928e-05 6.8237218e-05 -0.00027564026 0.00030298088 -389.32936 0 1156200 -389.32936 -389.32936 4.5243433e-06 5.6388368e-06 3.5580577e-06 4.3761355e-06 -389.32936 0 1156295 -389.32936 -389.32936 4.9795623e-09 5.5482414e-09 2.1683461e-09 7.2220994e-09 -389.32936 0 Loop time of 0.491783 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329172774 -389.329364423 -389.329364423 Force two-norm initial, final = 0.203616 1.59155e-11 Force max component initial, final = 0.185099 8.57737e-12 Final line search alpha, max atom move = 1 8.57737e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41369 | 0.41369 | 0.41369 | 0.0 | 84.12 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 2.43 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.13 Other | | 0.04892 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 40 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 : 1156295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156295 -389.31671 -389.31671 54.79023 52.645679 -8.3364657 120.06148 -389.31671 0 1156300 -389.31673 -389.31673 68.726683 43.615667 24.604647 137.95974 -389.31673 0 1156400 -389.31679 -389.31679 0.10903557 -0.096176754 0.58348166 -0.16019819 -389.31679 0 1156500 -389.31679 -389.31679 0.046017225 -0.14992924 0.414937 -0.12695609 -389.31679 0 1156600 -389.31679 -389.31679 -0.092509426 0.033621546 -0.10349692 -0.20765291 -389.31679 0 1156700 -389.31679 -389.31679 -0.0023014004 -0.088789212 0.017153463 0.064731548 -389.31679 0 1156800 -389.31679 -389.31679 -7.5134074e-06 1.5764844e-05 6.4282264e-05 -0.00010258733 -389.31679 0 1156900 -389.31679 -389.31679 1.0279218e-06 3.0466735e-07 1.2302684e-06 1.5488297e-06 -389.31679 0 1157000 -389.31679 -389.31679 2.1084365e-08 -5.8564225e-09 -4.9074446e-09 7.4016963e-08 -389.31679 0 1157100 -389.31679 -389.31679 -3.3488647e-08 -9.664668e-10 -2.4979516e-08 -7.4519959e-08 -389.31679 0 1157193 -389.31679 -389.31679 4.620426e-09 5.6536396e-09 8.6875846e-09 -4.799462e-10 -389.31679 0 Loop time of 0.486081 on 1 procs for 898 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 = -389.316705204 -389.316789309 -389.316789309 Force two-norm initial, final = 0.157451 1.4287e-11 Force max component initial, final = 0.142611 1.03208e-11 Final line search alpha, max atom move = 1 1.03208e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41162 | 0.41162 | 0.41162 | 0.0 | 84.68 Neigh | 0.0077438 | 0.0077438 | 0.0077438 | 0.0 | 1.59 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 3.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.0496 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157193 -389.3069 -389.3069 0.48646831 -65.287891 -14.57369 81.320986 -389.3069 0 1157200 -389.30692 -389.30692 -2.7203335 -3.1827426 4.7630383 -9.741296 -389.30692 0 1157300 -389.30693 -389.30693 0.3519288 0.68061205 0.86564214 -0.49046778 -389.30693 0 1157400 -389.30693 -389.30693 -0.10109641 -0.17692975 -0.11515325 -0.011206234 -389.30693 0 1157500 -389.30693 -389.30693 -0.047584099 -0.028397803 -0.10909805 -0.0052564403 -389.30693 0 1157600 -389.30693 -389.30693 0.0024417993 0.0058067722 0.001542819 -2.419335e-05 -389.30693 0 1157700 -389.30693 -389.30693 -1.070451e-05 -5.1636222e-05 -8.1200821e-06 2.7642774e-05 -389.30693 0 1157800 -389.30693 -389.30693 -1.7899744e-06 -1.586314e-06 -1.609508e-06 -2.1741012e-06 -389.30693 0 1157900 -389.30693 -389.30693 -1.4465289e-09 -2.200289e-08 4.100096e-09 1.3563207e-08 -389.30693 0 1158000 -389.30693 -389.30693 -3.4896382e-08 -3.7340019e-08 -2.7543644e-08 -3.9805485e-08 -389.30693 0 1158100 -389.30693 -389.30693 2.0206034e-08 6.3620845e-09 3.1773557e-08 2.248246e-08 -389.30693 0 1158179 -389.30693 -389.30693 6.0863602e-10 3.094925e-09 2.383322e-09 -3.6523389e-09 -389.30693 0 Loop time of 0.528624 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306895495 -389.30693256 -389.30693256 Force two-norm initial, final = 0.125526 1.37222e-11 Force max component initial, final = 0.0966011 4.33814e-12 Final line search alpha, max atom move = 1 4.33814e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45323 | 0.45323 | 0.45323 | 0.0 | 85.74 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.44 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 3.31 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.13 Other | | 0.05473 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1158179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158179 -389.30492 -389.30492 -4.579023 -66.399918 -17.885022 70.54787 -389.30492 0 1158200 -389.30496 -389.30496 -10.76772 -24.36972 5.8399672 -13.773408 -389.30496 0 1158300 -389.30497 -389.30497 -2.1850732 -0.15732541 -3.1980642 -3.1998299 -389.30497 0 1158400 -389.30497 -389.30497 -0.56623859 -1.2336782 -0.17145043 -0.29358714 -389.30497 0 1158500 -389.30497 -389.30497 -0.47511166 -0.09624111 -1.1391101 -0.18998379 -389.30497 0 1158600 -389.30497 -389.30497 -0.0045667643 -0.0017677887 -0.0023988499 -0.0095336543 -389.30497 0 1158700 -389.30497 -389.30497 -0.0081264192 -0.011917149 -0.0062243645 -0.0062377439 -389.30497 0 1158800 -389.30497 -389.30497 -0.0044760792 -0.0015591337 -0.002166948 -0.0097021557 -389.30497 0 1158900 -389.30497 -389.30497 -0.0001974214 -0.00047935428 -0.00047721049 0.00036430056 -389.30497 0 1159000 -389.30497 -389.30497 1.0068719e-06 1.0078466e-06 9.844816e-07 1.0282876e-06 -389.30497 0 1159094 -389.30497 -389.30497 -1.1473892e-08 -1.6040679e-08 -1.7752079e-08 -6.2891716e-10 -389.30497 0 Loop time of 0.492201 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304919344 -389.304970402 -389.304970402 Force two-norm initial, final = 0.119212 2.88496e-11 Force max component initial, final = 0.0838043 2.10882e-11 Final line search alpha, max atom move = 1 2.10882e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4195 | 0.4195 | 0.4195 | 0.0 | 85.23 Neigh | 0.0057583 | 0.0057583 | 0.0057583 | 0.0 | 1.17 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 3.30 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.13 Other | | 0.04995 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159094 -389.31282 -389.31282 -41.249334 -126.219 -33.281403 35.752401 -389.31282 0 1159100 -389.31294 -389.31294 6.6659392 29.497155 -19.305906 9.8065685 -389.31294 0 1159200 -389.31295 -389.31295 0.50585179 0.50665235 0.45303686 0.55786616 -389.31295 0 1159300 -389.31295 -389.31295 0.16004785 0.22106812 0.26900332 -0.0099278838 -389.31295 0 1159400 -389.31295 -389.31295 0.038419515 0.11738815 0.037587134 -0.039716735 -389.31295 0 1159500 -389.31295 -389.31295 -0.0023038019 0.0024003465 0.0066548446 -0.015966597 -389.31295 0 1159566 -389.31295 -389.31295 -0.00046222208 -0.00051030678 -0.0003209553 -0.00055540417 -389.31295 0 Loop time of 0.252599 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 = -389.312820743 -389.312946746 -389.312946746 Force two-norm initial, final = 0.166841 1.13042e-06 Force max component initial, final = 0.149937 6.59669e-07 Final line search alpha, max atom move = 1 6.59669e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21637 | 0.21637 | 0.21637 | 0.0 | 85.66 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.69 Comm | 0.0082748 | 0.0082748 | 0.0082748 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.13 Other | | 0.02582 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1159566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159566 -389.33097 -389.33097 42.496296 57.481019 -13.98245 83.990319 -389.33097 0 1159600 -389.33107 -389.33107 -1.0328859 -1.6148173 -0.35912306 -1.1247174 -389.33107 0 1159700 -389.33107 -389.33107 -0.47019966 -0.76812874 -0.37151442 -0.27095582 -389.33107 0 1159800 -389.33107 -389.33107 -0.00057485543 -0.0019543512 -0.0010015186 0.0012313035 -389.33107 0 1159900 -389.33107 -389.33107 0.00037500917 0.00038009011 0.00042227905 0.00032265836 -389.33107 0 1160000 -389.33107 -389.33107 -1.5691025e-07 7.1875231e-06 3.9418436e-06 -1.1600097e-05 -389.33107 0 1160100 -389.33107 -389.33107 -1.5651455e-08 -2.2686391e-08 -2.5753019e-08 1.4850457e-09 -389.33107 0 1160166 -389.33107 -389.33107 9.8690921e-09 -1.2627184e-10 1.4764463e-08 1.4969085e-08 -389.33107 0 Loop time of 0.324181 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 = -389.330965061 -389.331073978 -389.331073978 Force two-norm initial, final = 0.128206 2.58171e-11 Force max component initial, final = 0.0997683 1.77806e-11 Final line search alpha, max atom move = 1 1.77806e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27629 | 0.27629 | 0.27629 | 0.0 | 85.23 Neigh | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 1.23 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 3.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.14 Other | | 0.03271 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1160166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160166 -389.35579 -389.35579 102.45821 171.38266 -2.208188 138.20014 -389.35579 0 1160200 -389.35593 -389.35593 -16.473456 -16.391465 -22.896955 -10.131949 -389.35593 0 1160300 -389.35595 -389.35595 -0.045259998 -0.015688255 -0.07583647 -0.044255268 -389.35595 0 1160400 -389.35595 -389.35595 0.16106593 0.15423869 0.20718481 0.1217743 -389.35595 0 1160500 -389.35595 -389.35595 0.00024085116 -0.00065225065 -0.00037551387 0.001750318 -389.35595 0 1160600 -389.35595 -389.35595 4.5878563e-06 4.5691198e-06 4.5616293e-06 4.6328199e-06 -389.35595 0 1160700 -389.35595 -389.35595 -3.6479464e-09 -6.2149204e-09 -9.4446384e-09 4.7157196e-09 -389.35595 0 1160800 -389.35595 -389.35595 -1.9856617e-09 -5.6788145e-09 -3.0263595e-10 2.4465282e-11 -389.35595 0 1160806 -389.35595 -389.35595 -5.2440009e-09 3.4829883e-10 -4.983547e-09 -1.1096755e-08 -389.35595 0 Loop time of 0.351783 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355792666 -389.355945477 -389.355945477 Force two-norm initial, final = 0.263853 1.60543e-11 Force max component initial, final = 0.20359 1.31825e-11 Final line search alpha, max atom move = 1 1.31825e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2936 | 0.2936 | 0.2936 | 0.0 | 83.46 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 3.10 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 3.34 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.12 Other | | 0.03501 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1160806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160806 -389.38369 -389.38369 118.04795 163.51863 5.4890906 185.13612 -389.38369 0 1160900 -389.38393 -389.38393 -1.6438832 -2.2572671 -2.7917513 0.11736866 -389.38393 0 1161000 -389.38393 -389.38393 -0.49379156 -0.37183279 -0.91735701 -0.19218489 -389.38393 0 1161100 -389.38393 -389.38393 -0.3464006 -0.28616113 -0.4389731 -0.31406756 -389.38393 0 1161200 -389.38393 -389.38393 0.011407456 0.0029276439 0.013588974 0.01770575 -389.38393 0 Loop time of 0.223976 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383688806 -389.383932569 -389.383932569 Force two-norm initial, final = 0.296251 3.0065e-05 Force max component initial, final = 0.219959 2.10359e-05 Final line search alpha, max atom move = 1 2.10359e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18092 | 0.18092 | 0.18092 | 0.0 | 80.78 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 5.97 Comm | 0.0077775 | 0.0077775 | 0.0077775 | 0.0 | 3.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.13 Other | | 0.02159 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1161200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161200 -389.41148 -389.41148 41.060468 61.989822 7.2681534 53.923428 -389.41148 0 1161300 -389.41158 -389.41158 -0.017669424 -0.032443285 -0.12610416 0.10553917 -389.41158 0 1161400 -389.41158 -389.41158 -0.031649517 -0.12556998 -0.0097968586 0.040418289 -389.41158 0 1161500 -389.41158 -389.41158 0.012829411 0.13322323 -0.05192141 -0.042813588 -389.41158 0 1161600 -389.41158 -389.41158 -0.0028089151 -0.0022529521 -0.02487903 0.018705237 -389.41158 0 1161700 -389.41158 -389.41158 0.00046722047 0.00068545695 0.00028798305 0.0004282214 -389.41158 0 1161765 -389.41158 -389.41158 -0.0002827091 -0.00020908026 -0.00047571263 -0.00016333442 -389.41158 0 Loop time of 0.306962 on 1 procs for 565 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411476216 -389.411583721 -389.411583721 Force two-norm initial, final = 0.10604 6.78458e-07 Force max component initial, final = 0.0736627 5.65336e-07 Final line search alpha, max atom move = 1 5.65336e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26159 | 0.26159 | 0.26159 | 0.0 | 85.22 Neigh | 0.0029299 | 0.0029299 | 0.0029299 | 0.0 | 0.95 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 3.34 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.14 Other | | 0.03171 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 1161765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161765 -389.4346 -389.4346 -65.294792 -32.477445 -3.7777231 -159.62921 -389.4346 0 1161800 -389.4349 -389.4349 6.4216796 9.5924414 3.8427092 5.8298881 -389.4349 0 1161900 -389.43495 -389.43495 1.0746558 -0.35895697 1.8646682 1.7182561 -389.43495 0 1162000 -389.43495 -389.43495 1.0784779 1.2279817 0.069547031 1.9379051 -389.43495 0 1162100 -389.43495 -389.43495 0.806809 0.27188666 1.044449 1.1040913 -389.43495 0 1162200 -389.43495 -389.43495 -0.73362403 -0.98446261 -0.46207525 -0.75433424 -389.43495 0 1162300 -389.43495 -389.43495 -0.067160341 -0.090090693 -0.13306412 0.02167379 -389.43495 0 1162400 -389.43495 -389.43495 -0.36420832 -0.32705394 -0.46727514 -0.29829589 -389.43495 0 1162500 -389.43495 -389.43495 -0.0080235965 0.033069665 -0.033367708 -0.023772747 -389.43495 0 1162600 -389.43495 -389.43495 -0.00010422695 -0.00018194905 1.3499988e-05 -0.0001442318 -389.43495 0 1162700 -389.43495 -389.43495 -0.00013036529 -0.00014700464 -0.00013278694 -0.0001113043 -389.43495 0 1162800 -389.43495 -389.43495 -4.9647062e-07 -5.9501045e-07 -5.1007828e-07 -3.8432313e-07 -389.43495 0 1162900 -389.43495 -389.43495 1.5245374e-10 7.1956646e-10 -3.5515293e-09 3.2893241e-09 -389.43495 0 1163000 -389.43495 -389.43495 -2.0069839e-09 -1.212532e-09 -1.7769385e-09 -3.0314812e-09 -389.43495 0 1163040 -389.43495 -389.43495 -4.3926711e-09 -6.1077807e-09 -4.8441189e-09 -2.2261136e-09 -389.43495 0 Loop time of 0.696117 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43460487 -389.43494898 -389.43494898 Force two-norm initial, final = 0.198005 9.73517e-12 Force max component initial, final = 0.189697 7.25703e-12 Final line search alpha, max atom move = 1 7.25703e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5846 | 0.5846 | 0.5846 | 0.0 | 83.98 Neigh | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.30 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.13 Other | | 0.07079 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 54 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 : 1163040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163040 -389.44792 -389.44792 -15.6744 -12.358963 -11.673691 -22.990545 -389.44792 0 1163100 -389.44796 -389.44796 1.6832406 2.0007101 1.0627468 1.9862648 -389.44796 0 1163200 -389.44796 -389.44796 -0.14877117 -0.067828458 -0.13027555 -0.24820949 -389.44796 0 1163300 -389.44796 -389.44796 -0.036244054 -0.017343589 -0.020999185 -0.070389388 -389.44796 0 1163400 -389.44796 -389.44796 0.027054739 0.16114271 -0.04403308 -0.035945413 -389.44796 0 1163500 -389.44796 -389.44796 0.00091329392 0.00016537276 -0.0033854248 0.0059599339 -389.44796 0 1163518 -389.44796 -389.44796 -0.0038464 -0.0061852088 -0.0031917889 -0.0021622023 -389.44796 0 Loop time of 0.257203 on 1 procs for 478 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4479223 -389.447957107 -389.447957107 Force two-norm initial, final = 0.0391369 8.704e-06 Force max component initial, final = 0.0273171 7.34893e-06 Final line search alpha, max atom move = 1 7.34893e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21572 | 0.21572 | 0.21572 | 0.0 | 83.87 Neigh | 0.0057788 | 0.0057788 | 0.0057788 | 0.0 | 2.25 Comm | 0.0087729 | 0.0087729 | 0.0087729 | 0.0 | 3.41 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.14 Other | | 0.02652 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1163518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163518 -389.44544 -389.44544 -57.152025 -46.632652 -34.570518 -90.252904 -389.44544 0 1163600 -389.44551 -389.44551 -0.59277912 -2.0642685 1.1391707 -0.85323959 -389.44551 0 1163700 -389.44551 -389.44551 0.1027665 0.19420746 0.37977825 -0.26568621 -389.44551 0 1163800 -389.44551 -389.44551 -0.076005709 -0.049983512 -0.049924415 -0.1281092 -389.44551 0 1163900 -389.44551 -389.44551 0.1850904 0.16571773 0.15677793 0.23277553 -389.44551 0 1164000 -389.44551 -389.44551 0.00055085174 0.00098501436 0.0019892723 -0.0013217314 -389.44551 0 1164100 -389.44551 -389.44551 -2.6347713e-08 -2.1376384e-07 -8.6369812e-08 2.2109051e-07 -389.44551 0 1164200 -389.44551 -389.44551 -2.0260347e-08 -9.4926894e-08 6.2152191e-08 -2.8006338e-08 -389.44551 0 1164300 -389.44551 -389.44551 -1.6503555e-08 -2.5751512e-08 -2.4426295e-09 -2.1316523e-08 -389.44551 0 1164323 -389.44551 -389.44551 -1.4847991e-09 -3.1602671e-09 -1.1317309e-09 -1.6239924e-10 -389.44551 0 Loop time of 0.434533 on 1 procs for 805 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 = -389.445440026 -389.445509176 -389.445509176 Force two-norm initial, final = 0.128301 5.39737e-12 Force max component initial, final = 0.107234 3.75449e-12 Final line search alpha, max atom move = 1 3.75449e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36332 | 0.36332 | 0.36332 | 0.0 | 83.61 Neigh | 0.011707 | 0.011707 | 0.011707 | 0.0 | 2.69 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 3.42 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.14 Other | | 0.04394 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1164323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164323 -389.42247 -389.42247 -171.44495 -164.80078 -57.44423 -292.08985 -389.42247 0 1164400 -389.42293 -389.42293 -2.5239886 -2.1367228 -1.3396189 -4.095624 -389.42293 0 1164500 -389.42295 -389.42295 0.31983959 -0.0029711391 0.53245861 0.4300313 -389.42295 0 1164600 -389.42295 -389.42295 0.15028175 0.16729208 0.19705051 0.086502667 -389.42295 0 1164700 -389.42295 -389.42295 -0.00015765043 -0.00016913221 -0.00013996025 -0.00016385884 -389.42295 0 1164776 -389.42295 -389.42295 8.8885494e-08 1.1614354e-06 -5.3796222e-06 4.4848433e-06 -389.42295 0 Loop time of 0.256863 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422471978 -389.422949399 -389.422949399 Force two-norm initial, final = 0.405648 1.91411e-08 Force max component initial, final = 0.347013 6.38914e-09 Final line search alpha, max atom move = 1 6.38914e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2046 | 0.2046 | 0.2046 | 0.0 | 79.65 Neigh | 0.017926 | 0.017926 | 0.017926 | 0.0 | 6.98 Comm | 0.0091724 | 0.0091724 | 0.0091724 | 0.0 | 3.57 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.12 Other | | 0.02481 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1164776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164776 -389.37079 -389.37079 -0.60553011 -62.9926 -31.852952 93.028962 -389.37079 0 1164800 -389.37152 -389.37152 3.75044 3.8457537 3.2435101 4.1620561 -389.37152 0 1164900 -389.37153 -389.37153 -0.30336003 -0.49464441 -0.43268578 0.017250113 -389.37153 0 1165000 -389.37153 -389.37153 0.01522026 0.20484856 -0.085789586 -0.073398195 -389.37153 0 1165100 -389.37153 -389.37153 0.0052128027 0.0076091787 0.0042772785 0.003751951 -389.37153 0 1165200 -389.37153 -389.37153 0.0027978627 0.0039190735 0.00093814565 0.0035363691 -389.37153 0 1165300 -389.37153 -389.37153 9.9577135e-08 1.6269396e-06 -5.8596102e-07 -7.4224715e-07 -389.37153 0 1165400 -389.37153 -389.37153 2.6804678e-08 3.3895301e-08 2.078406e-08 2.5734673e-08 -389.37153 0 1165500 -389.37153 -389.37153 -1.6036319e-08 1.6913495e-09 -2.250831e-08 -2.7291998e-08 -389.37153 0 1165555 -389.37153 -389.37153 -2.5894955e-10 -7.4801807e-10 -1.3615518e-10 1.0732459e-10 -389.37153 0 Loop time of 0.417879 on 1 procs for 779 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 = -389.370786339 -389.371529166 -389.371529166 Force two-norm initial, final = 0.17689 1.83949e-12 Force max component initial, final = 0.110494 8.88567e-13 Final line search alpha, max atom move = 1 8.88567e-13 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35201 | 0.35201 | 0.35201 | 0.0 | 84.24 Neigh | 0.0083408 | 0.0083408 | 0.0083408 | 0.0 | 2.00 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 3.40 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.14 Other | | 0.04262 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1165555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165555 -389.28926 -389.28926 157.53908 51.219572 9.8914131 411.50627 -389.28926 0 1165600 -389.29234 -389.29234 8.9545569 3.5927626 17.678994 5.5919143 -389.29234 0 1165700 -389.29241 -389.29241 1.8365903 3.5035235 2.8421855 -0.83593792 -389.29241 0 1165800 -389.29241 -389.29241 0.35908326 0.30821243 0.5443488 0.22468855 -389.29241 0 1165900 -389.29241 -389.29241 0.021707934 0.029020254 -0.025042778 0.061146326 -389.29241 0 1166000 -389.29241 -389.29241 0.020514368 0.022030093 0.020622764 0.018890247 -389.29241 0 1166100 -389.29241 -389.29241 0.00013299893 0.0011337797 -0.0016559416 0.00092115866 -389.29241 0 1166200 -389.29241 -389.29241 1.1335396e-05 -4.0801247e-05 8.2900607e-05 -8.0931713e-06 -389.29241 0 1166300 -389.29241 -389.29241 -9.0976685e-07 -1.2429189e-06 -4.6655199e-07 -1.0198297e-06 -389.29241 0 1166400 -389.29241 -389.29241 4.8538472e-09 1.1941227e-08 1.6644609e-08 -1.4024295e-08 -389.29241 0 1166479 -389.29241 -389.29241 2.1494543e-09 2.2937495e-09 2.182461e-09 1.9721525e-09 -389.29241 0 Loop time of 0.504792 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289262189 -389.292414641 -389.292414641 Force two-norm initial, final = 0.536149 5.05797e-12 Force max component initial, final = 0.488765 2.72542e-12 Final line search alpha, max atom move = 1 2.72542e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41594 | 0.41594 | 0.41594 | 0.0 | 82.40 Neigh | 0.020182 | 0.020182 | 0.020182 | 0.0 | 4.00 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.13 Other | | 0.05044 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1166479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166479 -389.18783 -389.18783 306.44543 181.81659 69.796315 667.72339 -389.18783 0 1166500 -389.19374 -389.19374 38.954157 31.762681 13.58461 71.515181 -389.19374 0 1166600 -389.19424 -389.19424 1.1214634 1.0669077 0.37995803 1.9175244 -389.19424 0 1166700 -389.19427 -389.19427 0.73863405 -0.57582231 2.434151 0.35757353 -389.19427 0 1166800 -389.19427 -389.19427 0.1664319 0.12290483 0.047749482 0.32864137 -389.19427 0 1166900 -389.19427 -389.19427 0.0225988 0.027867065 0.019346904 0.020582432 -389.19427 0 1167000 -389.19427 -389.19427 7.2357534e-05 -0.00096226996 0.0011890181 -9.6755375e-06 -389.19427 0 1167100 -389.19427 -389.19427 4.9875927e-05 5.7736358e-05 4.7836296e-05 4.4055127e-05 -389.19427 0 1167200 -389.19427 -389.19427 -1.3136155e-09 -4.9976788e-09 6.2809918e-08 -6.1753085e-08 -389.19427 0 1167300 -389.19427 -389.19427 6.4328389e-09 1.3892589e-08 1.2679432e-08 -7.2735046e-09 -389.19427 0 1167301 -389.19427 -389.19427 -5.823795e-08 -4.5632499e-08 -4.8744903e-08 -8.0336448e-08 -389.19427 0 Loop time of 0.457637 on 1 procs for 822 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187827418 -389.194266074 -389.194266074 Force two-norm initial, final = 0.876368 1.27792e-10 Force max component initial, final = 0.793263 9.54345e-11 Final line search alpha, max atom move = 1 9.54345e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37138 | 0.37138 | 0.37138 | 0.0 | 81.15 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 5.31 Comm | 0.016035 | 0.016035 | 0.016035 | 0.0 | 3.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.14 Other | | 0.04519 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1167301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167301 -389.07781 -389.07781 329.95911 142.63119 61.927552 785.31858 -389.07781 0 1167400 -389.08591 -389.08591 7.9508405 13.685316 9.2973746 0.86983055 -389.08591 0 1167500 -389.08601 -389.08601 -0.11391999 0.32757394 -0.82023674 0.15090283 -389.08601 0 1167600 -389.08601 -389.08601 0.33635885 0.65805651 0.11218494 0.2388351 -389.08601 0 1167700 -389.08601 -389.08601 0.59954006 0.40873951 0.70939157 0.68048911 -389.08601 0 1167800 -389.08601 -389.08601 0.25475178 0.28482348 0.1360703 0.34336155 -389.08601 0 1167900 -389.08601 -389.08601 0.12224961 0.32582924 0.15031268 -0.10939309 -389.08601 0 1168000 -389.08601 -389.08601 0.041928011 0.045730969 0.0082641224 0.07178894 -389.08601 0 1168100 -389.08601 -389.08601 -0.00098027974 -0.00066591101 -0.0028079071 0.00053297886 -389.08601 0 1168200 -389.08601 -389.08601 -0.00012233096 -0.00010385775 -0.00015663193 -0.00010650321 -389.08601 0 1168300 -389.08601 -389.08601 -8.2560193e-06 -4.4889863e-06 -1.9416707e-05 -8.6236477e-07 -389.08601 0 1168400 -389.08601 -389.08601 1.0528807e-07 2.3962223e-07 -1.1332429e-07 1.8956627e-07 -389.08601 0 1168500 -389.08601 -389.08601 1.5662356e-08 1.505168e-08 1.6256919e-08 1.5678471e-08 -389.08601 0 1168571 -389.08601 -389.08601 -6.072842e-09 -3.212295e-09 -4.3938901e-09 -1.0612341e-08 -389.08601 0 Loop time of 0.698575 on 1 procs for 1270 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077812842 -389.086007072 -389.086007072 Force two-norm initial, final = 1.00379 1.50592e-11 Force max component initial, final = 0.933391 1.26112e-11 Final line search alpha, max atom move = 1 1.26112e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57215 | 0.57215 | 0.57215 | 0.0 | 81.90 Neigh | 0.030299 | 0.030299 | 0.030299 | 0.0 | 4.34 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 3.52 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.13 Other | | 0.07046 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 105 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 : 1168571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168571 -388.9634 -388.9634 411.07391 216.9322 120.14475 896.14477 -388.9634 0 1168600 -388.97287 -388.97287 37.362768 128.48281 7.6005041 -23.99501 -388.97287 0 1168700 -388.97363 -388.97363 -1.0049582 3.1990252 -9.03264 2.8187401 -388.97363 0 1168800 -388.97369 -388.97369 4.9779121 7.8660065 2.3448003 4.7229294 -388.97369 0 1168900 -388.97369 -388.97369 -0.18424251 0.015163382 0.28442672 -0.85231765 -388.97369 0 1169000 -388.97369 -388.97369 -0.04479124 0.052233225 -0.061204776 -0.12540217 -388.97369 0 1169100 -388.97369 -388.97369 -0.0064796184 -0.005085034 -0.012314147 -0.0020396744 -388.97369 0 1169160 -388.97369 -388.97369 -0.003121032 -0.0032324188 -0.005269031 -0.0008616463 -388.97369 0 Loop time of 0.334397 on 1 procs for 589 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 = -388.96339968 -388.973689678 -388.973689678 Force two-norm initial, final = 1.15759 7.94428e-06 Force max component initial, final = 1.06568 6.26927e-06 Final line search alpha, max atom move = 1 6.26927e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26674 | 0.26674 | 0.26674 | 0.0 | 79.77 Neigh | 0.022011 | 0.022011 | 0.022011 | 0.0 | 6.58 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 3.61 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.12 Other | | 0.0331 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1169160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169160 -388.85547 -388.85547 486.57939 368.77197 189.39245 901.57374 -388.85547 0 1169200 -388.86584 -388.86584 -42.650617 -3.5872065 -103.40669 -20.957949 -388.86584 0 1169300 -388.86655 -388.86655 -8.1586181 -9.8055274 -0.19478039 -14.475547 -388.86655 0 1169400 -388.86657 -388.86657 0.27184065 0.22192434 0.28777975 0.30581785 -388.86657 0 1169500 -388.86657 -388.86657 -0.0037464009 0.050865916 -0.029253343 -0.032851776 -388.86657 0 1169600 -388.86657 -388.86657 -0.0010556593 0.0026718873 -0.0057464686 -9.2396535e-05 -388.86657 0 1169700 -388.86657 -388.86657 -3.5696179e-05 -4.0636719e-05 -2.8496283e-05 -3.7955536e-05 -388.86657 0 1169800 -388.86657 -388.86657 -2.4844377e-08 1.9893008e-07 -2.0127807e-07 -7.2185141e-08 -388.86657 0 1169900 -388.86657 -388.86657 -2.5356591e-09 1.5138807e-08 -1.8795339e-08 -3.950445e-09 -388.86657 0 1169917 -388.86657 -388.86657 5.3684655e-09 2.1039122e-09 3.5026725e-09 1.0498812e-08 -388.86657 0 Loop time of 0.416895 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.85546647 -388.866565759 -388.866565759 Force two-norm initial, final = 1.23225 1.52844e-11 Force max component initial, final = 1.07284 1.24954e-11 Final line search alpha, max atom move = 1 1.24954e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33625 | 0.33625 | 0.33625 | 0.0 | 80.66 Neigh | 0.022877 | 0.022877 | 0.022877 | 0.0 | 5.49 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 3.61 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.13 Other | | 0.04209 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169917 -388.76248 -388.76248 453.56555 305.39826 193.39005 861.90833 -388.76248 0 1170000 -388.77345 -388.77345 -9.1013902 -17.606338 2.0680593 -11.765892 -388.77345 0 1170100 -388.77388 -388.77388 14.685131 9.0300515 7.5504052 27.474936 -388.77388 0 1170200 -388.77389 -388.77389 -0.42583825 -0.35793383 -0.49656445 -0.42301647 -388.77389 0 1170300 -388.77389 -388.77389 0.19335898 0.23169182 0.11922687 0.22915824 -388.77389 0 1170400 -388.77389 -388.77389 0.013502078 -0.0019983321 0.003798288 0.038706277 -388.77389 0 1170500 -388.77389 -388.77389 0.0007509823 -2.0853833e-05 0.00075837202 0.0015154287 -388.77389 0 1170600 -388.77389 -388.77389 7.0323124e-05 4.2114717e-05 7.2160306e-05 9.669435e-05 -388.77389 0 1170700 -388.77389 -388.77389 -3.8855567e-07 -5.0193722e-07 -7.0299368e-07 3.9263881e-08 -388.77389 0 1170745 -388.77389 -388.77389 -2.1264412e-06 -2.0379946e-06 -2.3711646e-06 -1.9701646e-06 -388.77389 0 Loop time of 0.456099 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76247505 -388.773888241 -388.773888241 Force two-norm initial, final = 1.15909 4.40569e-09 Force max component initial, final = 1.02648 2.82614e-09 Final line search alpha, max atom move = 1 2.82614e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36598 | 0.36598 | 0.36598 | 0.0 | 80.24 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 6.06 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 3.61 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.13 Other | | 0.04529 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170745 -388.79738 -388.79738 -70.597511 17.095725 -103.08267 -125.80559 -388.79738 0 1170800 -388.79788 -388.79788 -0.48602727 1.3267136 -2.5923078 -0.19248763 -388.79788 0 1170900 -388.79789 -388.79789 0.24768804 0.14958209 0.30879299 0.28468905 -388.79789 0 1171000 -388.79789 -388.79789 0.0042129796 0.0018365849 0.038249853 -0.027447499 -388.79789 0 1171100 -388.79789 -388.79789 0.0007914287 0.0008268326 0.00079700884 0.00075044466 -388.79789 0 1171200 -388.79789 -388.79789 -2.1255372e-05 -2.225084e-05 -2.1164935e-05 -2.035034e-05 -388.79789 0 1171300 -388.79789 -388.79789 1.6144625e-07 1.6715276e-07 1.4969103e-07 1.6749497e-07 -388.79789 0 1171362 -388.79789 -388.79789 -3.8350671e-08 -2.6549551e-08 -7.0667905e-08 -1.7834556e-08 -388.79789 0 Loop time of 0.331138 on 1 procs for 617 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 = -388.797380015 -388.797894007 -388.797894007 Force two-norm initial, final = 0.205283 9.47342e-11 Force max component initial, final = 0.149962 8.42317e-11 Final line search alpha, max atom move = 1 8.42317e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2728 | 0.2728 | 0.2728 | 0.0 | 82.38 Neigh | 0.01226 | 0.01226 | 0.01226 | 0.0 | 3.70 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.52 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.15 Other | | 0.03385 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1171362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171362 -388.7111 -388.7111 377.2012 302.92858 111.97579 716.69924 -388.7111 0 1171400 -388.71956 -388.71956 -25.162705 16.739013 14.310468 -106.5376 -388.71956 0 1171500 -388.72064 -388.72064 3.2201851 10.799605 12.3831 -13.522151 -388.72064 0 1171600 -388.7207 -388.7207 4.5788481 2.158812 7.7096667 3.8680657 -388.7207 0 1171700 -388.72071 -388.72071 2.8470888 1.9773334 5.1466281 1.4173048 -388.72071 0 1171800 -388.72071 -388.72071 0.51492402 0.28973953 0.58738227 0.66765027 -388.72071 0 1171900 -388.72071 -388.72071 0.020640275 0.019549317 0.016098213 0.026273296 -388.72071 0 1172000 -388.72071 -388.72071 0.016325482 0.02138594 0.016226545 0.011363961 -388.72071 0 1172100 -388.72071 -388.72071 0.0078455437 -0.09197237 0.054486405 0.061022597 -388.72071 0 1172133 -388.72071 -388.72071 -0.0027965585 0.0030607133 -0.0018255868 -0.009624802 -388.72071 0 Loop time of 0.456875 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.711103296 -388.720706247 -388.720706247 Force two-norm initial, final = 0.97507 1.771e-05 Force max component initial, final = 0.854167 1.14701e-05 Final line search alpha, max atom move = 1 1.14701e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34434 | 0.34434 | 0.34434 | 0.0 | 75.37 Neigh | 0.052072 | 0.052072 | 0.052072 | 0.0 | 11.40 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 3.79 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04252 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 183 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172133 -388.65356 -388.65356 329.60265 303.57594 107.86615 577.36584 -388.65356 0 1172200 -388.66332 -388.66332 8.5812007 9.1706998 8.8982962 7.674606 -388.66332 0 1172300 -388.6641 -388.6641 -23.426343 -20.668202 -16.874576 -32.736251 -388.6641 0 1172400 -388.66416 -388.66416 -6.9326588 -8.0175061 -5.3653491 -7.415121 -388.66416 0 1172500 -388.66417 -388.66417 -0.4029318 -1.1304977 -0.11751 0.039212352 -388.66417 0 1172600 -388.66417 -388.66417 0.51129458 0.96662437 -0.056276151 0.62353551 -388.66417 0 1172700 -388.66417 -388.66417 0.72314228 0.0053621609 1.7564117 0.40765296 -388.66417 0 1172800 -388.66417 -388.66417 0.084730388 0.019872392 0.15522167 0.0790971 -388.66417 0 1172900 -388.66417 -388.66417 0.01270296 0.09349535 -0.035985018 -0.019401453 -388.66417 0 1173000 -388.66417 -388.66417 0.0070410065 0.038576386 -0.020313612 0.0028602447 -388.66417 0 1173100 -388.66417 -388.66417 0.00020488771 0.00016075304 0.0002524314 0.0002014787 -388.66417 0 1173200 -388.66417 -388.66417 0.00025680024 0.00034766684 0.000132629 0.00029010487 -388.66417 0 1173300 -388.66417 -388.66417 -1.117972e-08 -2.8830343e-08 -6.3421717e-10 -4.0745995e-09 -388.66417 0 1173400 -388.66417 -388.66417 -1.949696e-08 -3.495592e-08 -4.9564993e-09 -1.8578462e-08 -388.66417 0 1173485 -388.66417 -388.66417 -5.2967688e-09 -5.3891944e-09 -6.5788091e-09 -3.9223028e-09 -388.66417 0 Loop time of 0.755876 on 1 procs for 1352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653558662 -388.664171752 -388.664171752 Force two-norm initial, final = 0.82064 1.41768e-11 Force max component initial, final = 0.688718 7.85875e-12 Final line search alpha, max atom move = 1 7.85875e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60485 | 0.60485 | 0.60485 | 0.0 | 80.02 Neigh | 0.047824 | 0.047824 | 0.047824 | 0.0 | 6.33 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 3.61 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.13 Other | | 0.07476 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 169 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173485 -388.62029 -388.62029 232.68027 273.60716 67.102831 357.33081 -388.62029 0 1173500 -388.62463 -388.62463 16.177129 7.3644923 16.609808 24.557087 -388.62463 0 1173600 -388.62661 -388.62661 51.040556 15.750019 91.181792 46.189858 -388.62661 0 1173700 -388.62664 -388.62664 -0.72603977 -0.84726793 -0.75084366 -0.58000773 -388.62664 0 1173800 -388.62664 -388.62664 0.033431176 -0.063293727 0.08193884 0.081648415 -388.62664 0 1173900 -388.62664 -388.62664 0.16870829 0.10172698 0.25867864 0.14571925 -388.62664 0 1173952 -388.62664 -388.62664 0.023416449 0.011856724 0.039913612 0.01847901 -388.62664 0 Loop time of 0.269433 on 1 procs for 467 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 = -388.620292851 -388.626643074 -388.626643074 Force two-norm initial, final = 0.568562 7.52574e-05 Force max component initial, final = 0.426747 4.77164e-05 Final line search alpha, max atom move = 1 4.77164e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20766 | 0.20766 | 0.20766 | 0.0 | 77.07 Neigh | 0.025661 | 0.025661 | 0.025661 | 0.0 | 9.52 Comm | 0.010063 | 0.010063 | 0.010063 | 0.0 | 3.73 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.13 Other | | 0.02565 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 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 : 1173952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173952 -388.59968 -388.59968 310.89172 381.61834 75.215149 475.84167 -388.59968 0 1174000 -388.60706 -388.60706 -38.115962 -36.112998 -36.094855 -42.140032 -388.60706 0 1174100 -388.60846 -388.60846 -42.860175 -59.291702 -66.702963 -2.5858603 -388.60846 0 1174200 -388.60935 -388.60935 -43.502629 -8.0493646 -82.795452 -39.66307 -388.60935 0 1174300 -388.61058 -388.61058 -16.571108 -13.835512 -25.985412 -9.8923992 -388.61058 0 1174400 -388.61069 -388.61069 -0.9663209 -0.71181477 -1.0029743 -1.1841736 -388.61069 0 1174500 -388.6107 -388.6107 0.67342491 0.98110794 0.86852494 0.17064186 -388.6107 0 1174600 -388.61071 -388.61071 0.041127855 0.11248002 0.1577933 -0.14688975 -388.61071 0 1174700 -388.61071 -388.61071 -0.034684168 -0.049461999 -0.030116358 -0.024474148 -388.61071 0 1174800 -388.61071 -388.61071 -0.0008810553 -0.0016599096 0.00014036433 -0.0011236207 -388.61071 0 1174900 -388.61071 -388.61071 -0.00020330806 -0.0001808066 -0.00023196792 -0.00019714966 -388.61071 0 1174916 -388.61071 -388.61071 -9.9722571e-05 -0.00017188956 5.0135282e-05 -0.00017741343 -388.61071 0 Loop time of 0.5683 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599677926 -388.610705463 -388.610705463 Force two-norm initial, final = 0.750858 3.03316e-07 Force max component initial, final = 0.568742 2.11947e-07 Final line search alpha, max atom move = 1 2.11947e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 75.18 Neigh | 0.065243 | 0.065243 | 0.065243 | 0.0 | 11.48 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 3.83 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.13 Other | | 0.05322 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174916 -388.61854 -388.61854 185.28734 174.96118 117.86997 263.03086 -388.61854 0 1175000 -388.62026 -388.62026 35.33929 -13.686444 48.193395 71.51092 -388.62026 0 1175100 -388.62031 -388.62031 2.3079924 2.9861799 1.0623356 2.8754617 -388.62031 0 1175200 -388.62031 -388.62031 0.39909303 -0.62247064 1.8137611 0.0059886652 -388.62031 0 1175300 -388.62031 -388.62031 0.010653851 -0.0017387665 0.00095510026 0.03274522 -388.62031 0 1175400 -388.62031 -388.62031 0.026639611 0.04030407 0.0050409724 0.03457379 -388.62031 0 1175500 -388.62031 -388.62031 0.049779116 0.020242104 0.011515833 0.11757941 -388.62031 0 1175600 -388.62031 -388.62031 0.021354887 0.021256295 0.021087765 0.021720601 -388.62031 0 1175700 -388.62031 -388.62031 0.0015933423 0.0112826 -0.013256866 0.0067542927 -388.62031 0 1175800 -388.62031 -388.62031 3.9722789e-05 1.6476958e-05 5.3573346e-05 4.9118063e-05 -388.62031 0 1175900 -388.62031 -388.62031 3.0768495e-08 1.0671983e-07 -9.8418708e-09 -4.572478e-09 -388.62031 0 1176000 -388.62031 -388.62031 -5.1837375e-10 6.2497902e-09 -4.004836e-08 3.2243448e-08 -388.62031 0 1176015 -388.62031 -388.62031 -1.2475589e-08 -1.7948544e-08 5.8125596e-08 -7.7603819e-08 -388.62031 0 Loop time of 0.582874 on 1 procs for 1099 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 = -388.618539565 -388.620309405 -388.620309405 Force two-norm initial, final = 0.411258 1.20919e-10 Force max component initial, final = 0.315273 9.30317e-11 Final line search alpha, max atom move = 1 9.30317e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48423 | 0.48423 | 0.48423 | 0.0 | 83.08 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 2.78 Comm | 0.020526 | 0.020526 | 0.020526 | 0.0 | 3.52 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.14 Other | | 0.06101 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 55 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 : 1176015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176015 -388.62583 -388.62583 138.29059 118.46869 125.95636 170.44671 -388.62583 0 1176100 -388.62653 -388.62653 -21.468005 -7.0708727 -30.50938 -26.823762 -388.62653 0 1176200 -388.62655 -388.62655 0.20243371 -0.64803321 -0.49307735 1.7484117 -388.62655 0 1176300 -388.62655 -388.62655 -0.33761906 -0.30320095 -0.37524053 -0.33441569 -388.62655 0 1176400 -388.62655 -388.62655 0.0097207078 -0.0074946865 0.045443074 -0.0087862638 -388.62655 0 1176500 -388.62655 -388.62655 -0.029306148 -0.027179598 -0.030228303 -0.030510544 -388.62655 0 1176600 -388.62655 -388.62655 -0.00062411281 -3.0132354e-05 -3.629137e-05 -0.0018059147 -388.62655 0 1176700 -388.62655 -388.62655 -0.00079662055 0.0011121926 -0.00013687639 -0.0033651779 -388.62655 0 1176800 -388.62655 -388.62655 6.0800123e-07 9.5877623e-06 -7.8396851e-06 7.5926494e-08 -388.62655 0 1176900 -388.62655 -388.62655 8.8054513e-08 1.0437303e-07 9.8055895e-08 6.1734612e-08 -388.62655 0 1177000 -388.62655 -388.62655 -2.2949032e-09 -3.2421548e-09 -2.9265966e-09 -7.1595835e-10 -388.62655 0 1177100 -388.62655 -388.62655 4.9420175e-10 2.5813325e-10 1.4371797e-09 -2.1270774e-10 -388.62655 0 1177110 -388.62655 -388.62655 -1.1560746e-08 -1.1636535e-08 -1.2402345e-08 -1.0643357e-08 -388.62655 0 Loop time of 0.593077 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625831085 -388.626552626 -388.626552626 Force two-norm initial, final = 0.295107 2.40944e-11 Force max component initial, final = 0.204415 1.48784e-11 Final line search alpha, max atom move = 1 1.48784e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48442 | 0.48442 | 0.48442 | 0.0 | 81.68 Neigh | 0.025423 | 0.025423 | 0.025423 | 0.0 | 4.29 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 3.58 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.06111 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1177110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177110 -388.62606 -388.62606 -15.945778 -11.912723 -18.76117 -17.163441 -388.62606 0 1177200 -388.62607 -388.62607 -0.9409199 -1.5448629 -0.027517133 -1.2503797 -388.62607 0 1177300 -388.62607 -388.62607 -0.21061409 -0.33240976 -0.099903485 -0.19952901 -388.62607 0 1177354 -388.62607 -388.62607 -0.0086786356 0.0055628647 -0.021773147 -0.0098256246 -388.62607 0 Loop time of 0.131082 on 1 procs for 244 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 = -388.626059294 -388.626066777 -388.626066777 Force two-norm initial, final = 0.0340237 3.44848e-05 Force max component initial, final = 0.0225089 2.61219e-05 Final line search alpha, max atom move = 1 2.61219e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11117 | 0.11117 | 0.11117 | 0.0 | 84.81 Neigh | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 1.36 Comm | 0.004401 | 0.004401 | 0.004401 | 0.0 | 3.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.15 Other | | 0.01351 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1177354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177354 -388.61848 -388.61848 -142.04114 -124.71279 -126.80184 -174.60878 -388.61848 0 1177400 -388.61913 -388.61913 -2.3777426 -9.9325914 -20.004797 22.804161 -388.61913 0 1177500 -388.61928 -388.61928 2.7183008 -1.4550586 6.2068988 3.4030622 -388.61928 0 1177600 -388.61928 -388.61928 2.0367153 3.8624363 1.486712 0.7609975 -388.61928 0 1177700 -388.61929 -388.61929 -0.088038792 -1.5267324 0.39299724 0.86961879 -388.61929 0 1177800 -388.61929 -388.61929 -0.086560294 -0.092441157 -0.18186337 0.014623645 -388.61929 0 1177900 -388.61929 -388.61929 -0.029405502 -0.036774313 -0.029997424 -0.021444769 -388.61929 0 1178000 -388.61929 -388.61929 -0.00026749846 0.00011418719 -0.00050093516 -0.00041574739 -388.61929 0 1178100 -388.61929 -388.61929 2.6784905e-07 8.5174432e-07 -7.7708613e-06 7.7226641e-06 -388.61929 0 1178147 -388.61929 -388.61929 -2.6483382e-08 6.9317448e-08 -4.3383985e-08 -1.0538361e-07 -388.61929 0 Loop time of 0.445688 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618479588 -388.619291468 -388.619291468 Force two-norm initial, final = 0.302923 1.37387e-09 Force max component initial, final = 0.20948 3.71182e-10 Final line search alpha, max atom move = 1 3.71182e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36159 | 0.36159 | 0.36159 | 0.0 | 81.13 Neigh | 0.024291 | 0.024291 | 0.024291 | 0.0 | 5.45 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.13 Other | | 0.04352 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1178147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178147 -388.60827 -388.60827 -227.43151 -183.69176 -124.04606 -374.5567 -388.60827 0 1178200 -388.61302 -388.61302 -100.18451 -134.95587 -172.69501 7.0973395 -388.61302 0 1178300 -388.61508 -388.61508 -17.322788 4.018336 6.9766426 -62.963343 -388.61508 0 1178400 -388.61532 -388.61532 -2.2017113 -4.0616336 -0.78854128 -1.7549588 -388.61532 0 1178500 -388.61533 -388.61533 3.3397145 2.1203451 3.3314931 4.5673054 -388.61533 0 1178600 -388.61533 -388.61533 -0.6702847 -0.73650836 -0.63909951 -0.63524622 -388.61533 0 1178700 -388.61533 -388.61533 0.0020305071 -0.028275723 0.0072356854 0.027131559 -388.61533 0 1178800 -388.61533 -388.61533 1.4743447e-05 3.4749875e-06 1.2143404e-05 2.8611949e-05 -388.61533 0 1178847 -388.61533 -388.61533 -1.0509446e-05 -1.6437554e-05 6.6668732e-06 -2.1757658e-05 -388.61533 0 Loop time of 0.449029 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 = -388.608267115 -388.615333187 -388.615333187 Force two-norm initial, final = 0.528621 5.79349e-08 Force max component initial, final = 0.449149 2.60926e-08 Final line search alpha, max atom move = 1 2.60926e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32095 | 0.32095 | 0.32095 | 0.0 | 71.48 Neigh | 0.071124 | 0.071124 | 0.071124 | 0.0 | 15.84 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 3.91 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.03884 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 248 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178847 -388.62014 -388.62014 -367.56164 -463.47557 -99.72632 -539.48304 -388.62014 0 1178900 -388.62825 -388.62825 -3.6415172 -10.486115 12.77324 -13.211676 -388.62825 0 1179000 -388.62971 -388.62971 3.9655326 -7.3089176 8.4139351 10.79158 -388.62971 0 1179100 -388.62973 -388.62973 1.0547211 1.4584053 1.4305015 0.27525653 -388.62973 0 1179200 -388.62973 -388.62973 -0.022144037 -0.019186832 -0.031626411 -0.015618867 -388.62973 0 1179300 -388.62973 -388.62973 0.076196107 0.19220258 -0.0092409418 0.045626683 -388.62973 0 1179400 -388.62973 -388.62973 0.14179766 0.18325122 0.12381936 0.11832241 -388.62973 0 1179500 -388.62973 -388.62973 0.15197606 0.21861725 0.15146785 0.085843082 -388.62973 0 1179600 -388.62973 -388.62973 0.014253128 0.023778362 0.034397816 -0.015416793 -388.62973 0 1179700 -388.62973 -388.62973 -0.013321607 -0.013366724 -0.014886206 -0.01171189 -388.62973 0 1179800 -388.62973 -388.62973 -0.00078387836 -0.00025272936 -5.3822366e-05 -0.0020450834 -388.62973 0 1179900 -388.62973 -388.62973 3.9472908e-06 4.657624e-05 1.0248437e-05 -4.4982804e-05 -388.62973 0 1180000 -388.62973 -388.62973 1.1937029e-07 1.2412032e-07 1.2254617e-07 1.1144437e-07 -388.62973 0 1180100 -388.62973 -388.62973 2.9291698e-09 5.2357344e-09 4.7766073e-09 -1.2248323e-09 -388.62973 0 Loop time of 0.696717 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62013769 -388.629734311 -388.629734311 Force two-norm initial, final = 0.873009 1.36278e-11 Force max component initial, final = 0.645927 6.26103e-12 Final line search alpha, max atom move = 1 6.26103e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56854 | 0.56854 | 0.56854 | 0.0 | 81.60 Neigh | 0.034355 | 0.034355 | 0.034355 | 0.0 | 4.93 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.48 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.13 Other | | 0.06853 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180100 -388.65798 -388.65798 -334.24092 -314.38682 -84.868274 -603.46768 -388.65798 0 1180200 -388.66717 -388.66717 16.597089 90.269622 -35.194609 -5.2837456 -388.66717 0 1180300 -388.66812 -388.66812 -5.6451143 -11.619586 -3.6729492 -1.6428081 -388.66812 0 1180400 -388.66815 -388.66815 -0.43585923 -0.61994737 -0.44238879 -0.24524153 -388.66815 0 1180500 -388.66815 -388.66815 0.042017618 0.28967267 -0.6495292 0.48590939 -388.66815 0 1180600 -388.66815 -388.66815 0.37822245 0.29268185 0.41459853 0.42738697 -388.66815 0 1180700 -388.66815 -388.66815 -0.0074749042 -0.0047810528 -0.011553054 -0.0060906055 -388.66815 0 1180800 -388.66815 -388.66815 -0.012630403 -0.011523387 -0.014818833 -0.011548988 -388.66815 0 1180900 -388.66815 -388.66815 5.9569654e-05 6.5201319e-05 5.9250888e-05 5.4256754e-05 -388.66815 0 1181000 -388.66815 -388.66815 3.8522398e-08 2.7976563e-08 3.2821181e-09 8.4308512e-08 -388.66815 0 1181029 -388.66815 -388.66815 6.1705894e-09 8.5449022e-09 7.2228146e-09 2.7440515e-09 -388.66815 0 Loop time of 0.547116 on 1 procs for 929 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 = -388.657981323 -388.668151332 -388.668151332 Force two-norm initial, final = 0.838266 1.67237e-11 Force max component initial, final = 0.721456 1.02029e-11 Final line search alpha, max atom move = 1 1.02029e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42255 | 0.42255 | 0.42255 | 0.0 | 77.23 Neigh | 0.052619 | 0.052619 | 0.052619 | 0.0 | 9.62 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 3.68 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.12 Other | | 0.05105 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14228 ave 14228 max 14228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14228 Ave neighs/atom = 122.655 Neighbor list builds = 185 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181029 -388.71845 -388.71845 -303.84442 -280.55628 -104.33546 -526.64153 -388.71845 0 1181100 -388.72831 -388.72831 -42.321533 -36.106902 -54.443875 -36.413822 -388.72831 0 1181200 -388.72897 -388.72897 0.058610489 -1.344005 -1.1470272 2.6668637 -388.72897 0 1181300 -388.72898 -388.72898 2.3995399 2.4989274 0.21806795 4.4816245 -388.72898 0 1181400 -388.72899 -388.72899 -1.8199959 -1.5191035 -3.5101993 -0.4306849 -388.72899 0 1181500 -388.72899 -388.72899 -0.020330437 -0.0047947879 -0.067322805 0.011126283 -388.72899 0 1181600 -388.72899 -388.72899 0.04830002 0.048476432 0.060582859 0.03584077 -388.72899 0 1181700 -388.72899 -388.72899 5.7204143e-05 7.1242057e-05 5.5061042e-05 4.5309329e-05 -388.72899 0 1181718 -388.72899 -388.72899 -2.6062218e-06 8.4938575e-07 -6.8112642e-07 -7.9869247e-06 -388.72899 0 Loop time of 0.408208 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.718445314 -388.728987035 -388.728987035 Force two-norm initial, final = 0.751018 5.08429e-08 Force max component initial, final = 0.628844 1.23273e-08 Final line search alpha, max atom move = 1 1.23273e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3145 | 0.3145 | 0.3145 | 0.0 | 77.04 Neigh | 0.040049 | 0.040049 | 0.040049 | 0.0 | 9.81 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 3.68 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03806 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181718 -388.80059 -388.80059 -284.41417 -267.66971 -118.95846 -466.61434 -388.80059 0 1181800 -388.80851 -388.80851 -0.46664783 14.080714 19.715186 -35.195844 -388.80851 0 1181900 -388.8088 -388.8088 2.7408784 1.6378045 1.9049572 4.6798735 -388.8088 0 1182000 -388.80881 -388.80881 0.44753512 0.47802044 0.41098794 0.45359697 -388.80881 0 1182100 -388.80881 -388.80881 0.086539801 0.43449371 0.11537586 -0.29025017 -388.80881 0 1182200 -388.80881 -388.80881 0.045007259 0.10744226 0.020916903 0.0066626138 -388.80881 0 1182300 -388.80881 -388.80881 8.9058726e-05 3.7563831e-05 4.1014164e-05 0.00018859818 -388.80881 0 1182400 -388.80881 -388.80881 -1.1024857e-05 -3.3659308e-05 -1.9910927e-06 2.5758303e-06 -388.80881 0 1182500 -388.80881 -388.80881 -1.5056339e-05 -1.6093247e-05 -1.5343858e-05 -1.3731913e-05 -388.80881 0 1182600 -388.80881 -388.80881 -1.083133e-08 -7.0208512e-09 -5.9839612e-09 -1.9489178e-08 -388.80881 0 1182700 -388.80881 -388.80881 -1.4165512e-09 9.3028058e-09 -5.9557111e-09 -7.5967485e-09 -388.80881 0 1182703 -388.80881 -388.80881 -1.6936115e-09 -1.7311096e-09 -2.2356536e-09 -1.1140714e-09 -388.80881 0 Loop time of 0.560475 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80059016 -388.808808207 -388.808808207 Force two-norm initial, final = 0.692558 4.14432e-12 Force max component initial, final = 0.556542 2.66417e-12 Final line search alpha, max atom move = 1 2.66417e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45204 | 0.45204 | 0.45204 | 0.0 | 80.65 Neigh | 0.033256 | 0.033256 | 0.033256 | 0.0 | 5.93 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 3.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.13 Other | | 0.05461 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182703 -388.89336 -388.89336 -329.17013 -289.67667 -136.75871 -561.075 -388.89336 0 1182800 -388.90279 -388.90279 25.256226 54.500135 22.459914 -1.1913708 -388.90279 0 1182900 -388.90294 -388.90294 -0.35580798 -0.4510796 -0.79396294 0.17761859 -388.90294 0 1183000 -388.90295 -388.90295 -0.044875763 -0.043499057 -0.22700979 0.13588156 -388.90295 0 1183100 -388.90295 -388.90295 -0.033489737 0.00014272519 -0.038119908 -0.062492028 -388.90295 0 1183200 -388.90295 -388.90295 0.0013944941 0.003386549 0.00314263 -0.0023456967 -388.90295 0 1183300 -388.90295 -388.90295 -4.4512069e-05 -1.6597925e-05 -4.2785209e-05 -7.4153074e-05 -388.90295 0 1183400 -388.90295 -388.90295 -1.9113987e-07 -1.0425904e-07 -2.1470198e-07 -2.544586e-07 -388.90295 0 1183500 -388.90295 -388.90295 -1.4955136e-07 -9.8512476e-08 -1.8867646e-07 -1.6146514e-07 -388.90295 0 1183538 -388.90295 -388.90295 6.0768848e-08 6.2099991e-08 6.1115198e-08 5.9091356e-08 -388.90295 0 Loop time of 0.48176 on 1 procs for 835 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893359612 -388.902953866 -388.902953866 Force two-norm initial, final = 0.810752 1.25733e-10 Force max component initial, final = 0.668668 7.39367e-11 Final line search alpha, max atom move = 1 7.39367e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38607 | 0.38607 | 0.38607 | 0.0 | 80.14 Neigh | 0.031349 | 0.031349 | 0.031349 | 0.0 | 6.51 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 3.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.13 Other | | 0.04653 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 105 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 : 1183538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183538 -389.00759 -389.00759 -507.75542 -363.5381 -219.05223 -940.67593 -389.00759 0 1183600 -389.02248 -389.02248 -26.683149 41.562464 -65.735734 -55.876177 -389.02248 0 1183700 -389.023 -389.023 0.98760646 12.187296 -5.3461653 -3.8783111 -389.023 0 1183800 -389.02302 -389.02302 0.98641994 1.4772252 0.075411972 1.4066226 -389.02302 0 1183900 -389.02302 -389.02302 0.39008006 0.39894264 0.39535795 0.37593959 -389.02302 0 1184000 -389.02302 -389.02302 0.075957891 0.11765914 0.017668898 0.092545638 -389.02302 0 1184100 -389.02302 -389.02302 0.033340122 -0.0012129278 0.074227671 0.027005624 -389.02302 0 1184200 -389.02302 -389.02302 0.22040402 0.45054195 0.026450024 0.18422009 -389.02302 0 1184300 -389.02302 -389.02302 -0.037764755 -0.043193652 -0.086707721 0.016607107 -389.02302 0 1184324 -389.02302 -389.02302 -0.0001683798 -0.00022160733 -0.00039494033 0.00011140827 -389.02302 0 Loop time of 0.468078 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 = -389.007592409 -389.023024324 -389.023024324 Force two-norm initial, final = 1.26928 3.31727e-06 Force max component initial, final = 1.11995 8.43339e-07 Final line search alpha, max atom move = 1 8.43339e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36769 | 0.36769 | 0.36769 | 0.0 | 78.55 Neigh | 0.039242 | 0.039242 | 0.039242 | 0.0 | 8.38 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.58 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.0437 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 133 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184324 -389.14338 -389.14338 -361.0135 -158.91295 -114.75699 -809.37056 -389.14338 0 1184400 -389.15304 -389.15304 -16.586745 -54.24814 21.509408 -17.021503 -389.15304 0 1184500 -389.15327 -389.15327 1.3488495 0.32944621 0.12222442 3.5948778 -389.15327 0 1184600 -389.15327 -389.15327 -1.7648709 2.56306 -3.9615143 -3.8961583 -389.15327 0 1184700 -389.15327 -389.15327 -0.0078301226 -0.024079933 -0.0061156937 0.0067052591 -389.15327 0 1184800 -389.15327 -389.15327 0.072765659 0.11613932 0.049252074 0.052905586 -389.15327 0 1184900 -389.15327 -389.15327 0.0034738143 0.0012048822 0.0088024756 0.00041408513 -389.15327 0 1185000 -389.15327 -389.15327 0.00099012108 -0.00019614828 0.001556582 0.0016099295 -389.15327 0 1185100 -389.15327 -389.15327 -8.4966895e-06 3.03449e-05 2.7952986e-05 -8.3787954e-05 -389.15327 0 1185200 -389.15327 -389.15327 -6.0670405e-09 -2.2698585e-08 3.0889199e-08 -2.6391735e-08 -389.15327 0 1185281 -389.15327 -389.15327 2.0471139e-09 8.7957504e-09 -1.0142846e-08 7.4884374e-09 -389.15327 0 Loop time of 0.552174 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 = -389.143377264 -389.153274714 -389.153274714 Force two-norm initial, final = 1.03743 1.84411e-11 Force max component initial, final = 0.962547 1.20549e-11 Final line search alpha, max atom move = 1 1.20549e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 81.08 Neigh | 0.031276 | 0.031276 | 0.031276 | 0.0 | 5.66 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 3.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.12 Other | | 0.05325 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185281 -389.27061 -389.27061 -253.5256 -49.460568 -50.490386 -660.62586 -389.27061 0 1185300 -389.27702 -389.27702 -16.083106 -16.974936 -16.731593 -14.542789 -389.27702 0 1185400 -389.27779 -389.27779 1.9095644 4.9724423 -0.78358217 1.539833 -389.27779 0 1185500 -389.27783 -389.27783 0.6921863 0.46980545 1.0764727 0.53028072 -389.27783 0 1185600 -389.27784 -389.27784 -0.61539814 -1.0389134 -0.70284566 -0.1044354 -389.27784 0 1185700 -389.27784 -389.27784 -0.15538406 -0.030223453 -0.11934924 -0.31657949 -389.27784 0 1185715 -389.27784 -389.27784 -0.13186041 -0.19118763 -0.064566022 -0.13982758 -389.27784 0 Loop time of 0.274449 on 1 procs for 434 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 = -389.270605404 -389.277837104 -389.277837104 Force two-norm initial, final = 0.839056 0.000312516 Force max component initial, final = 0.785151 0.000227071 Final line search alpha, max atom move = 1 0.000227071 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20344 | 0.20344 | 0.20344 | 0.0 | 74.13 Neigh | 0.036314 | 0.036314 | 0.036314 | 0.0 | 13.23 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 3.75 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.12 Other | | 0.02402 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185715 -389.38427 -389.38427 -264.73751 -121.49408 -97.562345 -575.15611 -389.38427 0 1185800 -389.39016 -389.39016 -13.314442 -14.50983 -19.457496 -5.9759986 -389.39016 0 1185900 -389.39024 -389.39024 -0.30455078 -1.8880443 -2.572534 3.546926 -389.39024 0 1186000 -389.39024 -389.39024 0.056068553 0.23975922 0.29994851 -0.37150207 -389.39024 0 1186100 -389.39024 -389.39024 0.34496272 0.40912644 0.37754573 0.24821599 -389.39024 0 1186200 -389.39024 -389.39024 -0.028373607 -0.24647773 0.0078470639 0.15350985 -389.39024 0 1186300 -389.39024 -389.39024 -0.017235692 0.021712638 0.086078883 -0.1594986 -389.39024 0 1186400 -389.39024 -389.39024 0.11317399 0.14900653 0.080809201 0.10970624 -389.39024 0 1186432 -389.39024 -389.39024 -0.012569669 -0.015725542 -0.0032448102 -0.018738654 -389.39024 0 Loop time of 0.42301 on 1 procs for 717 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 = -389.384270786 -389.390238054 -389.390238054 Force two-norm initial, final = 0.754841 4.49315e-05 Force max component initial, final = 0.683273 2.22639e-05 Final line search alpha, max atom move = 1 2.22639e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33491 | 0.33491 | 0.33491 | 0.0 | 79.17 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 7.88 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 3.51 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.03931 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186432 -389.4797 -389.4797 -122.66363 22.41718 -31.919594 -358.48848 -389.4797 0 1186500 -389.4827 -389.4827 20.570711 16.004426 24.468077 21.239631 -389.4827 0 1186600 -389.48275 -389.48275 -1.5085462 -2.2393095 -0.97855225 -1.3077768 -389.48275 0 1186700 -389.48275 -389.48275 -0.012140763 0.0023405105 -0.05272716 0.01396436 -389.48275 0 1186800 -389.48275 -389.48275 -0.0021463121 -0.0090368255 -0.003767402 0.0063652913 -389.48275 0 1186900 -389.48275 -389.48275 0.00013040623 0.00016624342 3.1752915e-05 0.00019322236 -389.48275 0 1187000 -389.48275 -389.48275 -1.072323e-06 -4.4952502e-06 8.0047046e-06 -6.7264234e-06 -389.48275 0 1187005 -389.48275 -389.48275 -1.3671154e-06 -1.8863085e-06 -1.4164544e-06 -7.985833e-07 -389.48275 0 Loop time of 0.329233 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 = -389.479700322 -389.482753796 -389.482753796 Force two-norm initial, final = 0.469652 5.99816e-09 Force max component initial, final = 0.425692 2.23894e-09 Final line search alpha, max atom move = 1 2.23894e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26877 | 0.26877 | 0.26877 | 0.0 | 81.64 Neigh | 0.017371 | 0.017371 | 0.017371 | 0.0 | 5.28 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 3.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.14 Other | | 0.03137 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1187005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187005 -389.54528 -389.54528 -53.427311 88.093593 24.972655 -273.34818 -389.54528 0 1187100 -389.54653 -389.54653 -2.9243783 -1.3522773 -1.9933355 -5.4275221 -389.54653 0 1187200 -389.54654 -389.54654 -0.019922301 0.012412397 -0.17140773 0.099228426 -389.54654 0 1187300 -389.54654 -389.54654 -0.25670927 -0.31756028 -0.14659275 -0.30597477 -389.54654 0 1187400 -389.54654 -389.54654 -0.075981618 -0.23421373 -0.042466129 0.048735005 -389.54654 0 1187500 -389.54654 -389.54654 0.0063049097 0.0058098493 0.0014320536 0.011672826 -389.54654 0 1187600 -389.54654 -389.54654 -0.0021480342 -0.010730896 0.0031779525 0.0011088407 -389.54654 0 1187700 -389.54654 -389.54654 4.5149985e-06 -0.00012589593 -0.00011813158 0.00025757251 -389.54654 0 1187800 -389.54654 -389.54654 1.5401986e-06 8.7087313e-07 2.2050831e-06 1.5446396e-06 -389.54654 0 1187900 -389.54654 -389.54654 9.8599674e-09 8.1993065e-09 8.133825e-09 1.3246771e-08 -389.54654 0 1188000 -389.54654 -389.54654 3.5965884e-09 4.1121008e-09 3.1981192e-09 3.4795453e-09 -389.54654 0 1188040 -389.54654 -389.54654 1.925766e-09 3.9632847e-09 6.8080957e-10 1.1332038e-09 -389.54654 0 Loop time of 0.572243 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545277229 -389.546540282 -389.546540282 Force two-norm initial, final = 0.362303 6.81973e-12 Force max component initial, final = 0.324517 4.70373e-12 Final line search alpha, max atom move = 1 4.70373e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48171 | 0.48171 | 0.48171 | 0.0 | 84.18 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 2.52 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 3.32 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.14 Other | | 0.05625 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1188040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188040 -389.57576 -389.57576 -15.505619 59.405542 63.883705 -169.8061 -389.57576 0 1188100 -389.57603 -389.57603 -0.095847886 -0.11641666 -0.25071111 0.079584112 -389.57603 0 1188200 -389.57604 -389.57604 0.44059926 0.68080681 0.56632407 0.074666886 -389.57604 0 1188300 -389.57604 -389.57604 -0.043925423 -0.087462456 -0.017102333 -0.02721148 -389.57604 0 1188400 -389.57604 -389.57604 0.021618772 0.038631114 0.013726198 0.012499003 -389.57604 0 1188415 -389.57604 -389.57604 0.016921509 0.0098954669 0.013172086 0.027696976 -389.57604 0 Loop time of 0.21614 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575756017 -389.576037126 -389.576037126 Force two-norm initial, final = 0.230463 6.44905e-05 Force max component initial, final = 0.201576 3.28855e-05 Final line search alpha, max atom move = 1 3.28855e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17631 | 0.17631 | 0.17631 | 0.0 | 81.57 Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 5.06 Comm | 0.0073431 | 0.0073431 | 0.0073431 | 0.0 | 3.40 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.13 Other | | 0.02121 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1188415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188415 -389.57544 -389.57544 67.390123 30.749983 94.487119 76.933268 -389.57544 0 1188500 -389.57557 -389.57557 1.8394151 2.6887545 1.5006696 1.3288211 -389.57557 0 1188600 -389.57557 -389.57557 0.17599426 1.0989025 -0.10861968 -0.46230007 -389.57557 0 1188700 -389.57557 -389.57557 0.008198016 0.010733265 0.010642489 0.0032182945 -389.57557 0 1188800 -389.57557 -389.57557 -0.068221983 -0.059404397 -0.078132658 -0.067128894 -389.57557 0 1188900 -389.57557 -389.57557 -6.348513e-05 -0.00026904242 -6.3712169e-07 7.9224147e-05 -389.57557 0 1189000 -389.57557 -389.57557 7.1014682e-06 1.816046e-05 2.8228584e-05 -2.5084639e-05 -389.57557 0 1189068 -389.57557 -389.57557 2.3513746e-08 6.1460365e-07 -7.9664359e-07 2.5258117e-07 -389.57557 0 Loop time of 0.356659 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575440782 -389.575568376 -389.575568376 Force two-norm initial, final = 0.154445 1.33691e-09 Force max component initial, final = 0.112161 9.45663e-10 Final line search alpha, max atom move = 1 9.45663e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 85.18 Neigh | 0.0041149 | 0.0041149 | 0.0041149 | 0.0 | 1.15 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 3.34 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03634 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1189068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189068 -389.55019 -389.55019 103.94574 1.7463065 98.821373 211.26953 -389.55019 0 1189100 -389.55079 -389.55079 4.4862937 5.0780399 4.2434539 4.1373872 -389.55079 0 1189200 -389.55083 -389.55083 -1.8038993 -1.3968946 -2.1666575 -1.8481459 -389.55083 0 1189300 -389.55083 -389.55083 -0.0075974744 -0.15727452 0.050626578 0.083855519 -389.55083 0 1189400 -389.55083 -389.55083 0.00025591817 0.00028531388 0.00033411704 0.00014832361 -389.55083 0 1189500 -389.55083 -389.55083 9.7055581e-06 9.121743e-06 8.7966867e-06 1.1198245e-05 -389.55083 0 1189600 -389.55083 -389.55083 -2.5380015e-08 -1.1531106e-07 -6.8320036e-10 3.9854212e-08 -389.55083 0 1189626 -389.55083 -389.55083 1.1846978e-09 -1.1586404e-09 6.0893208e-10 4.1038016e-09 -389.55083 0 Loop time of 0.315163 on 1 procs for 558 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 = -389.5501892 -389.550830972 -389.550830972 Force two-norm initial, final = 0.28968 6.29223e-12 Force max component initial, final = 0.250809 4.87159e-12 Final line search alpha, max atom move = 1 4.87159e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26097 | 0.26097 | 0.26097 | 0.0 | 82.80 Neigh | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.79 Comm | 0.010699 | 0.010699 | 0.010699 | 0.0 | 3.39 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.13 Other | | 0.03108 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189626 -389.50809 -389.50809 55.317768 -62.905899 48.392161 180.46704 -389.50809 0 1189700 -389.50878 -389.50878 -5.173617 -3.9601317 -22.805277 11.244557 -389.50878 0 1189800 -389.50879 -389.50879 -0.096328378 -0.092788153 0.1969366 -0.39313358 -389.50879 0 1189900 -389.50879 -389.50879 0.087106239 0.013790947 0.10854545 0.13898232 -389.50879 0 1190000 -389.50879 -389.50879 -0.0011169493 -0.016903365 0.02485137 -0.011298853 -389.50879 0 1190100 -389.50879 -389.50879 0.0010155326 0.0019336701 0.0036598293 -0.0025469014 -389.50879 0 1190200 -389.50879 -389.50879 -0.0037310088 -0.0026804323 -0.0036914544 -0.0048211396 -389.50879 0 1190300 -389.50879 -389.50879 -0.00018488515 -0.001239217 -0.00025336238 0.00093792393 -389.50879 0 1190400 -389.50879 -389.50879 0.00039232581 0.00041263999 0.00044123245 0.00032310499 -389.50879 0 1190500 -389.50879 -389.50879 7.9451029e-07 7.2282754e-07 7.495753e-07 9.1112803e-07 -389.50879 0 1190600 -389.50879 -389.50879 1.8016784e-08 -1.5577165e-09 2.5266743e-08 3.0341324e-08 -389.50879 0 1190623 -389.50879 -389.50879 -7.5100813e-09 -5.2950257e-09 -1.2609471e-08 -4.6257471e-09 -389.50879 0 Loop time of 0.557848 on 1 procs for 997 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 = -389.50809265 -389.508793654 -389.508793654 Force two-norm initial, final = 0.252966 2.36718e-11 Force max component initial, final = 0.21427 1.49726e-11 Final line search alpha, max atom move = 1 1.49726e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46974 | 0.46974 | 0.46974 | 0.0 | 84.21 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 2.23 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 3.37 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05602 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1190623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190623 -389.45705 -389.45705 40.778331 -107.86173 32.74902 197.4477 -389.45705 0 1190700 -389.45783 -389.45783 -2.0744643 -0.20485036 -1.2738121 -4.7447305 -389.45783 0 1190800 -389.45783 -389.45783 0.3534436 0.66311675 0.19614787 0.20106617 -389.45783 0 1190900 -389.45783 -389.45783 -0.00011434538 -0.092316236 -0.04580223 0.13777543 -389.45783 0 1191000 -389.45783 -389.45783 0.015799184 0.026535224 -0.00086304253 0.02172537 -389.45783 0 1191076 -389.45783 -389.45783 -0.017135069 -0.039075275 -0.0079618434 -0.0043680881 -389.45783 0 Loop time of 0.256164 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45704862 -389.457834608 -389.457834608 Force two-norm initial, final = 0.288757 4.79769e-05 Force max component initial, final = 0.234454 4.64092e-05 Final line search alpha, max atom move = 1 4.64092e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21155 | 0.21155 | 0.21155 | 0.0 | 82.58 Neigh | 0.010938 | 0.010938 | 0.010938 | 0.0 | 4.27 Comm | 0.0085959 | 0.0085959 | 0.0085959 | 0.0 | 3.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.13 Other | | 0.02471 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1191076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191076 -389.40447 -389.40447 25.453894 -157.22727 27.088375 206.50058 -389.40447 0 1191100 -389.40511 -389.40511 -17.601921 -48.10821 4.2683122 -8.9658662 -389.40511 0 1191200 -389.40517 -389.40517 2.7317003 4.9859764 3.4608805 -0.25175614 -389.40517 0 1191300 -389.40517 -389.40517 -0.19743359 0.095711224 -0.17208162 -0.51593036 -389.40517 0 1191400 -389.40517 -389.40517 -0.004674043 0.012351123 -0.025929206 -0.00044404563 -389.40517 0 1191500 -389.40517 -389.40517 1.9701415e-05 0.0019285146 0.00035893335 -0.0022283437 -389.40517 0 1191600 -389.40517 -389.40517 0.00012989147 0.00084273998 -0.00015789712 -0.00029516845 -389.40517 0 1191700 -389.40517 -389.40517 0.0001172381 9.0013938e-05 0.00014440985 0.0001172905 -389.40517 0 1191800 -389.40517 -389.40517 2.0706978e-08 5.1958551e-08 -1.1899512e-07 1.291575e-07 -389.40517 0 1191900 -389.40517 -389.40517 -1.8286452e-08 1.1392381e-07 -1.3979473e-07 -2.8988436e-08 -389.40517 0 1191959 -389.40517 -389.40517 -1.3592386e-08 -1.6957537e-08 -1.6297967e-08 -7.5216539e-09 -389.40517 0 Loop time of 0.492132 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404472353 -389.405170218 -389.405170218 Force two-norm initial, final = 0.323809 2.96483e-11 Force max component initial, final = 0.245222 2.01422e-11 Final line search alpha, max atom move = 1 2.01422e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41194 | 0.41194 | 0.41194 | 0.0 | 83.70 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.02 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 3.32 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.04819 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1191959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191959 -389.35553 -389.35553 20.834821 -147.16102 18.996619 190.66886 -389.35553 0 1192000 -389.35603 -389.35603 -11.615907 -31.207764 4.682085 -8.3220416 -389.35603 0 1192100 -389.35605 -389.35605 1.6990812 0.98795936 2.0720592 2.0372252 -389.35605 0 1192200 -389.35605 -389.35605 -0.097124114 0.19777094 -0.24821593 -0.24092736 -389.35605 0 1192300 -389.35605 -389.35605 -0.084205263 -0.094670044 -0.069540348 -0.088405396 -389.35605 0 1192400 -389.35605 -389.35605 -9.9217746e-06 1.343503e-05 -0.00014329167 0.00010009132 -389.35605 0 1192429 -389.35605 -389.35605 0.00015026333 0.00065111223 -0.00098931214 0.00078898989 -389.35605 0 Loop time of 0.265395 on 1 procs for 470 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 = -389.355531625 -389.35605062 -389.35605062 Force two-norm initial, final = 0.297791 1.70161e-06 Force max component initial, final = 0.226434 1.17496e-06 Final line search alpha, max atom move = 1 1.17496e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22014 | 0.22014 | 0.22014 | 0.0 | 82.95 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 3.79 Comm | 0.0089176 | 0.0089176 | 0.0089176 | 0.0 | 3.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.13 Other | | 0.02587 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1192429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192429 -389.31417 -389.31417 76.955256 -18.195879 29.409416 219.65223 -389.31417 0 1192500 -389.31473 -389.31473 -6.1316731 -3.2225578 -6.0461426 -9.126319 -389.31473 0 1192600 -389.31473 -389.31473 0.41956494 1.1892908 -0.55731995 0.62672393 -389.31473 0 1192700 -389.31473 -389.31473 0.09435456 0.2625125 0.47061371 -0.45006253 -389.31473 0 1192800 -389.31473 -389.31473 0.023381463 -0.063254193 -0.4724405 0.60583908 -389.31473 0 1192900 -389.31473 -389.31473 0.044099773 0.10397801 -0.028998877 0.057320181 -389.31473 0 1193000 -389.31473 -389.31473 0.00030364306 0.0030059237 -0.0080014658 0.0059064713 -389.31473 0 1193038 -389.31473 -389.31473 0.0031180249 -0.0066395118 0.010682542 0.0053110447 -389.31473 0 Loop time of 0.342797 on 1 procs for 609 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 = -389.31417362 -389.314734585 -389.314734585 Force two-norm initial, final = 0.276136 2.72141e-05 Force max component initial, final = 0.260866 1.26893e-05 Final line search alpha, max atom move = 1 1.26893e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28425 | 0.28425 | 0.28425 | 0.0 | 82.92 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 3.90 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 3.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.14 Other | | 0.03315 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1193038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193038 -389.28417 -389.28417 107.45031 73.14614 29.285347 219.91943 -389.28417 0 1193100 -389.28463 -389.28463 -2.9553023 -5.057027 1.8511293 -5.6600091 -389.28463 0 1193200 -389.28464 -389.28464 -0.9315277 -1.114579 -0.68679052 -0.99321361 -389.28464 0 1193300 -389.28464 -389.28464 -0.066246446 0.011497143 -0.091276152 -0.11896033 -389.28464 0 1193400 -389.28464 -389.28464 -0.0081168853 0.0045922227 -0.016775351 -0.012167527 -389.28464 0 1193500 -389.28464 -389.28464 -0.065638501 -0.019800635 -0.062945484 -0.11416939 -389.28464 0 1193600 -389.28464 -389.28464 -0.021015162 -0.00024956188 -0.0082658848 -0.054530039 -389.28464 0 1193700 -389.28464 -389.28464 -0.02830101 -0.023050364 -0.019153352 -0.042699315 -389.28464 0 1193785 -389.28464 -389.28464 0.013750665 0.013949284 0.015907883 0.011394828 -389.28464 0 Loop time of 0.417467 on 1 procs for 747 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28416504 -389.284643013 -389.284643013 Force two-norm initial, final = 0.286536 2.94409e-05 Force max component initial, final = 0.261214 1.88997e-05 Final line search alpha, max atom move = 1 1.88997e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34922 | 0.34922 | 0.34922 | 0.0 | 83.65 Neigh | 0.012859 | 0.012859 | 0.012859 | 0.0 | 3.08 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 3.35 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.13 Other | | 0.04078 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 44 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 : 1193785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193785 -389.26369 -389.26369 87.74591 88.548683 8.4153575 166.27369 -389.26369 0 1193800 -389.26386 -389.26386 -4.9110855 -10.08164 -3.7916058 -0.86001046 -389.26386 0 1193900 -389.26392 -389.26392 -0.16907662 -0.2854534 -0.071324608 -0.15045186 -389.26392 0 1194000 -389.26392 -389.26392 -0.13064176 -0.11756399 -0.18769201 -0.086669266 -389.26392 0 1194100 -389.26392 -389.26392 -0.0085701307 -0.020927601 0.022079457 -0.026862249 -389.26392 0 1194200 -389.26392 -389.26392 0.0048267666 0.0045510806 0.0030449899 0.0068842294 -389.26392 0 1194300 -389.26392 -389.26392 2.1802639e-05 -7.077264e-06 -4.1594458e-05 0.00011407964 -389.26392 0 1194400 -389.26392 -389.26392 -9.565692e-05 -0.00012704488 -8.2639703e-05 -7.7286176e-05 -389.26392 0 1194500 -389.26392 -389.26392 7.0336616e-07 2.2221143e-07 1.8328939e-06 5.4993133e-08 -389.26392 0 1194600 -389.26392 -389.26392 4.644955e-08 6.7089844e-08 -3.3789801e-09 7.5637784e-08 -389.26392 0 1194629 -389.26392 -389.26392 -7.5183004e-09 -6.3324864e-09 -1.7029521e-09 -1.4519463e-08 -389.26392 0 Loop time of 0.468462 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 = -389.263685595 -389.263922399 -389.263922399 Force two-norm initial, final = 0.228794 2.32628e-11 Force max component initial, final = 0.197524 1.72482e-11 Final line search alpha, max atom move = 1 1.72482e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39437 | 0.39437 | 0.39437 | 0.0 | 84.18 Neigh | 0.01104 | 0.01104 | 0.01104 | 0.0 | 2.36 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 3.36 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.0466 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 37 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 : 1194629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194629 -389.25197 -389.25197 62.551282 62.04461 0.82052269 124.78871 -389.25197 0 1194700 -389.25206 -389.25206 0.067024093 -2.8209089 1.6802322 1.3417489 -389.25206 0 1194800 -389.25207 -389.25207 0.18440348 -0.005496338 0.42082117 0.13788561 -389.25207 0 1194900 -389.25207 -389.25207 0.14175272 -0.056109355 0.56881605 -0.08744853 -389.25207 0 1195000 -389.25207 -389.25207 -0.081852868 -0.1021079 -0.13028821 -0.013162493 -389.25207 0 1195100 -389.25207 -389.25207 -0.049051747 -0.21072998 0.028611677 0.034963065 -389.25207 0 1195200 -389.25207 -389.25207 -0.039177632 -0.022106562 -0.038134436 -0.057291899 -389.25207 0 1195300 -389.25207 -389.25207 -0.10751144 -0.050531868 -0.13033278 -0.14166968 -389.25207 0 1195400 -389.25207 -389.25207 0.00050845492 0.00013911307 8.4086583e-05 0.0013021651 -389.25207 0 1195500 -389.25207 -389.25207 -5.7693966e-05 -0.00012339958 -4.0087668e-05 -9.5946454e-06 -389.25207 0 1195600 -389.25207 -389.25207 -3.0149801e-06 1.4208534e-05 1.5533215e-05 -3.878669e-05 -389.25207 0 1195700 -389.25207 -389.25207 -2.98348e-07 -3.3434303e-07 -3.2359442e-07 -2.3710656e-07 -389.25207 0 1195800 -389.25207 -389.25207 -4.2346411e-08 1.3587407e-07 -1.2705177e-07 -1.3586153e-07 -389.25207 0 1195900 -389.25207 -389.25207 -1.5332194e-08 -2.0162565e-08 -1.3114795e-08 -1.2719222e-08 -389.25207 0 1195926 -389.25207 -389.25207 -9.1495998e-09 7.2061006e-10 -4.7024604e-09 -2.3466949e-08 -389.25207 0 Loop time of 0.70216 on 1 procs for 1297 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251971918 -389.252067552 -389.252067552 Force two-norm initial, final = 0.167234 3.90109e-11 Force max component initial, final = 0.14826 2.78801e-11 Final line search alpha, max atom move = 1 2.78801e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5948 | 0.5948 | 0.5948 | 0.0 | 84.71 Neigh | 0.010795 | 0.010795 | 0.010795 | 0.0 | 1.54 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.34 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.14 Other | | 0.07202 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195926 -389.24471 -389.24471 -11.494265 -89.97908 -21.97094 77.467223 -389.24471 0 1196000 -389.24475 -389.24475 -0.36082736 -0.73666358 -0.76985319 0.42403469 -389.24475 0 1196100 -389.24475 -389.24475 0.14996598 0.2974133 -0.10618201 0.25866666 -389.24475 0 1196200 -389.24475 -389.24475 -0.03714055 0.00021730361 -0.099233641 -0.012405312 -389.24475 0 1196215 -389.24475 -389.24475 -0.017488404 -0.029819243 0.0075387361 -0.030184706 -389.24475 0 Loop time of 0.159734 on 1 procs for 289 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 = -389.244706574 -389.244748585 -389.244748585 Force two-norm initial, final = 0.144129 7.0155e-05 Force max component initial, final = 0.106912 3.58603e-05 Final line search alpha, max atom move = 1 3.58603e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13277 | 0.13277 | 0.13277 | 0.0 | 83.12 Neigh | 0.0052862 | 0.0052862 | 0.0052862 | 0.0 | 3.31 Comm | 0.0054436 | 0.0054436 | 0.0054436 | 0.0 | 3.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.14 Other | | 0.01599 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1196215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196215 -389.24688 -389.24688 -7.9868709 -69.484434 -19.054692 64.578514 -389.24688 0 1196300 -389.24695 -389.24695 -0.10083567 -0.11614404 -0.024256715 -0.16210626 -389.24695 0 1196400 -389.24695 -389.24695 0.010400622 0.0044406677 0.0020926265 0.024668571 -389.24695 0 1196500 -389.24695 -389.24695 0.018100083 0.010288238 0.024576155 0.019435856 -389.24695 0 1196600 -389.24695 -389.24695 0.0027170187 0.0036146919 0.003398512 0.0011378523 -389.24695 0 1196700 -389.24695 -389.24695 8.8980972e-07 -2.1451482e-06 2.5438385e-08 4.7891389e-06 -389.24695 0 1196800 -389.24695 -389.24695 -2.3942668e-08 -4.6777152e-08 7.9621448e-08 -1.046723e-07 -389.24695 0 1196900 -389.24695 -389.24695 -1.5202206e-09 -9.0661828e-10 -1.4684922e-09 -2.1855513e-09 -389.24695 0 1196998 -389.24695 -389.24695 -4.3769504e-10 -1.2122758e-09 -2.1472471e-09 2.0464377e-09 -389.24695 0 Loop time of 0.41864 on 1 procs for 783 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 = -389.246879601 -389.246947876 -389.246947876 Force two-norm initial, final = 0.118793 3.95352e-12 Force max component initial, final = 0.0825599 2.55134e-12 Final line search alpha, max atom move = 1 2.55134e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35831 | 0.35831 | 0.35831 | 0.0 | 85.59 Neigh | 0.0034707 | 0.0034707 | 0.0034707 | 0.0 | 0.83 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 3.26 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.04259 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1196998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196998 -389.25872 -389.25872 -22.324235 -73.265542 -33.266402 39.55924 -389.25872 0 1197000 -389.25873 -389.25873 -19.623275 -3.0553191 -16.008381 -39.806126 -389.25873 0 1197100 -389.25886 -389.25886 1.3824086 0.88083416 2.3062742 0.96011748 -389.25886 0 1197200 -389.25886 -389.25886 0.5230731 0.37269613 0.62294512 0.57357804 -389.25886 0 1197300 -389.25886 -389.25886 0.17198678 0.26334504 0.096457201 0.15615811 -389.25886 0 1197400 -389.25886 -389.25886 0.0026364108 0.0080713199 0.014018035 -0.014180122 -389.25886 0 1197403 -389.25886 -389.25886 -0.0014046079 -0.010152088 -0.0025891241 0.0085273882 -389.25886 0 Loop time of 0.219981 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2587224 -389.258864557 -389.258864557 Force two-norm initial, final = 0.117293 3.70683e-05 Force max component initial, final = 0.0870523 1.20635e-05 Final line search alpha, max atom move = 1 1.20635e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18569 | 0.18569 | 0.18569 | 0.0 | 84.41 Neigh | 0.0045865 | 0.0045865 | 0.0045865 | 0.0 | 2.08 Comm | 0.007314 | 0.007314 | 0.007314 | 0.0 | 3.32 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.14 Other | | 0.02202 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1197403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197403 -389.28215 -389.28215 24.123193 32.942825 -24.8578 64.284552 -389.28215 0 1197500 -389.28231 -389.28231 0.049179669 0.047335686 0.069106364 0.031096957 -389.28231 0 1197600 -389.28231 -389.28231 -0.00076148541 -0.0055305672 0.007714811 -0.0044687 -389.28231 0 1197700 -389.28231 -389.28231 0.00027717153 0.00020667697 0.00036636394 0.00025847369 -389.28231 0 1197729 -389.28231 -389.28231 -0.00027748473 -0.00023253771 -0.00033969316 -0.00026022333 -389.28231 0 Loop time of 0.17751 on 1 procs for 326 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 = -389.282148297 -389.282305409 -389.282305409 Force two-norm initial, final = 0.104175 6.77225e-07 Force max component initial, final = 0.0763794 4.0364e-07 Final line search alpha, max atom move = 1 4.0364e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15049 | 0.15049 | 0.15049 | 0.0 | 84.78 Neigh | 0.0028403 | 0.0028403 | 0.0028403 | 0.0 | 1.60 Comm | 0.0059352 | 0.0059352 | 0.0059352 | 0.0 | 3.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.14 Other | | 0.01796 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197729 -389.31413 -389.31413 81.630871 139.46182 -8.345734 113.77653 -389.31413 0 1197800 -389.31431 -389.31431 0.14715086 -1.6538786 1.7276369 0.3676942 -389.31431 0 1197900 -389.31431 -389.31431 0.29378079 0.17227173 0.66919416 0.039876465 -389.31431 0 1198000 -389.31431 -389.31431 0.30973204 0.075560013 -0.20627774 1.0599139 -389.31431 0 1198100 -389.31431 -389.31431 -0.024473161 -0.021928419 -0.0011300174 -0.050361046 -389.31431 0 1198200 -389.31431 -389.31431 -0.017248992 -0.014552201 -0.018843906 -0.018350868 -389.31431 0 1198300 -389.31431 -389.31431 -0.0036029454 0.012678961 -0.0081993362 -0.015288461 -389.31431 0 1198400 -389.31431 -389.31431 -0.00053175513 0.00019400795 -0.004185826 0.0023965527 -389.31431 0 1198411 -389.31431 -389.31431 0.00011414462 0.00026481022 0.00043401219 -0.00035638857 -389.31431 0 Loop time of 0.37261 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31412516 -389.314309915 -389.314309915 Force two-norm initial, final = 0.219582 1.17289e-06 Force max component initial, final = 0.165707 5.15796e-07 Final line search alpha, max atom move = 1 5.15796e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31251 | 0.31251 | 0.31251 | 0.0 | 83.87 Neigh | 0.0097895 | 0.0097895 | 0.0097895 | 0.0 | 2.63 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 3.37 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.14 Other | | 0.03716 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1198411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198411 -389.35042 -389.35042 94.941689 142.59699 -0.48892277 142.717 -389.35042 0 1198500 -389.35066 -389.35066 6.5959255 5.3738913 7.1801686 7.2337166 -389.35066 0 1198600 -389.35066 -389.35066 -0.038052683 0.29063183 -0.066913279 -0.3378766 -389.35066 0 1198700 -389.35066 -389.35066 -0.08011976 -0.16186028 -0.023321857 -0.055177143 -389.35066 0 1198800 -389.35066 -389.35066 0.0056626075 0.0095569291 0.0050970664 0.002333827 -389.35066 0 1198801 -389.35066 -389.35066 -0.018937346 -0.020597883 -0.017623656 -0.0185905 -389.35066 0 Loop time of 0.211692 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350422509 -389.35066499 -389.35066499 Force two-norm initial, final = 0.245989 4.46137e-05 Force max component initial, final = 0.169593 2.44774e-05 Final line search alpha, max atom move = 1 2.44774e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17842 | 0.17842 | 0.17842 | 0.0 | 84.28 Neigh | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 2.18 Comm | 0.0070345 | 0.0070345 | 0.0070345 | 0.0 | 3.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.14 Other | | 0.02129 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1198801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198801 -389.38554 -389.38554 -79.952455 -3.1126019 -32.595631 -204.14913 -389.38554 0 1198900 -389.38628 -389.38628 -4.039215 -6.70733 5.587452 -10.997767 -389.38628 0 1199000 -389.38628 -389.38628 -0.54435816 -0.41291968 -0.74767291 -0.4724819 -389.38628 0 1199100 -389.38629 -389.38629 -0.38209313 -0.92111881 0.26761096 -0.49277153 -389.38629 0 1199200 -389.38629 -389.38629 -0.091885944 -0.090755781 -0.082259764 -0.10264229 -389.38629 0 1199300 -389.38629 -389.38629 -0.0059627405 -0.020357996 -0.012709701 0.015179476 -389.38629 0 1199356 -389.38629 -389.38629 -0.028597041 -0.028406569 -0.035975545 -0.021409007 -389.38629 0 Loop time of 0.316537 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385535977 -389.386285254 -389.386285254 Force two-norm initial, final = 0.257609 6.11728e-05 Force max component initial, final = 0.242624 4.27455e-05 Final line search alpha, max atom move = 1 4.27455e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25601 | 0.25601 | 0.25601 | 0.0 | 80.88 Neigh | 0.017728 | 0.017728 | 0.017728 | 0.0 | 5.60 Comm | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.52 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.03121 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1199356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199356 -389.41733 -389.41733 -106.12841 -42.16247 -32.097604 -244.12514 -389.41733 0 1199400 -389.41811 -389.41811 -6.4632423 -6.3351841 -9.5471577 -3.507385 -389.41811 0 1199500 -389.41815 -389.41815 -0.28961482 0.9893178 -0.9593477 -0.89881456 -389.41815 0 1199600 -389.41815 -389.41815 0.5129897 0.64184833 0.88085299 0.016267799 -389.41815 0 1199700 -389.41815 -389.41815 0.13418111 0.39393235 -0.08145003 0.090060997 -389.41815 0 1199800 -389.41815 -389.41815 0.0062109926 0.003511212 0.010876897 0.0042448687 -389.41815 0 1199860 -389.41815 -389.41815 0.00054089745 -0.00011662857 0.001020229 0.00071909193 -389.41815 0 Loop time of 0.287938 on 1 procs for 504 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 = -389.417334653 -389.418154924 -389.418154924 Force two-norm initial, final = 0.305625 2.10974e-06 Force max component initial, final = 0.290085 1.21195e-06 Final line search alpha, max atom move = 1 1.21195e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23231 | 0.23231 | 0.23231 | 0.0 | 80.68 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 5.93 Comm | 0.010156 | 0.010156 | 0.010156 | 0.0 | 3.53 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.11 Other | | 0.028 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 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 : 1199860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199860 -389.43855 -389.43855 -42.597837 -22.812499 -26.362535 -78.618476 -389.43855 0 1199900 -389.43871 -389.43871 -4.937661 14.333024 -4.5682603 -24.577746 -389.43871 0 1200000 -389.43872 -389.43872 0.70102483 0.82573917 0.56597543 0.71135988 -389.43872 0 1200100 -389.43872 -389.43872 -0.0010706363 -0.034915571 0.069657495 -0.037953832 -389.43872 0 1200200 -389.43872 -389.43872 1.1716738e-05 2.7287056e-05 -1.8090214e-05 2.5953374e-05 -389.43872 0 1200300 -389.43872 -389.43872 5.3479868e-06 4.706168e-06 5.8159219e-06 5.5218703e-06 -389.43872 0 1200400 -389.43872 -389.43872 2.6886257e-09 3.7318543e-09 1.9787669e-09 2.3552559e-09 -389.43872 0 1200411 -389.43872 -389.43872 -3.2739374e-09 -2.4281659e-09 1.5777564e-09 -8.9714027e-09 -389.43872 0 Loop time of 0.305014 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438546619 -389.438720314 -389.438720314 Force two-norm initial, final = 0.109678 1.64765e-11 Force max component initial, final = 0.0934004 1.06585e-11 Final line search alpha, max atom move = 1 1.06585e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24928 | 0.24928 | 0.24928 | 0.0 | 81.73 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 4.51 Comm | 0.010791 | 0.010791 | 0.010791 | 0.0 | 3.54 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.13 Other | | 0.03071 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 48 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 : 1200411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200411 -389.44237 -389.44237 -49.243975 -42.767165 -44.763501 -60.201258 -389.44237 0 1200500 -389.44244 -389.44244 -1.3260741 -2.9044874 -4.5288898 3.455155 -389.44244 0 1200600 -389.44244 -389.44244 -0.020392323 -0.025520212 -0.016502871 -0.019153885 -389.44244 0 1200700 -389.44244 -389.44244 -0.00075017969 -0.0010504356 -0.00071103243 -0.00048907104 -389.44244 0 1200800 -389.44244 -389.44244 0.0001861351 0.00019100586 0.00022946322 0.00013793622 -389.44244 0 1200900 -389.44244 -389.44244 3.7548259e-11 2.2762774e-09 3.5479673e-10 -2.5184294e-09 -389.44244 0 1200952 -389.44244 -389.44244 -8.6066408e-09 -1.1208512e-08 -1.2291188e-08 -2.3202225e-09 -389.44244 0 Loop time of 0.297599 on 1 procs for 541 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442368286 -389.442440702 -389.442440702 Force two-norm initial, final = 0.104317 2.04938e-11 Force max component initial, final = 0.0715144 1.45996e-11 Final line search alpha, max atom move = 1 1.45996e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24512 | 0.24512 | 0.24512 | 0.0 | 82.37 Neigh | 0.012273 | 0.012273 | 0.012273 | 0.0 | 4.12 Comm | 0.010282 | 0.010282 | 0.010282 | 0.0 | 3.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.0295 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1200952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200952 -389.42553 -389.42553 -117.59425 -126.66623 -50.109498 -176.00702 -389.42553 0 1201000 -389.42568 -389.42568 -13.865485 -13.186086 -11.252804 -17.157565 -389.42568 0 1201100 -389.4257 -389.4257 0.14965778 -0.17838744 -1.0875731 1.7149339 -389.4257 0 1201200 -389.4257 -389.4257 -0.013926269 -0.0097483535 -0.013537365 -0.018493089 -389.4257 0 1201300 -389.4257 -389.4257 -0.0031285225 -0.013607862 -0.012915485 0.01713778 -389.4257 0 1201400 -389.4257 -389.4257 2.3186516e-05 -0.00026391846 -0.00010456216 0.00043804016 -389.4257 0 1201458 -389.4257 -389.4257 5.7060383e-05 4.4998391e-05 0.0001406842 -1.450144e-05 -389.4257 0 Loop time of 0.282414 on 1 procs for 506 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 = -389.425532044 -389.425697208 -389.425697208 Force two-norm initial, final = 0.265194 1.76701e-07 Force max component initial, final = 0.209061 1.67071e-07 Final line search alpha, max atom move = 1 1.67071e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23034 | 0.23034 | 0.23034 | 0.0 | 81.56 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 4.94 Comm | 0.0098519 | 0.0098519 | 0.0098519 | 0.0 | 3.49 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.13 Other | | 0.02784 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1201458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201458 -389.37901 -389.37901 3.6184145 -48.693449 -16.893297 76.44199 -389.37901 0 1201500 -389.37969 -389.37969 -1.4815777 -2.4839516 -0.76761205 -1.1931695 -389.37969 0 1201600 -389.37969 -389.37969 -0.13707751 -0.16417717 -0.52739984 0.28034449 -389.37969 0 1201700 -389.37969 -389.37969 -0.062689749 -0.089380503 0.015491681 -0.11418042 -389.37969 0 1201800 -389.37969 -389.37969 -0.03829935 -0.061578725 -0.0292628 -0.024056527 -389.37969 0 1201900 -389.37969 -389.37969 -0.00029895908 -0.00052143096 -0.00012994238 -0.00024550389 -389.37969 0 1202000 -389.37969 -389.37969 9.2703171e-06 0.00011774281 -0.0003694956 0.00027956374 -389.37969 0 1202100 -389.37969 -389.37969 1.0524139e-05 1.7962564e-05 1.2004064e-05 1.6057881e-06 -389.37969 0 1202200 -389.37969 -389.37969 1.0282859e-07 1.18071e-07 8.2676045e-08 1.0773872e-07 -389.37969 0 1202300 -389.37969 -389.37969 -7.645023e-09 -1.7887083e-08 -1.252129e-08 7.473304e-09 -389.37969 0 Loop time of 0.447716 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 = -389.379005941 -389.379686793 -389.379686793 Force two-norm initial, final = 0.153047 3.2441e-11 Force max component initial, final = 0.0907828 2.12452e-11 Final line search alpha, max atom move = 1 2.12452e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37948 | 0.37948 | 0.37948 | 0.0 | 84.76 Neigh | 0.0067685 | 0.0067685 | 0.0067685 | 0.0 | 1.51 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 3.35 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.14 Other | | 0.04578 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1202300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202300 -389.30257 -389.30257 170.93284 82.728991 34.22196 395.84756 -389.30257 0 1202400 -389.30559 -389.30559 -1.9265242 -0.98661315 -2.4412187 -2.3517407 -389.30559 0 1202500 -389.3056 -389.3056 -1.288103 -0.26979124 -1.2090945 -2.3854233 -389.3056 0 1202600 -389.3056 -389.3056 -0.22140054 -0.58463598 0.018870578 -0.098436224 -389.3056 0 1202700 -389.3056 -389.3056 0.10373239 0.17321826 0.016023406 0.12195551 -389.3056 0 1202800 -389.3056 -389.3056 -0.0081809409 -0.049575819 0.025357368 -0.00032437161 -389.3056 0 1202900 -389.3056 -389.3056 -0.012182905 -0.005460472 -0.01014437 -0.020943873 -389.3056 0 1203000 -389.3056 -389.3056 0.0036846509 -0.003162112 0.0097234979 0.0044925669 -389.3056 0 1203100 -389.3056 -389.3056 1.5064337e-06 -1.1738482e-05 1.3982101e-05 2.2756824e-06 -389.3056 0 1203200 -389.3056 -389.3056 -2.8577208e-08 -5.257015e-08 -2.5996019e-08 -7.1654546e-09 -389.3056 0 1203275 -389.3056 -389.3056 7.6875596e-09 1.8315081e-08 2.2329196e-08 -1.7581599e-08 -389.3056 0 Loop time of 0.530347 on 1 procs for 975 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 = -389.302570149 -389.305603843 -389.305603843 Force two-norm initial, final = 0.52618 4.12191e-11 Force max component initial, final = 0.470115 2.65233e-11 Final line search alpha, max atom move = 1 2.65233e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44032 | 0.44032 | 0.44032 | 0.0 | 83.03 Neigh | 0.017705 | 0.017705 | 0.017705 | 0.0 | 3.34 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 3.42 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.13 Other | | 0.0534 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1203275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203275 -389.20558 -389.20558 316.85753 205.09848 94.076069 651.39805 -389.20558 0 1203300 -389.2114 -389.2114 -6.4272129 9.7750869 11.285171 -40.341897 -389.2114 0 1203400 -389.21165 -389.21165 -12.061854 -16.63582 -7.4221498 -12.127592 -389.21165 0 1203500 -389.21167 -389.21167 -0.76539135 -1.3380994 -0.22912848 -0.72894614 -389.21167 0 1203600 -389.21167 -389.21167 -0.33093294 -0.7261498 -0.38109945 0.11445042 -389.21167 0 1203700 -389.21167 -389.21167 -0.06406774 0.10854475 -0.37674815 0.076000178 -389.21167 0 1203800 -389.21167 -389.21167 -0.063406257 -0.052419344 -0.13694922 -0.00085020367 -389.21167 0 1203900 -389.21167 -389.21167 -0.0015998443 0.011812835 -0.0014194879 -0.01519288 -389.21167 0 1204000 -389.21167 -389.21167 0.0014217494 -0.0062398176 -0.0070857113 0.017590777 -389.21167 0 1204100 -389.21167 -389.21167 -0.00012517707 -0.00012202233 -0.00012891694 -0.00012459194 -389.21167 0 1204200 -389.21167 -389.21167 6.6749409e-08 8.3707607e-08 7.71486e-08 3.939202e-08 -389.21167 0 1204277 -389.21167 -389.21167 3.4086898e-08 2.6915274e-08 3.5591504e-08 3.9753915e-08 -389.21167 0 Loop time of 0.554789 on 1 procs for 1002 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 = -389.20557852 -389.211669941 -389.211669941 Force two-norm initial, final = 0.869164 7.27025e-11 Force max component initial, final = 0.773789 4.7221e-11 Final line search alpha, max atom move = 1 4.7221e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45173 | 0.45173 | 0.45173 | 0.0 | 81.42 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 5.04 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 3.50 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05479 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 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 : 1204277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204277 -389.09624 -389.09624 312.35458 119.18199 55.401016 762.48073 -389.09624 0 1204300 -389.10322 -389.10322 -1.6091434 -5.5671118 -12.975257 13.714938 -389.10322 0 1204400 -389.10396 -389.10396 4.9786272 1.5446257 -4.6223771 18.013633 -389.10396 0 1204500 -389.10397 -389.10397 -0.66105438 -0.9667336 -0.58902559 -0.42740396 -389.10397 0 1204600 -389.10397 -389.10397 -0.1784658 -0.14864763 -0.2686898 -0.11805996 -389.10397 0 1204700 -389.10397 -389.10397 -0.056849196 -0.060634586 -0.047592664 -0.062320337 -389.10397 0 1204800 -389.10397 -389.10397 -0.0068083749 -0.0027790897 -0.036779249 0.019133214 -389.10397 0 1204900 -389.10397 -389.10397 0.0038003981 0.014664597 -0.0012402608 -0.0020231416 -389.10397 0 1205000 -389.10397 -389.10397 -0.0082510078 -0.0089605794 -0.0079944228 -0.007798021 -389.10397 0 1205100 -389.10397 -389.10397 -0.0016981627 -0.00086541169 -0.0024221488 -0.0018069277 -389.10397 0 1205200 -389.10397 -389.10397 -2.4455249e-07 1.2265285e-06 2.3726386e-07 -2.1974499e-06 -389.10397 0 1205300 -389.10397 -389.10397 -3.0483625e-09 -1.918956e-08 4.5396477e-09 5.5048249e-09 -389.10397 0 1205400 -389.10397 -389.10397 -1.1091758e-07 -1.8326118e-07 -5.4439915e-08 -9.5051651e-08 -389.10397 0 1205496 -389.10397 -389.10397 1.1428126e-09 -4.2841921e-10 3.1190315e-09 7.3782538e-10 -389.10397 0 Loop time of 0.674204 on 1 procs for 1219 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096238861 -389.103970177 -389.103970177 Force two-norm initial, final = 0.972877 4.62595e-12 Force max component initial, final = 0.906125 3.70811e-12 Final line search alpha, max atom move = 1 3.70811e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 81.78 Neigh | 0.030539 | 0.030539 | 0.030539 | 0.0 | 4.53 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 3.51 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.14 Other | | 0.06761 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 105 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 : 1205496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205496 -388.98025 -388.98025 407.21838 207.26226 127.66234 886.73052 -388.98025 0 1205500 -388.98256 -388.98256 -236.94325 -579.13756 -741.71247 610.0203 -388.98256 0 1205600 -388.99056 -388.99056 -32.684976 -37.765641 -21.264967 -39.024321 -388.99056 0 1205700 -388.99066 -388.99066 6.6703666 3.6629019 2.9157258 13.432472 -388.99066 0 1205800 -388.99067 -388.99067 1.1706813 0.66475677 1.1641073 1.6831799 -388.99067 0 1205900 -388.99067 -388.99067 0.0033054134 0.11435613 -0.0021680335 -0.10227186 -388.99067 0 1206000 -388.99067 -388.99067 0.0054204884 0.010580779 -0.039845283 0.045525969 -388.99067 0 1206100 -388.99067 -388.99067 0.00094148624 0.00075673286 0.00086613261 0.0012015933 -388.99067 0 1206200 -388.99067 -388.99067 7.4901121e-08 6.4306507e-07 -2.0346817e-06 1.61632e-06 -388.99067 0 1206300 -388.99067 -388.99067 -1.4062748e-08 1.0365496e-08 -4.6826506e-08 -5.7272332e-09 -388.99067 0 1206346 -388.99067 -388.99067 6.8467753e-09 3.3729725e-09 1.6492454e-08 6.7489949e-10 -388.99067 0 Loop time of 0.499822 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980250869 -388.990672731 -388.990672731 Force two-norm initial, final = 1.14647 2.13683e-11 Force max component initial, final = 1.05428 1.96207e-11 Final line search alpha, max atom move = 1 1.96207e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38481 | 0.38481 | 0.38481 | 0.0 | 76.99 Neigh | 0.048155 | 0.048155 | 0.048155 | 0.0 | 9.63 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 3.73 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.0475 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206346 -388.87285 -388.87285 500.17917 343.08551 216.18213 941.26988 -388.87285 0 1206400 -388.88395 -388.88395 -26.636682 -128.9741 79.834194 -30.770141 -388.88395 0 1206500 -388.88432 -388.88432 -4.3048948 -8.908452 -8.0260113 4.0197789 -388.88432 0 1206600 -388.88433 -388.88433 -1.1358064 -2.9722534 -1.1634904 0.72832454 -388.88433 0 1206700 -388.88433 -388.88433 -0.021299691 -0.043651698 -0.0097570551 -0.01049032 -388.88433 0 1206800 -388.88433 -388.88433 0.016587675 0.016356154 0.010037723 0.023369146 -388.88433 0 1206900 -388.88433 -388.88433 4.9721899e-05 0.00027860715 0.00034793788 -0.00047737933 -388.88433 0 1207000 -388.88433 -388.88433 3.0920029e-06 5.4880479e-07 1.4722526e-06 7.2549513e-06 -388.88433 0 1207100 -388.88433 -388.88433 1.684279e-08 3.4292782e-08 2.683282e-08 -1.0597233e-08 -388.88433 0 1207144 -388.88433 -388.88433 8.1534142e-09 2.3808134e-09 3.2866162e-08 -1.0786732e-08 -388.88433 0 Loop time of 0.441788 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872853023 -388.884326762 -388.884326762 Force two-norm initial, final = 1.2694 5.71718e-11 Force max component initial, final = 1.11996 3.9133e-11 Final line search alpha, max atom move = 1 3.9133e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35579 | 0.35579 | 0.35579 | 0.0 | 80.54 Neigh | 0.024783 | 0.024783 | 0.024783 | 0.0 | 5.61 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.14 Other | | 0.04447 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1207144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207144 -388.78246 -388.78246 453.46272 343.50962 181.28966 835.58887 -388.78246 0 1207200 -388.79238 -388.79238 -9.619148 -3.7135366 -16.946751 -8.1971564 -388.79238 0 1207300 -388.79302 -388.79302 -5.6646566 -8.8375282 -0.015850754 -8.1405908 -388.79302 0 1207400 -388.79304 -388.79304 -1.7076803 -1.5267844 -3.4159903 -0.1802662 -388.79304 0 1207500 -388.79305 -388.79305 1.7617077 1.3350368 1.4271869 2.5228993 -388.79305 0 1207600 -388.79305 -388.79305 -0.028449767 -0.032985 -0.025859955 -0.026504345 -388.79305 0 1207672 -388.79305 -388.79305 -0.0011920182 -0.0013234878 -0.0011369648 -0.0011156019 -388.79305 0 Loop time of 0.295891 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.782462414 -388.793045558 -388.793045558 Force two-norm initial, final = 1.14216 2.69689e-06 Force max component initial, final = 0.995067 1.57735e-06 Final line search alpha, max atom move = 1 1.57735e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2344 | 0.2344 | 0.2344 | 0.0 | 79.22 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 7.19 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.66 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.14 Other | | 0.02891 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1207672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207672 -388.81983 -388.81983 -89.727233 12.813 -127.75464 -154.24006 -388.81983 0 1207700 -388.82047 -388.82047 5.1539482 0.93731572 9.5018713 5.0226576 -388.82047 0 1207800 -388.82055 -388.82055 1.0318451 0.20921559 -0.14103422 3.0273539 -388.82055 0 1207900 -388.82055 -388.82055 0.64972332 0.89762543 0.99374946 0.057795061 -388.82055 0 1208000 -388.82055 -388.82055 -0.043394369 -0.042115626 -0.038938083 -0.0491294 -388.82055 0 1208011 -388.82055 -388.82055 0.011303354 0.010914782 0.013587153 0.0094081271 -388.82055 0 Loop time of 0.186558 on 1 procs for 339 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 = -388.819828429 -388.820547147 -388.820547147 Force two-norm initial, final = 0.251195 2.60572e-05 Force max component initial, final = 0.183833 1.61927e-05 Final line search alpha, max atom move = 1 1.61927e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15042 | 0.15042 | 0.15042 | 0.0 | 80.63 Neigh | 0.010349 | 0.010349 | 0.010349 | 0.0 | 5.55 Comm | 0.0066464 | 0.0066464 | 0.0066464 | 0.0 | 3.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.13 Other | | 0.01884 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1208011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208011 -388.73367 -388.73367 359.7086 273.57043 117.64073 687.91466 -388.73367 0 1208100 -388.74218 -388.74218 -15.452968 2.4094455 -15.105822 -33.662527 -388.74218 0 1208200 -388.74231 -388.74231 -0.73244651 4.9820644 -5.3398091 -1.8395948 -388.74231 0 1208300 -388.74231 -388.74231 -0.5017777 -0.58601198 -0.20990675 -0.70941437 -388.74231 0 1208400 -388.74231 -388.74231 0.026104336 -0.079846967 0.35428362 -0.19612365 -388.74231 0 1208500 -388.74231 -388.74231 -0.00050412427 0.093795046 -0.13716774 0.041860321 -388.74231 0 1208600 -388.74231 -388.74231 -0.1080989 -0.12216579 -0.096404384 -0.10572652 -388.74231 0 1208700 -388.74231 -388.74231 -0.00026004159 0.0015907094 -0.002265904 -0.00010493011 -388.74231 0 1208800 -388.74231 -388.74231 4.4769127e-06 8.4548931e-06 6.6406006e-06 -1.6647554e-06 -388.74231 0 1208900 -388.74231 -388.74231 -1.4533554e-10 2.9861933e-09 -4.7748326e-10 -2.9447167e-09 -388.74231 0 1209000 -388.74231 -388.74231 3.5283794e-09 4.1430825e-09 3.7089552e-09 2.7331006e-09 -388.74231 0 1209054 -388.74231 -388.74231 2.1978622e-09 3.8843066e-09 4.0437474e-09 -1.3344675e-09 -388.74231 0 Loop time of 0.564827 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733672773 -388.74231039 -388.74231039 Force two-norm initial, final = 0.931207 6.94395e-12 Force max component initial, final = 0.819726 4.8229e-12 Final line search alpha, max atom move = 1 4.8229e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46569 | 0.46569 | 0.46569 | 0.0 | 82.45 Neigh | 0.021536 | 0.021536 | 0.021536 | 0.0 | 3.81 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.13 Other | | 0.05707 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1209054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209054 -388.67328 -388.67328 297.4345 254.9346 80.630799 556.73809 -388.67328 0 1209100 -388.68081 -388.68081 -29.498356 -134.50005 3.7163274 42.288654 -388.68081 0 1209200 -388.68192 -388.68192 28.647197 19.569147 40.632435 25.740011 -388.68192 0 1209300 -388.68193 -388.68193 2.2350027 2.7028535 1.6655219 2.3366326 -388.68193 0 1209400 -388.68193 -388.68193 -0.6780338 -0.40464607 -0.98790125 -0.64155408 -388.68193 0 1209500 -388.68193 -388.68193 0.00081130805 -0.0070102757 -0.0021721152 0.011616315 -388.68193 0 1209600 -388.68193 -388.68193 -0.0014480398 0.024674894 -0.039979478 0.010960465 -388.68193 0 1209700 -388.68193 -388.68193 -0.0012761232 0.04723374 -0.033393871 -0.017668239 -388.68193 0 1209800 -388.68193 -388.68193 0.00017034883 8.7474878e-05 0.0014895316 -0.00106596 -388.68193 0 1209900 -388.68193 -388.68193 7.8459803e-06 7.9707244e-06 8.1009187e-06 7.4662979e-06 -388.68193 0 1210000 -388.68193 -388.68193 -5.8075924e-07 -5.2310325e-07 -5.477231e-07 -6.7145136e-07 -388.68193 0 1210063 -388.68193 -388.68193 -7.1605283e-08 -5.5488031e-08 -8.0418077e-08 -7.8909741e-08 -388.68193 0 Loop time of 0.551446 on 1 procs for 1009 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67327995 -388.681929166 -388.681929166 Force two-norm initial, final = 0.76845 1.50025e-10 Force max component initial, final = 0.663951 9.60194e-11 Final line search alpha, max atom move = 1 9.60194e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45001 | 0.45001 | 0.45001 | 0.0 | 81.61 Neigh | 0.026013 | 0.026013 | 0.026013 | 0.0 | 4.72 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 3.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.12 Other | | 0.05521 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1210063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210063 -388.6345 -388.6345 175.66576 212.34724 -3.1858107 317.83584 -388.6345 0 1210100 -388.63882 -388.63882 9.5820696 51.380051 14.928701 -37.562544 -388.63882 0 1210200 -388.63984 -388.63984 21.547002 30.042064 13.370632 21.228309 -388.63984 0 1210300 -388.63988 -388.63988 -3.1990978 -1.4651115 -2.8528186 -5.2793632 -388.63988 0 1210400 -388.63988 -388.63988 -1.163496 -0.85712835 -2.1562678 -0.47709171 -388.63988 0 1210500 -388.63988 -388.63988 -0.20595396 -0.22402678 -0.20666881 -0.18716628 -388.63988 0 1210600 -388.63988 -388.63988 0.011568672 0.012456771 0.012726308 0.0095229369 -388.63988 0 1210700 -388.63988 -388.63988 1.2408108e-05 -0.0046342449 0.00092839276 0.0037430765 -388.63988 0 1210800 -388.63988 -388.63988 1.6598959e-05 -6.9160774e-05 0.00012943965 -1.0481995e-05 -388.63988 0 1210830 -388.63988 -388.63988 4.2594704e-05 -2.2539886e-05 -5.7601553e-08 0.0001503816 -388.63988 0 Loop time of 0.436741 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634495686 -388.639881912 -388.639881912 Force two-norm initial, final = 0.481623 1.8209e-07 Force max component initial, final = 0.379423 1.79504e-07 Final line search alpha, max atom move = 1 1.79504e-07 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34318 | 0.34318 | 0.34318 | 0.0 | 78.58 Neigh | 0.03467 | 0.03467 | 0.03467 | 0.0 | 7.94 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.67 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.04222 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210830 -388.60979 -388.60979 210.27609 295.73873 -44.269856 379.3594 -388.60979 0 1210900 -388.6142 -388.6142 -14.72139 -15.821981 -25.967858 -2.3743318 -388.6142 0 1211000 -388.61444 -388.61444 0.48922503 1.0957925 0.20916974 0.16271286 -388.61444 0 1211100 -388.61444 -388.61444 -0.49229705 -0.3625281 -0.11791516 -0.9964479 -388.61444 0 1211200 -388.61444 -388.61444 -0.44844347 -0.4781917 -0.44885541 -0.41828329 -388.61444 0 1211300 -388.61444 -388.61444 -0.41354517 -0.81287139 -0.053341895 -0.37442223 -388.61444 0 1211400 -388.61444 -388.61444 -0.066873792 -0.059315605 -0.048990196 -0.092315574 -388.61444 0 1211500 -388.61444 -388.61444 -0.19722495 0.098721256 -0.36072094 -0.32967518 -388.61444 0 1211600 -388.61444 -388.61444 0.00096470961 0.021779235 -0.00053089629 -0.01835421 -388.61444 0 1211700 -388.61444 -388.61444 0.011425445 0.0083004947 0.015508275 0.010467565 -388.61444 0 1211800 -388.61444 -388.61444 0.0012100697 -0.00077276302 0.0032902291 0.001112743 -388.61444 0 1211900 -388.61444 -388.61444 1.9380106e-05 -0.00033547939 -5.1397624e-05 0.00044501733 -388.61444 0 1212000 -388.61444 -388.61444 1.1052495e-07 1.0319303e-07 1.2090924e-07 1.0747258e-07 -388.61444 0 1212088 -388.61444 -388.61444 1.1076351e-09 2.7751115e-09 4.3479702e-10 1.1299685e-10 -388.61444 0 Loop time of 0.670816 on 1 procs for 1258 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609786274 -388.614441953 -388.614441953 Force two-norm initial, final = 0.591771 1.03417e-11 Force max component initial, final = 0.453199 3.317e-12 Final line search alpha, max atom move = 1 3.317e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55876 | 0.55876 | 0.55876 | 0.0 | 83.30 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.83 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 3.45 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.14 Other | | 0.06894 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 1212088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212088 -388.60393 -388.60393 209.67055 302.31388 -30.07832 356.7761 -388.60393 0 1212100 -388.60586 -388.60586 -2.5040005 -0.71202681 -3.6963421 -3.1036325 -388.60586 0 1212200 -388.60886 -388.60886 -114.15421 -101.37011 -145.09973 -95.992767 -388.60886 0 1212300 -388.61058 -388.61058 -2.8960713 -5.3004577 -1.0827554 -2.3050007 -388.61058 0 1212400 -388.61062 -388.61062 -0.32744686 -4.1982096 1.5741296 1.6417394 -388.61062 0 1212500 -388.61062 -388.61062 -0.45456811 -0.29095998 -0.17122405 -0.9015203 -388.61062 0 1212600 -388.61062 -388.61062 0.018685924 0.029721918 -0.089682804 0.11601866 -388.61062 0 1212700 -388.61062 -388.61062 0.050902401 -0.015393215 0.087992012 0.080108404 -388.61062 0 1212800 -388.61062 -388.61062 0.01358585 -0.028982118 0.094041735 -0.024302065 -388.61062 0 1212900 -388.61062 -388.61062 0.0048116754 0.0061336284 0.004951537 0.0033498609 -388.61062 0 1213000 -388.61062 -388.61062 0.000117591 0.00011201887 0.00012140156 0.00011935256 -388.61062 0 1213100 -388.61062 -388.61062 1.377679e-06 3.3589846e-08 1.0062933e-05 -5.9634858e-06 -388.61062 0 1213200 -388.61062 -388.61062 3.0927364e-08 5.5122474e-07 -2.2256962e-07 -2.3587302e-07 -388.61062 0 1213258 -388.61062 -388.61062 3.5724848e-08 -2.8322404e-08 1.1118376e-07 2.4313182e-08 -388.61062 0 Loop time of 0.663212 on 1 procs for 1170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603929525 -388.610624031 -388.610624031 Force two-norm initial, final = 0.569167 1.41683e-10 Force max component initial, final = 0.426565 1.33328e-10 Final line search alpha, max atom move = 1 1.33328e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51826 | 0.51826 | 0.51826 | 0.0 | 78.14 Neigh | 0.054255 | 0.054255 | 0.054255 | 0.0 | 8.18 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 3.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.13 Other | | 0.0651 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213258 -388.61343 -388.61343 -14.029449 40.983443 -21.572576 -61.499215 -388.61343 0 1213300 -388.61346 -388.61346 -0.42027583 -0.0068291911 -3.6318154 2.3778171 -388.61346 0 1213400 -388.61347 -388.61347 0.080541452 0.046344107 0.10876574 0.086514508 -388.61347 0 1213500 -388.61347 -388.61347 0.12185963 0.16235001 0.055679377 0.14754952 -388.61347 0 1213600 -388.61347 -388.61347 0.044273963 -0.032329061 0.11507376 0.050077192 -388.61347 0 1213700 -388.61347 -388.61347 0.00049863594 0.01056303 0.043190821 -0.052257943 -388.61347 0 1213800 -388.61347 -388.61347 0.0062185868 0.019253165 -0.022498488 0.021901083 -388.61347 0 1213846 -388.61347 -388.61347 0.020989247 0.012246681 0.016808125 0.033912934 -388.61347 0 Loop time of 0.311037 on 1 procs for 588 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 = -388.613429717 -388.613473836 -388.613473836 Force two-norm initial, final = 0.0935566 5.02927e-05 Force max component initial, final = 0.0737144 4.06513e-05 Final line search alpha, max atom move = 1 4.06513e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26127 | 0.26127 | 0.26127 | 0.0 | 84.00 Neigh | 0.0059676 | 0.0059676 | 0.0059676 | 0.0 | 1.92 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.47 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.14 Other | | 0.03249 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14094 ave 14094 max 14094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14094 Ave neighs/atom = 121.5 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 : 1213846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213846 -388.61402 -388.61402 -48.147398 -7.1986617 -1.6500052 -135.59353 -388.61402 0 1213900 -388.61433 -388.61433 -9.2549039 8.516973 -14.222205 -22.05948 -388.61433 0 1214000 -388.61452 -388.61452 -8.7393476 4.3772918 -32.645753 2.050419 -388.61452 0 1214100 -388.61453 -388.61453 -1.1326857 -0.76053522 -1.2128576 -1.4246644 -388.61453 0 1214200 -388.61453 -388.61453 -0.010545688 0.0018455476 -0.021075576 -0.012407035 -388.61453 0 1214300 -388.61453 -388.61453 -0.001763946 -0.0018885021 -0.0019202677 -0.0014830681 -388.61453 0 1214377 -388.61453 -388.61453 0.0011816479 0.0014046774 0.0012744733 0.00086579306 -388.61453 0 Loop time of 0.307568 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614019621 -388.614525407 -388.614525407 Force two-norm initial, final = 0.163573 2.50098e-06 Force max component initial, final = 0.162507 1.68264e-06 Final line search alpha, max atom move = 1 1.68264e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24474 | 0.24474 | 0.24474 | 0.0 | 79.57 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 7.09 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 3.58 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.11 Other | | 0.0296 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 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 : 1214377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214377 -388.61435 -388.61435 -77.761115 -54.505057 20.533436 -199.31172 -388.61435 0 1214400 -388.61499 -388.61499 61.607524 61.811816 51.342537 71.668219 -388.61499 0 1214500 -388.61553 -388.61553 6.3415243 6.1644077 8.8067107 4.0534544 -388.61553 0 1214600 -388.61553 -388.61553 2.9765251 0.69591775 3.2306425 5.0030151 -388.61553 0 1214700 -388.61554 -388.61554 2.4736723 4.5125778 2.1880758 0.72036342 -388.61554 0 1214800 -388.61555 -388.61555 -0.67825655 -0.76765457 -0.57858143 -0.68853366 -388.61555 0 1214900 -388.61555 -388.61555 -0.30067197 -0.550405 0.21249646 -0.56410736 -388.61555 0 1215000 -388.61555 -388.61555 -0.19770288 -0.331779 -0.21661913 -0.04471051 -388.61555 0 1215100 -388.61555 -388.61555 0.54951131 0.77381972 0.42905136 0.44566284 -388.61555 0 1215170 -388.61555 -388.61555 -0.0013510822 0.01117039 0.016081282 -0.031304919 -388.61555 0 Loop time of 0.452706 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614353378 -388.61554799 -388.61554799 Force two-norm initial, final = 0.251897 4.68098e-05 Force max component initial, final = 0.238769 3.75056e-05 Final line search alpha, max atom move = 1 3.75056e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36175 | 0.36175 | 0.36175 | 0.0 | 79.91 Neigh | 0.030833 | 0.030833 | 0.030833 | 0.0 | 6.81 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 3.53 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.13 Other | | 0.04346 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14110 ave 14110 max 14110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14110 Ave neighs/atom = 121.638 Neighbor list builds = 107 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 : 1215170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215170 -388.61748 -388.61748 -204.2536 -236.01445 -28.226988 -348.51936 -388.61748 0 1215200 -388.62026 -388.62026 20.834432 27.259012 20.136751 15.107532 -388.62026 0 1215300 -388.62103 -388.62103 -4.2936579 -6.0270115 -10.036399 3.1824367 -388.62103 0 1215400 -388.62104 -388.62104 -1.9322703 -4.1319541 -1.0340987 -0.63075802 -388.62104 0 1215500 -388.62104 -388.62104 -0.75699618 -1.6853504 0.25935508 -0.84499323 -388.62104 0 1215600 -388.62104 -388.62104 -0.2170275 -0.25670284 -0.14644321 -0.24793644 -388.62104 0 1215700 -388.62104 -388.62104 -0.30303657 -0.34139469 -0.30882464 -0.25889039 -388.62104 0 1215800 -388.62104 -388.62104 -0.00016126187 0.0011864826 -0.0021775774 0.00050730915 -388.62104 0 1215900 -388.62104 -388.62104 -2.8229687e-06 0.00013954798 -6.0750874e-05 -8.7266016e-05 -388.62104 0 1215984 -388.62104 -388.62104 8.8094994e-06 1.2547758e-05 1.5379356e-05 -1.4986158e-06 -388.62104 0 Loop time of 0.469274 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617479971 -388.621044062 -388.621044062 Force two-norm initial, final = 0.513235 2.3895e-08 Force max component initial, final = 0.417291 1.83959e-08 Final line search alpha, max atom move = 1 1.83959e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37246 | 0.37246 | 0.37246 | 0.0 | 79.37 Neigh | 0.034782 | 0.034782 | 0.034782 | 0.0 | 7.41 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 3.56 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.13 Other | | 0.04461 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215984 -388.6361 -388.6361 -322.27821 -400.01914 -70.101972 -496.71351 -388.6361 0 1216000 -388.64064 -388.64064 -34.371039 -185.47083 50.38344 31.974275 -388.64064 0 1216100 -388.64451 -388.64451 -16.817404 20.322324 -74.311681 3.5371448 -388.64451 0 1216200 -388.64481 -388.64481 1.4270385 0.85159376 3.0699562 0.35956568 -388.64481 0 1216300 -388.64482 -388.64482 -0.055189462 0.20462604 0.032308428 -0.40250285 -388.64482 0 1216400 -388.64482 -388.64482 -0.049888404 -0.28482473 0.17387616 -0.038716634 -388.64482 0 1216500 -388.64482 -388.64482 -0.035466897 -0.0026502488 -0.094388623 -0.0093618192 -388.64482 0 1216600 -388.64482 -388.64482 0.12427813 0.087502397 0.17521794 0.11011406 -388.64482 0 1216700 -388.64482 -388.64482 0.001574849 -0.0011169203 0.00047176803 0.0053696993 -388.64482 0 1216800 -388.64482 -388.64482 -7.021026e-06 -0.00055792709 6.9174862e-06 0.00052994653 -388.64482 0 1216900 -388.64482 -388.64482 5.0015881e-06 -1.9619787e-06 1.0572313e-05 6.3944305e-06 -388.64482 0 1217000 -388.64482 -388.64482 1.2113761e-08 1.8313355e-08 1.1056721e-08 6.9712061e-09 -388.64482 0 1217100 -388.64482 -388.64482 -2.8853945e-08 -2.8950181e-08 -4.2987586e-08 -1.4624068e-08 -388.64482 0 1217136 -388.64482 -388.64482 -4.5018009e-09 -3.0848819e-09 -3.0108095e-09 -7.4097112e-09 -388.64482 0 Loop time of 0.632494 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63609886 -388.644819813 -388.644819813 Force two-norm initial, final = 0.781266 1.07685e-11 Force max component initial, final = 0.59426 8.86624e-12 Final line search alpha, max atom move = 1 8.86624e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52236 | 0.52236 | 0.52236 | 0.0 | 82.59 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 3.92 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.06279 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 87 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 : 1217136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217136 -388.68168 -388.68168 -294.99254 -262.79074 -88.965307 -533.22157 -388.68168 0 1217200 -388.69017 -388.69017 -31.574618 -41.667948 -30.849422 -22.206484 -388.69017 0 1217300 -388.69134 -388.69134 17.29254 2.6467661 -1.4323243 50.663178 -388.69134 0 1217400 -388.69138 -388.69138 -0.46229469 -1.7323287 0.086437892 0.25900675 -388.69138 0 1217500 -388.69138 -388.69138 -0.080267625 -0.078671842 -0.083483577 -0.078647455 -388.69138 0 1217600 -388.69138 -388.69138 0.027380966 0.023458015 0.020273606 0.038411277 -388.69138 0 1217700 -388.69138 -388.69138 0.0016682305 0.013190357 -0.014248446 0.0060627805 -388.69138 0 1217800 -388.69138 -388.69138 0.0018872578 0.0023800351 0.00083733147 0.0024444069 -388.69138 0 1217900 -388.69138 -388.69138 -2.4853639e-07 -8.7501768e-07 -6.1847286e-07 7.4788136e-07 -388.69138 0 1218000 -388.69138 -388.69138 -2.692969e-10 -6.8296555e-10 2.6076116e-09 -2.7325367e-09 -388.69138 0 1218018 -388.69138 -388.69138 1.1605921e-09 3.7985202e-09 9.0275913e-10 -1.2195028e-09 -388.69138 0 Loop time of 0.529194 on 1 procs for 882 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 = -388.681684676 -388.691382246 -388.691382246 Force two-norm initial, final = 0.738266 5.70832e-12 Force max component initial, final = 0.637096 4.53249e-12 Final line search alpha, max atom move = 1 4.53249e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40136 | 0.40136 | 0.40136 | 0.0 | 75.84 Neigh | 0.058804 | 0.058804 | 0.058804 | 0.0 | 11.11 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.74 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.0485 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 206 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218018 -388.75003 -388.75003 -250.6753 -234.69333 -116.97025 -400.36233 -388.75003 0 1218100 -388.75768 -388.75768 -6.5013061 -25.632855 -2.8727081 9.0016448 -388.75768 0 1218200 -388.75813 -388.75813 -1.0329529 1.2082572 1.5863928 -5.8935086 -388.75813 0 1218300 -388.75814 -388.75814 -0.16491608 0.12782338 -0.49681554 -0.12575608 -388.75814 0 1218400 -388.75814 -388.75814 0.0087448773 0.012953887 0.019832127 -0.0065513818 -388.75814 0 1218500 -388.75814 -388.75814 0.016751938 0.053240605 -0.036945774 0.033960984 -388.75814 0 1218600 -388.75814 -388.75814 0.047615655 0.0019591686 0.10529965 0.035588142 -388.75814 0 1218700 -388.75814 -388.75814 0.046597952 0.10650556 -0.064821634 0.098109936 -388.75814 0 1218800 -388.75814 -388.75814 -0.030647317 -0.032092445 -0.032650997 -0.027198509 -388.75814 0 1218861 -388.75814 -388.75814 0.024329801 0.044339284 0.0059438426 0.022706277 -388.75814 0 Loop time of 0.489421 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 = -388.750025556 -388.7581416 -388.7581416 Force two-norm initial, final = 0.602677 9.88805e-05 Force max component initial, final = 0.477759 5.2865e-05 Final line search alpha, max atom move = 1 5.2865e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38631 | 0.38631 | 0.38631 | 0.0 | 78.93 Neigh | 0.038774 | 0.038774 | 0.038774 | 0.0 | 7.92 Comm | 0.017455 | 0.017455 | 0.017455 | 0.0 | 3.57 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04619 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 135 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 : 1218861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218861 -388.83335 -388.83335 -286.95717 -242.36391 -127.54822 -490.95937 -388.83335 0 1218900 -388.84011 -388.84011 139.07667 152.97882 128.45213 135.79907 -388.84011 0 1219000 -388.84072 -388.84072 23.84661 10.459122 28.243793 32.836916 -388.84072 0 1219100 -388.84074 -388.84074 5.2502904 2.5715564 6.6588471 6.5204677 -388.84074 0 1219200 -388.84075 -388.84075 -1.2500594 0.2675099 -0.47745661 -3.5402313 -388.84075 0 1219300 -388.84075 -388.84075 -0.015967124 -0.19881621 0.05153012 0.099384722 -388.84075 0 1219400 -388.84075 -388.84075 0.0034567469 0.003248345 0.0033144943 0.0038074014 -388.84075 0 1219500 -388.84075 -388.84075 -0.0010085013 -0.00057664537 -0.0002838426 -0.002165016 -388.84075 0 1219556 -388.84075 -388.84075 2.2242254e-05 -4.3663066e-05 0.00016406489 -5.3675061e-05 -388.84075 0 Loop time of 0.399593 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833345734 -388.84074725 -388.84074725 Force two-norm initial, final = 0.706655 2.18302e-07 Force max component initial, final = 0.585353 1.95459e-07 Final line search alpha, max atom move = 1 1.95459e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32009 | 0.32009 | 0.32009 | 0.0 | 80.10 Neigh | 0.025695 | 0.025695 | 0.025695 | 0.0 | 6.43 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.57 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.03891 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219556 -388.9282 -388.9282 -371.76529 -352.9622 -165.46049 -596.87318 -388.9282 0 1219600 -388.93712 -388.93712 -34.044944 47.611948 -64.135896 -85.610883 -388.93712 0 1219700 -388.93824 -388.93824 -27.053705 -17.901635 -22.001732 -41.257749 -388.93824 0 1219800 -388.93827 -388.93827 -0.16493118 -0.15696359 -0.31485034 -0.022979601 -388.93827 0 1219900 -388.93827 -388.93827 1.2246627 1.8704138 2.3991327 -0.59555837 -388.93827 0 1220000 -388.93827 -388.93827 0.083029513 0.046346875 0.12086676 0.081874908 -388.93827 0 1220100 -388.93827 -388.93827 0.019881828 0.023145241 0.01787982 0.018620425 -388.93827 0 1220200 -388.93827 -388.93827 0.0036896785 0.0082964951 -0.0003663775 0.0031389179 -388.93827 0 1220300 -388.93827 -388.93827 -1.5369339e-05 0.00074420368 -0.001681754 0.00089144231 -388.93827 0 1220400 -388.93827 -388.93827 -0.00018140732 -0.00017676071 -0.00038486194 1.7400678e-05 -388.93827 0 1220500 -388.93827 -388.93827 -4.9524899e-08 2.1525139e-07 3.4932047e-07 -7.1314655e-07 -388.93827 0 1220600 -388.93827 -388.93827 2.2476454e-10 -3.1329696e-08 -6.0436893e-10 3.2608358e-08 -388.93827 0 1220700 -388.93827 -388.93827 1.1083358e-08 6.9935992e-09 1.0656488e-08 1.5599986e-08 -388.93827 0 1220758 -388.93827 -388.93827 -2.4472864e-08 -3.0404098e-08 -2.6708107e-08 -1.6306389e-08 -388.93827 0 Loop time of 0.683279 on 1 procs for 1202 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928200779 -388.938273829 -388.938273829 Force two-norm initial, final = 0.889651 5.20372e-11 Force max component initial, final = 0.71112 3.61922e-11 Final line search alpha, max atom move = 1 3.61922e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55454 | 0.55454 | 0.55454 | 0.0 | 81.16 Neigh | 0.037189 | 0.037189 | 0.037189 | 0.0 | 5.44 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 3.49 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.0668 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220758 -389.04483 -389.04483 -471.24458 -317.50606 -183.1425 -913.08516 -389.04483 0 1220800 -389.05733 -389.05733 -62.953947 18.678304 -107.4476 -100.09255 -389.05733 0 1220900 -389.05808 -389.05808 -8.1810481 -5.5247956 -4.6963458 -14.322003 -389.05808 0 1221000 -389.05822 -389.05822 -2.7139726 -4.2068058 -1.9044346 -2.0306774 -389.05822 0 1221100 -389.05822 -389.05822 -0.25750231 -0.02924343 -0.5912971 -0.15196641 -389.05822 0 1221200 -389.05822 -389.05822 -0.00044504749 -0.046100732 0.015728663 0.029036926 -389.05822 0 1221300 -389.05822 -389.05822 0.0017053354 0.0011045221 0.0015517582 0.0024597258 -389.05822 0 1221400 -389.05822 -389.05822 -2.2883032e-06 3.0966457e-06 4.6222371e-06 -1.4583793e-05 -389.05822 0 1221500 -389.05822 -389.05822 -5.7156037e-07 -4.8430749e-07 -7.279071e-07 -5.0246651e-07 -389.05822 0 1221535 -389.05822 -389.05822 6.1732932e-08 6.253207e-08 6.3989838e-08 5.8676889e-08 -389.05822 0 Loop time of 0.469167 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044829192 -389.058217891 -389.058217891 Force two-norm initial, final = 1.21215 1.43029e-10 Force max component initial, final = 1.08679 7.60878e-11 Final line search alpha, max atom move = 1 7.60878e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36273 | 0.36273 | 0.36273 | 0.0 | 77.31 Neigh | 0.045238 | 0.045238 | 0.045238 | 0.0 | 9.64 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 3.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04346 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 154 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221535 -389.17555 -389.17555 -355.35215 -148.44525 -126.64149 -790.9697 -389.17555 0 1221600 -389.18458 -389.18458 25.916612 26.876045 33.939864 16.933925 -389.18458 0 1221700 -389.18484 -389.18484 0.53956309 1.0375111 -2.1387372 2.7199154 -389.18484 0 1221800 -389.18485 -389.18485 -0.096800652 -0.37596258 0.066998077 0.018562552 -389.18485 0 1221900 -389.18485 -389.18485 0.00033844253 0.035854445 -0.028888965 -0.0059501529 -389.18485 0 1222000 -389.18485 -389.18485 -0.11525864 -0.20430657 -0.011660063 -0.12980929 -389.18485 0 1222100 -389.18485 -389.18485 -0.012378216 -0.032324056 -0.055175708 0.050365115 -389.18485 0 1222200 -389.18485 -389.18485 -0.021586556 0.0017584295 -0.022794943 -0.043723154 -389.18485 0 1222300 -389.18485 -389.18485 -7.3848629e-05 -0.00066766138 -0.00024859252 0.00069470802 -389.18485 0 1222400 -389.18485 -389.18485 -3.3741173e-05 8.2315398e-05 -0.00015909583 -2.4443084e-05 -389.18485 0 1222500 -389.18485 -389.18485 -3.1048321e-08 -4.6482343e-08 -4.65654e-08 -9.7219288e-11 -389.18485 0 1222600 -389.18485 -389.18485 1.5182077e-08 1.3520208e-08 1.697979e-08 1.5046235e-08 -389.18485 0 1222639 -389.18485 -389.18485 -1.2461553e-08 -6.2637249e-09 1.0153256e-08 -4.1274189e-08 -389.18485 0 Loop time of 0.63282 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175554822 -389.184848474 -389.184848474 Force two-norm initial, final = 1.01549 5.16942e-11 Force max component initial, final = 0.940531 4.90873e-11 Final line search alpha, max atom move = 1 4.90873e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51572 | 0.51572 | 0.51572 | 0.0 | 81.49 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 5.21 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 3.45 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.13 Other | | 0.06139 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14414 ave 14414 max 14414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14414 Ave neighs/atom = 124.259 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222639 -389.29678 -389.29678 -259.77768 -65.043061 -71.855932 -642.43405 -389.29678 0 1222700 -389.30338 -389.30338 -6.02115 -14.67322 0.36210448 -3.752334 -389.30338 0 1222800 -389.30355 -389.30355 -0.61134881 -1.5982364 0.60979364 -0.84560362 -389.30355 0 1222900 -389.30356 -389.30356 0.82776993 0.71900837 1.216021 0.54828042 -389.30356 0 1223000 -389.30356 -389.30356 3.3073652 2.7044295 4.205939 3.0117272 -389.30356 0 1223100 -389.30356 -389.30356 0.15290088 0.18796919 0.21142183 0.059311614 -389.30356 0 1223200 -389.30356 -389.30356 0.37178127 0.46724059 0.51161447 0.13648876 -389.30356 0 1223300 -389.30356 -389.30356 0.0054059792 -0.0011504889 0.010427709 0.0069407176 -389.30356 0 1223400 -389.30356 -389.30356 -0.0059858438 -0.0055849549 -0.0062013956 -0.0061711807 -389.30356 0 1223477 -389.30356 -389.30356 4.3246024e-05 1.2712843e-05 -4.0570924e-05 0.00015759615 -389.30356 0 Loop time of 0.477666 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296776375 -389.303557354 -389.303557354 Force two-norm initial, final = 0.820784 5.95571e-07 Force max component initial, final = 0.76345 1.87322e-07 Final line search alpha, max atom move = 1 1.87322e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39029 | 0.39029 | 0.39029 | 0.0 | 81.71 Neigh | 0.024586 | 0.024586 | 0.024586 | 0.0 | 5.15 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.42 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.13 Other | | 0.04577 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1223477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223477 -389.40118 -389.40118 -238.92781 -95.09755 -95.403188 -526.28269 -389.40118 0 1223500 -389.40584 -389.40584 7.5465956 21.140499 33.737834 -32.238547 -389.40584 0 1223600 -389.40631 -389.40631 -2.2650207 -2.4533109 -2.1819474 -2.1598038 -389.40631 0 1223700 -389.40632 -389.40632 2.8529545 2.5859562 3.2851542 2.6877532 -389.40632 0 1223800 -389.40632 -389.40632 0.19395352 0.28004205 0.10888295 0.19293554 -389.40632 0 1223900 -389.40632 -389.40632 -0.087021255 -0.11060929 -0.081351818 -0.069102657 -389.40632 0 1224000 -389.40632 -389.40632 1.2582416e-05 -7.1207117e-06 -3.8140053e-05 8.3008012e-05 -389.40632 0 1224100 -389.40632 -389.40632 5.874189e-05 5.9895996e-05 4.1162264e-05 7.5167408e-05 -389.40632 0 1224200 -389.40632 -389.40632 2.2632086e-07 -1.5793268e-07 3.4817322e-06 -2.6448369e-06 -389.40632 0 1224300 -389.40632 -389.40632 2.3954134e-09 -2.817099e-09 3.8129408e-09 6.1903984e-09 -389.40632 0 1224400 -389.40632 -389.40632 1.2745979e-08 1.6274093e-08 2.2403087e-08 -4.3924402e-10 -389.40632 0 1224435 -389.40632 -389.40632 -2.3778627e-11 2.7767524e-09 5.6261102e-10 -3.4106993e-09 -389.40632 0 Loop time of 0.543175 on 1 procs for 958 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 = -389.401179804 -389.406317323 -389.406317323 Force two-norm initial, final = 0.690198 8.93567e-12 Force max component initial, final = 0.625158 4.05196e-12 Final line search alpha, max atom move = 1 4.05196e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44702 | 0.44702 | 0.44702 | 0.0 | 82.30 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 4.53 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 3.38 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.13 Other | | 0.05237 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224435 -389.48521 -389.48521 -131.36422 -0.32039389 -66.743 -327.02928 -389.48521 0 1224500 -389.48776 -389.48776 1.547237 -0.13596372 3.2701756 1.5074991 -389.48776 0 1224600 -389.48779 -389.48779 -1.3289222 -0.68218238 -2.6393041 -0.66528019 -389.48779 0 1224700 -389.4878 -389.4878 -1.3123365 -3.5287363 -0.62473722 0.21646385 -389.4878 0 1224800 -389.4878 -389.4878 -0.22341535 -0.33788886 0.24677395 -0.57913115 -389.4878 0 1224900 -389.4878 -389.4878 -0.0020637069 -0.0055033402 0.0033721313 -0.0040599119 -389.4878 0 1225000 -389.4878 -389.4878 -4.6724799e-06 0.00023970409 -0.00032928295 7.5561426e-05 -389.4878 0 1225100 -389.4878 -389.4878 -0.00010958888 -0.00010169291 -0.00012072626 -0.00010634748 -389.4878 0 1225200 -389.4878 -389.4878 9.2795532e-08 1.0861651e-07 1.0119518e-07 6.8574901e-08 -389.4878 0 1225300 -389.4878 -389.4878 -8.3182937e-09 -1.0676218e-08 -4.3139705e-09 -9.9646925e-09 -389.4878 0 1225350 -389.4878 -389.4878 5.567265e-10 9.2368139e-10 -6.5893887e-10 1.405437e-09 -389.4878 0 Loop time of 0.511184 on 1 procs for 915 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 = -389.485213865 -389.487796729 -389.487796729 Force two-norm initial, final = 0.435032 3.70023e-12 Force max component initial, final = 0.388317 1.66905e-12 Final line search alpha, max atom move = 1 1.66905e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42752 | 0.42752 | 0.42752 | 0.0 | 83.63 Neigh | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.13 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.14 Other | | 0.04993 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1225350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225350 -389.53882 -389.53882 -54.413624 78.394767 -1.5151947 -240.12044 -389.53882 0 1225400 -389.53973 -389.53973 3.1494717 2.0265504 1.4321958 5.989669 -389.53973 0 1225500 -389.53977 -389.53977 0.93729597 0.57994219 0.99770357 1.2342421 -389.53977 0 1225600 -389.53977 -389.53977 0.5541062 0.564059 0.43167165 0.66658796 -389.53977 0 1225700 -389.53977 -389.53977 0.049070899 0.019939792 0.070684955 0.056587948 -389.53977 0 1225800 -389.53977 -389.53977 0.038552131 0.03110666 0.048459438 0.036090293 -389.53977 0 1225900 -389.53977 -389.53977 8.753376e-05 0.00012423294 0.0001209601 1.7408249e-05 -389.53977 0 1226000 -389.53977 -389.53977 2.8372645e-06 2.6544199e-06 2.9296333e-06 2.9277404e-06 -389.53977 0 1226100 -389.53977 -389.53977 5.7939626e-09 -1.2804655e-08 1.4566274e-08 1.5620269e-08 -389.53977 0 1226200 -389.53977 -389.53977 -1.23452e-08 -3.3561349e-08 2.0123123e-08 -2.3597374e-08 -389.53977 0 1226279 -389.53977 -389.53977 1.6254139e-09 3.230757e-09 1.9248381e-09 -2.7935353e-10 -389.53977 0 Loop time of 0.526467 on 1 procs for 929 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 = -389.538821962 -389.539767058 -389.539767058 Force two-norm initial, final = 0.316347 5.10137e-12 Force max component initial, final = 0.285055 3.83423e-12 Final line search alpha, max atom move = 1 3.83423e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 82.09 Neigh | 0.024727 | 0.024727 | 0.024727 | 0.0 | 4.70 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 3.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.05093 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1226279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226279 -389.55722 -389.55722 15.894659 72.859939 53.391263 -78.567224 -389.55722 0 1226300 -389.55725 -389.55725 3.9374844 3.8849069 6.7492034 1.1783431 -389.55725 0 1226400 -389.55726 -389.55726 0.57372194 1.5770123 0.05542993 0.088723632 -389.55726 0 1226500 -389.55726 -389.55726 0.24294383 -0.12410059 0.56175335 0.29117872 -389.55726 0 1226600 -389.55726 -389.55726 0.038199082 0.036626168 0.042553861 0.035417218 -389.55726 0 1226700 -389.55726 -389.55726 0.0051168637 0.00058304206 0.0054942179 0.0092733313 -389.55726 0 1226800 -389.55726 -389.55726 0.078699501 0.071788277 0.10401567 0.060294556 -389.55726 0 1226900 -389.55726 -389.55726 0.00058797562 -0.0011308753 0.00098041441 0.0019143878 -389.55726 0 1227000 -389.55726 -389.55726 0.0018788179 0.0039558039 0.0024792553 -0.00079860557 -389.55726 0 1227100 -389.55726 -389.55726 1.7964909e-08 -6.4005043e-07 5.153643e-07 1.7858085e-07 -389.55726 0 1227200 -389.55726 -389.55726 -2.8187918e-08 1.1624122e-08 -6.7981012e-08 -2.8206865e-08 -389.55726 0 1227300 -389.55726 -389.55726 -2.422928e-09 -3.974665e-09 -1.9240186e-09 -1.3701003e-09 -389.55726 0 1227328 -389.55726 -389.55726 -1.6850556e-09 -1.6820578e-09 -2.704017e-09 -6.6909195e-10 -389.55726 0 Loop time of 0.569215 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557218148 -389.557260291 -389.557260291 Force two-norm initial, final = 0.142544 4.93698e-12 Force max component initial, final = 0.0932622 3.20964e-12 Final line search alpha, max atom move = 1 3.20964e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 85.56 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 1.03 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 3.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.14 Other | | 0.05693 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227328 -389.54395 -389.54395 102.95041 45.853545 90.021365 172.97633 -389.54395 0 1227400 -389.54439 -389.54439 0.98919756 0.42983928 0.83942156 1.6983318 -389.54439 0 1227500 -389.54439 -389.54439 0.53126259 0.76934566 0.37511337 0.44932873 -389.54439 0 1227600 -389.54439 -389.54439 0.053669727 0.011744053 0.07371262 0.075552507 -389.54439 0 1227643 -389.54439 -389.54439 -0.0013940278 0.0066546383 -0.0059684952 -0.0048682264 -389.54439 0 Loop time of 0.185093 on 1 procs for 315 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 = -389.54394695 -389.544389984 -389.544389984 Force two-norm initial, final = 0.249216 1.81755e-05 Force max component initial, final = 0.205332 7.90067e-06 Final line search alpha, max atom move = 1 7.90067e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14715 | 0.14715 | 0.14715 | 0.0 | 79.50 Neigh | 0.013539 | 0.013539 | 0.013539 | 0.0 | 7.31 Comm | 0.006568 | 0.006568 | 0.006568 | 0.0 | 3.55 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.11 Other | | 0.0176 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1227643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227643 -389.50695 -389.50695 85.01092 2.5152156 71.3567 181.16085 -389.50695 0 1227700 -389.50777 -389.50777 1.7901787 -0.8669425 -0.82727885 7.0647574 -389.50777 0 1227800 -389.50778 -389.50778 -0.73132291 -0.81516301 -0.91296562 -0.46584009 -389.50778 0 1227900 -389.50778 -389.50778 0.16238009 0.14492934 0.15501823 0.18719271 -389.50778 0 1228000 -389.50778 -389.50778 0.0021341497 0.002942103 0.010563351 -0.0071030047 -389.50778 0 1228100 -389.50778 -389.50778 0.00038180697 0.0006610241 0.00021559913 0.00026879769 -389.50778 0 1228195 -389.50778 -389.50778 -0.00041416531 -0.00037249838 -0.00057114399 -0.00029885355 -389.50778 0 Loop time of 0.319064 on 1 procs for 552 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 = -389.506947545 -389.507780449 -389.507780449 Force two-norm initial, final = 0.255268 8.95699e-07 Force max component initial, final = 0.215074 6.78125e-07 Final line search alpha, max atom move = 1 6.78125e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26146 | 0.26146 | 0.26146 | 0.0 | 81.94 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 4.70 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 3.44 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.13 Other | | 0.03117 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1228195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228195 -389.45472 -389.45472 84.491871 -46.571513 66.078292 233.96883 -389.45472 0 1228200 -389.4555 -389.4555 -217.2774 -439.36245 -218.26032 5.7905674 -389.4555 0 1228300 -389.45586 -389.45586 -4.0610902 -2.9197985 -0.74112267 -8.5223495 -389.45586 0 1228400 -389.45588 -389.45588 -0.93371361 -1.6647035 -0.78878383 -0.34765354 -389.45588 0 1228500 -389.45588 -389.45588 -0.10813638 -0.047319173 -0.1049749 -0.17211507 -389.45588 0 1228600 -389.45588 -389.45588 -0.15886134 -0.1467657 -0.1599299 -0.1698884 -389.45588 0 1228700 -389.45588 -389.45588 -0.089069857 -0.106552 -0.086801599 -0.073855974 -389.45588 0 1228800 -389.45588 -389.45588 -0.0012488253 -0.0010637598 -0.0013417853 -0.0013409308 -389.45588 0 1228824 -389.45588 -389.45588 -7.5766706e-05 4.8593375e-05 -0.00020116455 -7.4728946e-05 -389.45588 0 Loop time of 0.369057 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 = -389.454724563 -389.455877175 -389.455877175 Force two-norm initial, final = 0.320171 4.40375e-07 Force max component initial, final = 0.277803 2.38879e-07 Final line search alpha, max atom move = 1 2.38879e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29522 | 0.29522 | 0.29522 | 0.0 | 79.99 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 6.81 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.52 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Other | | 0.03517 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1228824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228824 -389.39572 -389.39572 84.820301 -83.253147 55.51042 282.20363 -389.39572 0 1228900 -389.39702 -389.39702 3.4525013 2.0447119 5.5411034 2.7716887 -389.39702 0 1229000 -389.39703 -389.39703 0.30551749 0.26192827 0.23819093 0.41643328 -389.39703 0 1229100 -389.39703 -389.39703 0.45409245 0.61256249 0.80508053 -0.055365679 -389.39703 0 1229200 -389.39703 -389.39703 0.0087878964 0.010669436 0.017095088 -0.0014008345 -389.39703 0 1229300 -389.39703 -389.39703 0.011015751 -0.0076629864 0.010658332 0.030051908 -389.39703 0 1229400 -389.39703 -389.39703 8.5723796e-05 0.0020371577 0.00012442566 -0.001904412 -389.39703 0 1229500 -389.39703 -389.39703 4.4413536e-05 2.4415739e-05 5.8274204e-05 5.0550665e-05 -389.39703 0 1229600 -389.39703 -389.39703 -8.9787614e-08 5.2704117e-07 9.9514002e-07 -1.791544e-06 -389.39703 0 1229700 -389.39703 -389.39703 2.9393088e-08 2.4994549e-08 2.9740257e-08 3.3444457e-08 -389.39703 0 1229750 -389.39703 -389.39703 -1.2626043e-09 -2.6748254e-09 -4.0025695e-10 -7.1273056e-10 -389.39703 0 Loop time of 0.518965 on 1 procs for 926 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 = -389.395716078 -389.3970298 -389.3970298 Force two-norm initial, final = 0.379065 7.39563e-12 Force max component initial, final = 0.335117 3.17724e-12 Final line search alpha, max atom move = 1 3.17724e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43347 | 0.43347 | 0.43347 | 0.0 | 83.53 Neigh | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.22 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.05078 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 58 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 : 1229750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229750 -389.33745 -389.33745 60.938005 -123.23712 41.047598 265.00353 -389.33745 0 1229800 -389.33847 -389.33847 -16.511133 -11.344583 -27.133766 -11.055051 -389.33847 0 1229900 -389.33849 -389.33849 -1.0367356 -1.3121691 0.23554063 -2.0335784 -389.33849 0 1230000 -389.33849 -389.33849 0.61994822 -0.21837618 0.27607447 1.8021464 -389.33849 0 1230100 -389.33849 -389.33849 0.019363415 0.025017021 0.017319869 0.015753357 -389.33849 0 1230200 -389.33849 -389.33849 -0.0056641279 -0.0059817214 -0.0051770188 -0.0058336435 -389.33849 0 1230300 -389.33849 -389.33849 -0.00018494698 4.4284377e-05 -0.00012707186 -0.00047205346 -389.33849 0 1230400 -389.33849 -389.33849 -9.5317597e-08 9.0443871e-09 8.6231758e-08 -3.8122894e-07 -389.33849 0 1230500 -389.33849 -389.33849 1.9974692e-08 3.8309313e-07 -9.2566303e-08 -2.3060275e-07 -389.33849 0 1230562 -389.33849 -389.33849 -3.3180596e-09 -5.2516293e-09 -5.2743395e-09 5.7179007e-10 -389.33849 0 Loop time of 0.450952 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 = -389.337446378 -389.338492941 -389.338492941 Force two-norm initial, final = 0.369003 1.07313e-11 Force max component initial, final = 0.314734 6.26491e-12 Final line search alpha, max atom move = 1 6.26491e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37913 | 0.37913 | 0.37913 | 0.0 | 84.07 Neigh | 0.012149 | 0.012149 | 0.012149 | 0.0 | 2.69 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.28 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.13 Other | | 0.04418 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1230562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230562 -389.28503 -389.28503 62.383708 -93.120875 38.617236 241.65476 -389.28503 0 1230600 -389.28579 -389.28579 -0.41929988 -0.56607071 1.9258052 -2.6176341 -389.28579 0 1230700 -389.28582 -389.28582 -0.05521845 0.42915662 0.10037729 -0.69518926 -389.28582 0 1230800 -389.28582 -389.28582 -0.055750143 -0.05253602 -0.046768213 -0.067946197 -389.28582 0 1230900 -389.28582 -389.28582 0.004667499 0.0069565076 0.035082643 -0.028036653 -389.28582 0 1230914 -389.28582 -389.28582 0.00047801917 0.015027256 -0.0009564631 -0.012636735 -389.28582 0 Loop time of 0.201351 on 1 procs for 352 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285031763 -389.285823465 -389.285823465 Force two-norm initial, final = 0.326384 2.47316e-05 Force max component initial, final = 0.287034 1.78531e-05 Final line search alpha, max atom move = 1 1.78531e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16457 | 0.16457 | 0.16457 | 0.0 | 81.74 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 5.15 Comm | 0.0068398 | 0.0068398 | 0.0068398 | 0.0 | 3.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.12 Other | | 0.01929 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1230914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230914 -389.24272 -389.24272 109.9536 32.91164 43.031414 253.91776 -389.24272 0 1231000 -389.24348 -389.24348 -2.2388676 -11.180722 5.5679275 -1.1038086 -389.24348 0 1231100 -389.24349 -389.24349 -0.70582246 -1.157626 -1.4502924 0.49045105 -389.24349 0 1231200 -389.24349 -389.24349 -0.19021141 -0.35081382 -0.014335468 -0.20548493 -389.24349 0 1231300 -389.24349 -389.24349 -0.17418069 -0.20209477 -0.060045032 -0.26040226 -389.24349 0 1231400 -389.24349 -389.24349 -0.27468468 -0.5083073 -0.053102654 -0.2626441 -389.24349 0 1231500 -389.24349 -389.24349 -0.060407776 -0.14127058 -0.023993499 -0.015959247 -389.24349 0 1231600 -389.24349 -389.24349 -0.018269369 -0.045688733 -0.0095737211 0.00045434573 -389.24349 0 1231700 -389.24349 -389.24349 0.00016878857 0.00024797505 0.0002812871 -2.2896451e-05 -389.24349 0 1231800 -389.24349 -389.24349 2.2466917e-05 2.4391296e-05 4.4465773e-05 -1.4563171e-06 -389.24349 0 1231900 -389.24349 -389.24349 2.4801171e-07 2.4110405e-07 2.4828975e-07 2.5464133e-07 -389.24349 0 1232000 -389.24349 -389.24349 1.3492776e-08 1.3612229e-08 2.7839922e-08 -9.73822e-10 -389.24349 0 1232032 -389.24349 -389.24349 1.1176095e-08 1.0533161e-08 9.8140616e-09 1.3181063e-08 -389.24349 0 Loop time of 0.626417 on 1 procs for 1118 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 = -389.242724629 -389.243489282 -389.243489282 Force two-norm initial, final = 0.322495 2.52537e-11 Force max component initial, final = 0.301632 1.56572e-11 Final line search alpha, max atom move = 1 1.56572e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52228 | 0.52228 | 0.52228 | 0.0 | 83.38 Neigh | 0.021147 | 0.021147 | 0.021147 | 0.0 | 3.38 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 3.30 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.13 Other | | 0.06133 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 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 : 1232032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232032 -389.21216 -389.21216 71.746558 -1.0132388 14.461691 201.79122 -389.21216 0 1232100 -389.21257 -389.21257 0.23058845 -0.98893382 -1.2676819 2.9483811 -389.21257 0 1232200 -389.21258 -389.21258 0.483897 0.31786931 0.62818102 0.50564067 -389.21258 0 1232300 -389.21258 -389.21258 -0.89661622 -0.9741761 -2.1718128 0.45614026 -389.21258 0 1232400 -389.21258 -389.21258 0.00017456806 0.00036553181 0.0012432294 -0.0010850571 -389.21258 0 1232500 -389.21258 -389.21258 -5.463808e-07 -2.1153805e-06 1.8257899e-06 -1.3495519e-06 -389.21258 0 1232600 -389.21258 -389.21258 -2.7271857e-07 -1.5872123e-07 -3.0541316e-07 -3.5402132e-07 -389.21258 0 1232617 -389.21258 -389.21258 1.2184237e-07 1.3870087e-07 9.3158913e-08 1.3366734e-07 -389.21258 0 Loop time of 0.336406 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212157525 -389.212583575 -389.212583575 Force two-norm initial, final = 0.250015 3.05207e-10 Force max component initial, final = 0.239751 1.64811e-10 Final line search alpha, max atom move = 1 1.64811e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2732 | 0.2732 | 0.2732 | 0.0 | 81.21 Neigh | 0.019261 | 0.019261 | 0.019261 | 0.0 | 5.73 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 3.39 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.13 Other | | 0.03207 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1232617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232617 -389.19106 -389.19106 104.54436 117.10127 12.583729 183.94807 -389.19106 0 1232700 -389.19137 -389.19137 -0.75254885 0.02037444 -1.0348403 -1.2431807 -389.19137 0 1232800 -389.19137 -389.19137 -0.068933767 -0.35557855 0.29847463 -0.14969738 -389.19137 0 1232900 -389.19137 -389.19137 -0.10479253 -0.10345463 -0.10655182 -0.10437113 -389.19137 0 1233000 -389.19137 -389.19137 3.134568e-05 -0.0017770328 0.0029420869 -0.001071017 -389.19137 0 1233100 -389.19137 -389.19137 2.0046305e-05 1.958957e-05 2.0855207e-05 1.9694137e-05 -389.19137 0 1233200 -389.19137 -389.19137 -1.1446585e-08 2.4324807e-08 -3.8770902e-08 -1.989366e-08 -389.19137 0 1233300 -389.19137 -389.19137 -1.4801023e-08 -2.1018057e-08 -7.2276757e-09 -1.6157336e-08 -389.19137 0 1233400 -389.19137 -389.19137 -3.0823079e-09 -4.7974615e-09 -2.9709753e-09 -1.4784869e-09 -389.19137 0 1233417 -389.19137 -389.19137 7.8942447e-10 1.7806925e-09 -1.7300337e-10 7.6058425e-10 -389.19137 0 Loop time of 0.444918 on 1 procs for 800 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 = -389.191060385 -389.191374272 -389.191374272 Force two-norm initial, final = 0.265086 2.40834e-12 Force max component initial, final = 0.218574 2.11593e-12 Final line search alpha, max atom move = 1 2.11593e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 84.51 Neigh | 0.0090742 | 0.0090742 | 0.0090742 | 0.0 | 2.04 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 3.33 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.13 Other | | 0.04437 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 1233417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233417 -389.18033 -389.18033 70.602319 64.597598 6.0649196 141.14444 -389.18033 0 1233500 -389.18045 -389.18045 1.8753623 1.7056743 3.7470121 0.17340058 -389.18045 0 1233600 -389.18045 -389.18045 0.73396976 0.0019088406 0.82434279 1.3756576 -389.18045 0 1233700 -389.18045 -389.18045 0.65899026 1.6505545 0.060815296 0.26560103 -389.18045 0 1233800 -389.18045 -389.18045 0.2104464 0.16006512 0.37136585 0.099908249 -389.18045 0 1233900 -389.18045 -389.18045 -0.0050163533 0.062136664 -0.011980634 -0.06520509 -389.18045 0 1234000 -389.18045 -389.18045 0.00080804041 -0.0094980278 0.0062594171 0.005662732 -389.18045 0 1234100 -389.18045 -389.18045 4.106831e-05 0.0018086764 -0.00080163329 -0.00088383823 -389.18045 0 1234200 -389.18045 -389.18045 2.0100863e-05 1.9993967e-05 2.5581841e-05 1.472678e-05 -389.18045 0 1234300 -389.18045 -389.18045 3.6993583e-08 3.0718322e-08 4.7859011e-08 3.2403417e-08 -389.18045 0 1234335 -389.18045 -389.18045 -6.6847316e-10 -2.2167338e-09 5.000096e-09 -4.7887816e-09 -389.18045 0 Loop time of 0.499031 on 1 procs for 918 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 = -389.180325366 -389.180450824 -389.180450824 Force two-norm initial, final = 0.186427 1.37382e-11 Force max component initial, final = 0.167738 5.94323e-12 Final line search alpha, max atom move = 1 5.94323e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4206 | 0.4206 | 0.4206 | 0.0 | 84.28 Neigh | 0.010071 | 0.010071 | 0.010071 | 0.0 | 2.02 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.37 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.0508 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 34 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 : 1234335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234335 -389.17627 -389.17627 -19.254564 -108.58728 -23.203392 74.026982 -389.17627 0 1234400 -389.17632 -389.17632 -0.38157198 -0.088611614 0.11799863 -1.174103 -389.17632 0 1234500 -389.17632 -389.17632 -0.01765229 0.06318253 -0.0032142971 -0.1129251 -389.17632 0 1234600 -389.17632 -389.17632 0.011166371 0.014908887 0.0081970848 0.010393141 -389.17632 0 1234700 -389.17632 -389.17632 0.01160758 0.012194187 0.012955723 0.0096728302 -389.17632 0 1234800 -389.17632 -389.17632 -0.00010349336 0.0001798727 -0.00048142501 -8.9277778e-06 -389.17632 0 1234900 -389.17632 -389.17632 -2.2012935e-07 -7.9474104e-08 -3.7594118e-07 -2.0497275e-07 -389.17632 0 1235000 -389.17632 -389.17632 2.6423522e-08 1.6557857e-07 -1.1955822e-08 -7.4352179e-08 -389.17632 0 1235100 -389.17632 -389.17632 2.5330641e-08 2.1391011e-08 2.6421997e-08 2.8178916e-08 -389.17632 0 1235160 -389.17632 -389.17632 -5.3658355e-10 -6.3337701e-09 4.5314548e-10 4.270874e-09 -389.17632 0 Loop time of 0.444884 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 = -389.176271826 -389.176323072 -389.176323072 Force two-norm initial, final = 0.159694 9.29231e-12 Force max component initial, final = 0.129059 7.5288e-12 Final line search alpha, max atom move = 1 7.5288e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37912 | 0.37912 | 0.37912 | 0.0 | 85.22 Neigh | 0.0047228 | 0.0047228 | 0.0047228 | 0.0 | 1.06 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.32 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.04561 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1235160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235160 -389.18311 -389.18311 -9.3303478 -73.094938 -14.610316 59.714211 -389.18311 0 1235200 -389.1832 -389.1832 -0.85386925 1.0349335 -1.2968569 -2.2996843 -389.1832 0 1235300 -389.1832 -389.1832 0.22139084 0.28997928 0.34724081 0.026952417 -389.1832 0 1235400 -389.1832 -389.1832 0.27451038 -0.01910424 0.39528442 0.44735096 -389.1832 0 1235500 -389.1832 -389.1832 0.096583345 0.12060201 0.040880227 0.12826779 -389.1832 0 1235600 -389.1832 -389.1832 0.0040263086 -0.0047267886 0.0014687168 0.015336997 -389.1832 0 1235612 -389.1832 -389.1832 0.0051100357 0.015076067 -0.0073495563 0.0076035967 -389.1832 0 Loop time of 0.249138 on 1 procs for 452 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 = -389.183109591 -389.18320153 -389.18320153 Force two-norm initial, final = 0.119397 3.96817e-05 Force max component initial, final = 0.0868743 1.792e-05 Final line search alpha, max atom move = 1 1.792e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20704 | 0.20704 | 0.20704 | 0.0 | 83.10 Neigh | 0.0086081 | 0.0086081 | 0.0086081 | 0.0 | 3.46 Comm | 0.0084469 | 0.0084469 | 0.0084469 | 0.0 | 3.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.12 Other | | 0.02468 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 1235612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235612 -389.19983 -389.19983 10.389184 -5.2185686 -17.588503 53.974624 -389.19983 0 1235700 -389.19998 -389.19998 -0.92048965 -1.2029819 -0.073946442 -1.4845406 -389.19998 0 1235800 -389.19998 -389.19998 -0.061362264 -0.031328105 -0.043027309 -0.10973138 -389.19998 0 1235900 -389.19998 -389.19998 -0.0159817 -0.018296757 -0.030906998 0.0012586566 -389.19998 0 1236000 -389.19998 -389.19998 -0.0021969135 -0.0043269352 -0.0013260006 -0.0009378047 -389.19998 0 1236100 -389.19998 -389.19998 -1.5373844e-05 -1.8604473e-05 -9.8018143e-05 7.0501083e-05 -389.19998 0 1236128 -389.19998 -389.19998 -1.3116539e-05 -2.391985e-05 4.7669498e-06 -2.0196718e-05 -389.19998 0 Loop time of 0.280363 on 1 procs for 516 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 = -389.1998274 -389.199975765 -389.199975765 Force two-norm initial, final = 0.0844221 4.83765e-08 Force max component initial, final = 0.0641492 2.84306e-08 Final line search alpha, max atom move = 1 2.84306e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 84.72 Neigh | 0.0051465 | 0.0051465 | 0.0051465 | 0.0 | 1.84 Comm | 0.0091822 | 0.0091822 | 0.0091822 | 0.0 | 3.28 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.13 Other | | 0.0281 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1236128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236128 -389.2288 -389.2288 8.4255634 6.1353828 -29.064853 48.206161 -389.2288 0 1236200 -389.22902 -389.22902 -0.18007371 -0.2454366 0.22012005 -0.51490458 -389.22902 0 1236300 -389.22902 -389.22902 -0.011016575 -0.0028202654 -0.014360275 -0.015869183 -389.22902 0 1236400 -389.22902 -389.22902 -0.037195779 0.014124869 0.0043301746 -0.13004238 -389.22902 0 1236500 -389.22902 -389.22902 0.2465057 0.27243785 0.24934955 0.21772969 -389.22902 0 1236600 -389.22902 -389.22902 0.0039201811 0.0036650764 0.0036897659 0.004405701 -389.22902 0 1236641 -389.22902 -389.22902 0.002971174 0.0021208718 0.0042359845 0.0025566657 -389.22902 0 Loop time of 0.274656 on 1 procs for 513 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 = -389.228797563 -389.229024391 -389.229024391 Force two-norm initial, final = 0.0918761 6.40456e-06 Force max component initial, final = 0.0572942 5.03483e-06 Final line search alpha, max atom move = 1 5.03483e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23514 | 0.23514 | 0.23514 | 0.0 | 85.61 Neigh | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 0.82 Comm | 0.008899 | 0.008899 | 0.008899 | 0.0 | 3.24 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.13 Other | | 0.02796 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1236641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236641 -389.26821 -389.26821 48.146802 93.434492 -16.878738 67.884654 -389.26821 0 1236700 -389.26848 -389.26848 1.1474357 5.6360178 -2.0792288 -0.114482 -389.26848 0 1236800 -389.26848 -389.26848 -0.17317753 -0.49580912 -0.023544799 -0.00017867609 -389.26848 0 1236900 -389.26848 -389.26848 0.02634202 0.043953201 -0.01209805 0.047170909 -389.26848 0 1237000 -389.26848 -389.26848 -0.00016151158 -8.1141981e-05 9.207514e-05 -0.00049546789 -389.26848 0 1237100 -389.26848 -389.26848 9.6440591e-07 -7.6694426e-06 1.2864324e-05 -2.3016639e-06 -389.26848 0 1237200 -389.26848 -389.26848 -1.3524934e-07 -4.1254967e-07 -1.1958094e-07 1.2638258e-07 -389.26848 0 1237281 -389.26848 -389.26848 -1.1125448e-08 -4.1253424e-08 -5.9432832e-08 6.7309912e-08 -389.26848 0 Loop time of 0.343364 on 1 procs for 640 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 = -389.268208285 -389.268478615 -389.268478615 Force two-norm initial, final = 0.154009 1.19774e-10 Force max component initial, final = 0.11105 7.99995e-11 Final line search alpha, max atom move = 1 7.99995e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29427 | 0.29427 | 0.29427 | 0.0 | 85.70 Neigh | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.68 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 3.26 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.13 Other | | 0.03506 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1237281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237281 -389.31187 -389.31187 -36.89621 61.81913 -41.042681 -131.46508 -389.31187 0 1237300 -389.31241 -389.31241 -10.114653 -2.2114079 -10.524022 -17.60853 -389.31241 0 1237400 -389.31244 -389.31244 -0.64245439 0.34738214 -3.7197349 1.4449896 -389.31244 0 1237500 -389.31244 -389.31244 -0.099143306 -0.16879705 -0.12001421 -0.0086186604 -389.31244 0 1237600 -389.31244 -389.31244 -0.23960232 -0.070231344 -0.26616171 -0.38241391 -389.31244 0 1237700 -389.31244 -389.31244 0.0031979921 0.0023857636 0.017404561 -0.010196348 -389.31244 0 1237800 -389.31244 -389.31244 -5.2071609e-05 -4.6441053e-05 -2.9906486e-05 -7.9867289e-05 -389.31244 0 1237900 -389.31244 -389.31244 5.6672589e-07 6.1812268e-06 -9.8486345e-06 5.3675854e-06 -389.31244 0 1238000 -389.31244 -389.31244 -3.2871233e-08 2.0520281e-08 -1.1031419e-07 -8.8197917e-09 -389.31244 0 1238099 -389.31244 -389.31244 8.6866538e-09 3.2485144e-08 -1.5718598e-08 9.2934147e-09 -389.31244 0 Loop time of 0.440669 on 1 procs for 818 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 = -389.31187297 -389.312438997 -389.312438997 Force two-norm initial, final = 0.199095 4.43911e-11 Force max component initial, final = 0.15626 3.86063e-11 Final line search alpha, max atom move = 1 3.86063e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37394 | 0.37394 | 0.37394 | 0.0 | 84.86 Neigh | 0.0069551 | 0.0069551 | 0.0069551 | 0.0 | 1.58 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 3.30 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.14 Other | | 0.04452 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1238099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238099 -389.35464 -389.35464 -142.60328 -40.385295 -60.171301 -327.25325 -389.35464 0 1238100 -389.35469 -389.35469 72.92193 131.96994 123.19857 -36.402722 -389.35469 0 1238200 -389.35619 -389.35619 -2.7801736 -2.9207572 4.8915198 -10.311283 -389.35619 0 1238300 -389.3562 -389.3562 1.1086955 1.6554659 0.85251203 0.81810838 -389.3562 0 1238400 -389.3562 -389.3562 0.50085807 0.46118462 0.44342607 0.59796352 -389.3562 0 1238500 -389.3562 -389.3562 0.12236698 0.29475732 0.022575251 0.049768373 -389.3562 0 1238600 -389.3562 -389.3562 0.096515404 0.074371246 0.070901802 0.14427316 -389.3562 0 1238700 -389.3562 -389.3562 0.034797539 0.081021364 0.021615125 0.0017561266 -389.3562 0 1238800 -389.3562 -389.3562 0.033560369 0.044209 0.051969969 0.004502137 -389.3562 0 1238900 -389.3562 -389.3562 -0.0051473417 -0.0059530173 -0.0039528016 -0.0055362063 -389.3562 0 1238954 -389.3562 -389.3562 0.0010910963 0.0011596562 0.0012094336 0.00090419912 -389.3562 0 Loop time of 0.482943 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 = -389.35463792 -389.356203755 -389.356203755 Force two-norm initial, final = 0.413184 2.26441e-06 Force max component initial, final = 0.388952 1.43694e-06 Final line search alpha, max atom move = 1 1.43694e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39425 | 0.39425 | 0.39425 | 0.0 | 81.63 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 4.89 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.47 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.04756 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238954 -389.39595 -389.39595 -151.46495 -57.424156 -62.401818 -334.56889 -389.39595 0 1239000 -389.39738 -389.39738 5.523061 6.9035911 7.2458427 2.4197492 -389.39738 0 1239100 -389.39744 -389.39744 -0.29346447 -2.5834157 2.0449537 -0.34193148 -389.39744 0 1239200 -389.39745 -389.39745 2.0443768 1.2421072 2.4745431 2.41648 -389.39745 0 1239300 -389.39745 -389.39745 0.19846345 -0.20402292 0.19673379 0.60267949 -389.39745 0 1239400 -389.39745 -389.39745 -6.4112501e-06 -0.0014026659 -0.0064522914 0.0078357236 -389.39745 0 1239500 -389.39745 -389.39745 0.00013525792 6.4343852e-05 -0.00040379212 0.00074522204 -389.39745 0 1239558 -389.39745 -389.39745 -7.4111275e-05 -8.3690558e-05 -7.627978e-05 -6.2363488e-05 -389.39745 0 Loop time of 0.339426 on 1 procs for 604 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 = -389.395952309 -389.397446745 -389.397446745 Force two-norm initial, final = 0.423625 1.54024e-07 Force max component initial, final = 0.39754 9.94109e-08 Final line search alpha, max atom move = 1 9.94109e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27351 | 0.27351 | 0.27351 | 0.0 | 80.58 Neigh | 0.01971 | 0.01971 | 0.01971 | 0.0 | 5.81 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 3.57 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03361 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1239558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239558 -389.42681 -389.42681 -90.901948 -42.03826 -54.146625 -176.52096 -389.42681 0 1239600 -389.42738 -389.42738 -1.6671237 -4.5201819 -2.2184167 1.7372274 -389.42738 0 1239700 -389.42741 -389.42741 0.01076971 0.51371898 -0.39380796 -0.087601885 -389.42741 0 1239800 -389.42742 -389.42742 -0.19104519 -0.11341937 -0.0083583413 -0.45135786 -389.42742 0 1239900 -389.42742 -389.42742 -0.07654385 0.37970294 -0.03715645 -0.57217804 -389.42742 0 1239975 -389.42742 -389.42742 -0.0081770915 -0.0056044188 -0.015466058 -0.0034607977 -389.42742 0 Loop time of 0.233496 on 1 procs for 417 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 = -389.426807914 -389.42741547 -389.42741547 Force two-norm initial, final = 0.23708 3.85657e-05 Force max component initial, final = 0.209691 1.83693e-05 Final line search alpha, max atom move = 1 1.83693e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18895 | 0.18895 | 0.18895 | 0.0 | 80.92 Neigh | 0.012738 | 0.012738 | 0.012738 | 0.0 | 5.46 Comm | 0.0082953 | 0.0082953 | 0.0082953 | 0.0 | 3.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.14 Other | | 0.02315 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1239975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239975 -389.43862 -389.43862 -41.291678 -42.012757 -34.550925 -47.311352 -389.43862 0 1240000 -389.43871 -389.43871 -1.1646348 -0.90558806 -2.1274633 -0.46085288 -389.43871 0 1240100 -389.43872 -389.43872 0.06893516 0.72733578 -0.52439753 0.0038672359 -389.43872 0 1240200 -389.43872 -389.43872 0.030253516 0.0055013671 0.059772046 0.025487135 -389.43872 0 1240300 -389.43872 -389.43872 0.033116869 0.074269433 -0.0020047896 0.027085962 -389.43872 0 1240400 -389.43872 -389.43872 -0.041212122 -0.0015829058 -0.11523758 -0.0068158764 -389.43872 0 1240500 -389.43872 -389.43872 -8.6880091e-05 -0.0021412822 -0.00062074413 0.002501386 -389.43872 0 1240600 -389.43872 -389.43872 0.00018741272 3.8852558e-05 0.00018379632 0.00033958927 -389.43872 0 1240700 -389.43872 -389.43872 1.1934122e-06 1.1766557e-06 1.2029691e-06 1.2006117e-06 -389.43872 0 1240797 -389.43872 -389.43872 7.7977244e-08 7.3661989e-08 6.3132186e-08 9.7137556e-08 -389.43872 0 Loop time of 0.44019 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438619721 -389.43872337 -389.43872337 Force two-norm initial, final = 0.0908194 1.64604e-10 Force max component initial, final = 0.0561929 1.15372e-10 Final line search alpha, max atom move = 1 1.15372e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 84.68 Neigh | 0.007302 | 0.007302 | 0.007302 | 0.0 | 1.66 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.33 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.14 Other | | 0.04481 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1240797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240797 -389.42845 -389.42845 -72.208142 -92.368373 -27.709137 -96.546916 -389.42845 0 1240800 -389.42846 -389.42846 5.3754012 7.8501247 -0.75604355 9.0321226 -389.42846 0 1240900 -389.4285 -389.4285 0.70715112 1.5165083 0.32963206 0.27531302 -389.4285 0 1241000 -389.4285 -389.4285 0.74060322 0.51998639 1.4346519 0.2671714 -389.4285 0 1241100 -389.4285 -389.4285 0.67740134 0.71150613 0.23969393 1.081004 -389.4285 0 1241200 -389.4285 -389.4285 -0.11164899 0.15203067 -0.42041115 -0.066566489 -389.4285 0 1241296 -389.4285 -389.4285 -0.001337522 1.3176946e-05 -0.0023534764 -0.0016722665 -389.4285 0 Loop time of 0.277378 on 1 procs for 499 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 = -389.428450138 -389.428500389 -389.428500389 Force two-norm initial, final = 0.162519 7.928e-06 Force max component initial, final = 0.114661 2.79468e-06 Final line search alpha, max atom move = 1 2.79468e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22663 | 0.22663 | 0.22663 | 0.0 | 81.71 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 4.83 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 3.48 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.13 Other | | 0.02727 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1241296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241296 -389.38898 -389.38898 7.0131441 -35.45058 11.976045 44.513967 -389.38898 0 1241300 -389.38951 -389.38951 -47.720422 -125.67652 -79.77526 62.290512 -389.38951 0 1241400 -389.38955 -389.38955 0.045140167 -0.022842298 0.13140367 0.026859125 -389.38955 0 1241500 -389.38955 -389.38955 0.0787667 0.11131618 0.08915053 0.035833392 -389.38955 0 1241600 -389.38955 -389.38955 0.036521297 0.075120511 0.10395727 -0.069513891 -389.38955 0 1241700 -389.38955 -389.38955 0.00080845802 -0.0025906394 0.0082203129 -0.0032042994 -389.38955 0 1241800 -389.38955 -389.38955 -0.00066013767 -0.00060556969 -0.00075932367 -0.00061551965 -389.38955 0 1241900 -389.38955 -389.38955 2.3945485e-07 -3.4225195e-07 9.9706572e-07 6.3550768e-08 -389.38955 0 1241935 -389.38955 -389.38955 -4.0074162e-08 -4.1666621e-07 9.4634156e-07 -6.4989783e-07 -389.38955 0 Loop time of 0.338762 on 1 procs for 639 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 = -389.3889783 -389.389554998 -389.389554998 Force two-norm initial, final = 0.12169 1.50174e-09 Force max component initial, final = 0.0528604 1.12372e-09 Final line search alpha, max atom move = 1 1.12372e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28824 | 0.28824 | 0.28824 | 0.0 | 85.09 Neigh | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 1.14 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 3.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.13 Other | | 0.03479 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1241935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241935 -389.31942 -389.31942 188.55901 118.8057 72.120415 374.75092 -389.31942 0 1242000 -389.32227 -389.32227 -12.422683 -6.6649466 -17.959862 -12.643241 -389.32227 0 1242100 -389.32229 -389.32229 6.0244226 15.065916 3.9422011 -0.93484952 -389.32229 0 1242200 -389.3223 -389.3223 0.010526747 0.027832591 -0.012290938 0.016038588 -389.3223 0 1242300 -389.3223 -389.3223 -0.00029513842 0.005490581 -0.0030263573 -0.0033496389 -389.3223 0 1242362 -389.3223 -389.3223 6.223182e-05 6.2784294e-05 6.0255326e-05 6.365584e-05 -389.3223 0 Loop time of 0.237273 on 1 procs for 427 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 = -389.319418627 -389.322295743 -389.322295743 Force two-norm initial, final = 0.518195 1.53008e-07 Force max component initial, final = 0.445022 7.55924e-08 Final line search alpha, max atom move = 1 7.55924e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19334 | 0.19334 | 0.19334 | 0.0 | 81.49 Neigh | 0.011774 | 0.011774 | 0.011774 | 0.0 | 4.96 Comm | 0.0083385 | 0.0083385 | 0.0083385 | 0.0 | 3.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.13 Other | | 0.02347 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1242362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242362 -389.2281 -389.2281 276.52556 158.32711 73.954939 597.29463 -389.2281 0 1242400 -389.23319 -389.23319 12.908893 13.27921 13.544152 11.903317 -389.23319 0 1242500 -389.23339 -389.23339 -5.8930537 -22.7776 -0.58419057 5.6826299 -389.23339 0 1242600 -389.2334 -389.2334 0.033965818 0.12375524 -0.11808166 0.09622387 -389.2334 0 1242700 -389.2334 -389.2334 0.035103991 0.032349829 0.034679626 0.038282519 -389.2334 0 1242800 -389.2334 -389.2334 -0.00011835361 -0.001518765 0.00051040981 0.00065329433 -389.2334 0 1242900 -389.2334 -389.2334 -0.00019522236 -8.5173713e-05 -0.00019042206 -0.0003100713 -389.2334 0 1243000 -389.2334 -389.2334 -1.3326937e-06 3.9546479e-06 2.2555484e-06 -1.0208277e-05 -389.2334 0 1243100 -389.2334 -389.2334 -1.4093641e-08 -3.9463717e-08 -1.5329966e-07 1.5048245e-07 -389.2334 0 1243177 -389.2334 -389.2334 -8.8200599e-09 1.2151587e-08 -4.5985483e-08 7.3737169e-09 -389.2334 0 Loop time of 0.450534 on 1 procs for 815 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 = -389.228097542 -389.233403848 -389.233403848 Force two-norm initial, final = 0.789393 5.87457e-11 Force max component initial, final = 0.709471 5.46379e-11 Final line search alpha, max atom move = 1 5.46379e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36725 | 0.36725 | 0.36725 | 0.0 | 81.51 Neigh | 0.022282 | 0.022282 | 0.022282 | 0.0 | 4.95 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.49 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.04459 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1243177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243177 -389.12021 -389.12021 319.40575 135.75664 75.938404 746.5222 -389.12021 0 1243200 -389.12704 -389.12704 -11.255757 -17.627506 -24.44272 8.3029535 -389.12704 0 1243300 -389.1276 -389.1276 6.7963002 4.8230276 9.3008168 6.2650562 -389.1276 0 1243400 -389.12766 -389.12766 0.019026449 -0.060875825 0.031352043 0.086603129 -389.12766 0 1243500 -389.12766 -389.12766 -0.71203101 -0.98322058 -0.88918407 -0.26368838 -389.12766 0 1243600 -389.12766 -389.12766 0.0091235926 0.009879367 0.014851556 0.0026398551 -389.12766 0 1243700 -389.12766 -389.12766 0.00043463831 0.00084403136 7.082941e-05 0.00038905416 -389.12766 0 1243761 -389.12766 -389.12766 -0.00012254183 -0.00032377882 7.0406249e-05 -0.00011425293 -389.12766 0 Loop time of 0.337869 on 1 procs for 584 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 = -389.120212071 -389.127663456 -389.127663456 Force two-norm initial, final = 0.960221 4.17663e-07 Force max component initial, final = 0.88704 3.84986e-07 Final line search alpha, max atom move = 1 3.84986e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26454 | 0.26454 | 0.26454 | 0.0 | 78.30 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 8.26 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 3.66 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.13 Other | | 0.03255 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 97 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 : 1243761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243761 -389.00465 -389.00465 398.27368 192.06612 139.47993 863.27498 -389.00465 0 1243800 -389.01405 -389.01405 15.572472 25.197456 6.8190068 14.700954 -389.01405 0 1243900 -389.01446 -389.01446 -0.7454483 -2.3529085 -3.7370204 3.8535839 -389.01446 0 1244000 -389.01447 -389.01447 0.36136211 -0.072524137 0.46296725 0.69364321 -389.01447 0 1244100 -389.01447 -389.01447 0.36316539 0.22210802 0.16558246 0.70180569 -389.01447 0 1244200 -389.01447 -389.01447 0.4493728 0.62511582 0.53970195 0.18330064 -389.01447 0 1244300 -389.01447 -389.01447 0.077526127 0.074820365 0.022999354 0.13475866 -389.01447 0 1244400 -389.01447 -389.01447 0.13959198 0.011117615 0.18440489 0.22325345 -389.01447 0 1244500 -389.01447 -389.01447 -0.072982788 -0.19046949 0.090136727 -0.11861561 -389.01447 0 1244600 -389.01447 -389.01447 -0.00044581143 -0.00041686361 -0.00085792871 -6.2641955e-05 -389.01447 0 1244700 -389.01447 -389.01447 7.7344892e-06 7.7359654e-05 2.5305293e-05 -7.946148e-05 -389.01447 0 1244800 -389.01447 -389.01447 -3.6581801e-06 -3.1923238e-06 -3.8868827e-06 -3.8953338e-06 -389.01447 0 1244900 -389.01447 -389.01447 5.8549561e-08 1.9259754e-08 9.1500947e-08 6.4887982e-08 -389.01447 0 Loop time of 0.617975 on 1 procs for 1139 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004646938 -389.014466065 -389.014466065 Force two-norm initial, final = 1.11814 1.37327e-10 Force max component initial, final = 1.02624 1.08833e-10 Final line search alpha, max atom move = 1 1.08833e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51553 | 0.51553 | 0.51553 | 0.0 | 83.42 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.71 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.45 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.13 Other | | 0.06337 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 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 : 1244900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244900 -388.89531 -388.89531 488.27723 300.34218 217.09932 947.39018 -388.89531 0 1245000 -388.90781 -388.90781 52.936903 29.111731 74.243305 55.455672 -388.90781 0 1245100 -388.90795 -388.90795 -0.55984841 -0.13933323 -0.8972967 -0.64291531 -388.90795 0 1245200 -388.90795 -388.90795 0.22057573 0.16727342 0.24229385 0.25215993 -388.90795 0 1245300 -388.90795 -388.90795 -0.17220897 -0.15477289 -0.17089179 -0.19096224 -388.90795 0 1245400 -388.90795 -388.90795 -0.084512302 -0.177278 -0.25866324 0.18240433 -388.90795 0 1245500 -388.90795 -388.90795 -0.10621949 -0.1551205 -0.050417571 -0.11312041 -388.90795 0 1245600 -388.90795 -388.90795 -0.055018985 -0.053430234 0.0077796042 -0.11940632 -388.90795 0 1245700 -388.90795 -388.90795 0.0056208053 0.0023556583 0.007361608 0.0071451494 -388.90795 0 1245761 -388.90795 -388.90795 -3.0616594e-05 -0.00029082887 6.0282055e-05 0.00013869703 -388.90795 0 Loop time of 0.47342 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.895307326 -388.907951974 -388.907951974 Force two-norm initial, final = 1.25972 4.29625e-07 Force max component initial, final = 1.12701 3.46322e-07 Final line search alpha, max atom move = 1 3.46322e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38188 | 0.38188 | 0.38188 | 0.0 | 80.66 Neigh | 0.025991 | 0.025991 | 0.025991 | 0.0 | 5.49 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 3.59 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.14 Other | | 0.04779 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245761 -388.80615 -388.80615 442.1456 372.71514 149.67791 804.04373 -388.80615 0 1245800 -388.81534 -388.81534 -7.8776896 -63.09099 37.287859 2.1700615 -388.81534 0 1245900 -388.81594 -388.81594 0.41684046 -3.261711 3.2188757 1.2933567 -388.81594 0 1246000 -388.816 -388.816 -0.012931155 0.35776482 0.37555566 -0.77211395 -388.816 0 1246100 -388.816 -388.816 -0.0006957692 0.019762544 -0.0055087697 -0.016341082 -388.816 0 1246200 -388.816 -388.816 -7.1561497e-05 0.00010350264 -0.00019413672 -0.00012405041 -388.816 0 1246300 -388.816 -388.816 -7.4062474e-06 0.00013604741 -0.00015282502 -5.4411278e-06 -388.816 0 1246400 -388.816 -388.816 2.9096135e-07 4.2467574e-06 -5.5165356e-07 -2.8222198e-06 -388.816 0 1246500 -388.816 -388.816 -1.3522508e-07 -8.8018588e-08 -1.3208173e-07 -1.8557493e-07 -388.816 0 1246600 -388.816 -388.816 -2.1372795e-08 -1.9223913e-08 -3.2739912e-08 -1.2154559e-08 -388.816 0 1246613 -388.816 -388.816 1.5810218e-08 8.0619142e-08 3.0288524e-08 -6.3477013e-08 -388.816 0 Loop time of 0.464015 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806153859 -388.815999027 -388.815999027 Force two-norm initial, final = 1.11406 1.30939e-10 Force max component initial, final = 0.95737 9.60599e-11 Final line search alpha, max atom move = 1 9.60599e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37881 | 0.37881 | 0.37881 | 0.0 | 81.64 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 4.56 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04691 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1246613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246613 -388.84595 -388.84595 -98.890152 13.225939 -130.05877 -179.83763 -388.84595 0 1246700 -388.84684 -388.84684 -1.5025811 2.162533 -6.1684144 -0.50186203 -388.84684 0 1246800 -388.84685 -388.84685 0.43230089 1.3568559 -0.22938559 0.16943235 -388.84685 0 1246900 -388.84685 -388.84685 0.62617545 0.089807426 1.0063865 0.78233243 -388.84685 0 1247000 -388.84685 -388.84685 0.073176569 0.16632877 0.10705008 -0.053849143 -388.84685 0 1247100 -388.84685 -388.84685 0.10079307 0.065651199 0.23284797 0.0038800451 -388.84685 0 1247200 -388.84685 -388.84685 0.021618838 0.024179898 -0.022106553 0.062783169 -388.84685 0 1247300 -388.84685 -388.84685 0.066007769 0.040605042 0.094292312 0.063125953 -388.84685 0 1247400 -388.84685 -388.84685 0.0021697419 -0.0011619911 0.0047538511 0.0029173656 -388.84685 0 1247500 -388.84685 -388.84685 -4.0674075e-06 -0.0002878285 5.7633475e-05 0.00021799281 -388.84685 0 1247543 -388.84685 -388.84685 4.9576476e-05 5.7821258e-05 4.585168e-05 4.505649e-05 -388.84685 0 Loop time of 0.490634 on 1 procs for 930 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 = -388.845945811 -388.846850696 -388.846850696 Force two-norm initial, final = 0.278899 1.03185e-07 Force max component initial, final = 0.214305 6.8879e-08 Final line search alpha, max atom move = 1 6.8879e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40944 | 0.40944 | 0.40944 | 0.0 | 83.45 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 3.02 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 3.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.14 Other | | 0.04903 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1247543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247543 -388.76086 -388.76086 285.14236 196.0915 38.248661 621.08692 -388.76086 0 1247600 -388.7676 -388.7676 6.7262383 49.763465 -110.72903 81.144282 -388.7676 0 1247700 -388.76796 -388.76796 -2.95837 -9.5129588 13.422055 -12.784206 -388.76796 0 1247800 -388.76797 -388.76797 -2.122343 -1.3641281 -2.0299294 -2.9729715 -388.76797 0 1247900 -388.76797 -388.76797 0.22135837 0.27375319 0.19689106 0.19343087 -388.76797 0 1248000 -388.76797 -388.76797 0.00025671659 -0.013061707 0.0061922875 0.0076395694 -388.76797 0 1248100 -388.76797 -388.76797 0.0011303954 0.0037055422 -0.0052217287 0.0049073728 -388.76797 0 1248160 -388.76797 -388.76797 -6.0060651e-05 -4.453244e-05 -0.00013529643 -3.5308547e-07 -388.76797 0 Loop time of 0.348933 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.760858012 -388.767971097 -388.767971097 Force two-norm initial, final = 0.81445 2.48861e-07 Force max component initial, final = 0.739954 1.6132e-07 Final line search alpha, max atom move = 1 1.6132e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2739 | 0.2739 | 0.2739 | 0.0 | 78.50 Neigh | 0.027859 | 0.027859 | 0.027859 | 0.0 | 7.98 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 3.65 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03391 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 98 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 : 1248160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248160 -388.69911 -388.69911 229.27285 179.32413 5.738986 502.75544 -388.69911 0 1248200 -388.70446 -388.70446 -33.711811 -90.240577 53.480812 -64.375668 -388.70446 0 1248300 -388.70519 -388.70519 -1.3786389 3.0010148 -6.4112719 -0.72565964 -388.70519 0 1248400 -388.7052 -388.7052 0.2385402 1.2465738 0.12174569 -0.65269893 -388.7052 0 1248500 -388.7052 -388.7052 -0.88502957 -1.058546 -0.93677458 -0.65976807 -388.7052 0 1248600 -388.7052 -388.7052 -0.13472907 -0.42535163 -0.11032868 0.1314931 -388.7052 0 1248700 -388.7052 -388.7052 -0.1006704 0.040364912 -0.04167203 -0.30070408 -388.7052 0 1248800 -388.7052 -388.7052 -0.092277325 -0.015232596 -0.13174827 -0.12985111 -388.7052 0 1248900 -388.7052 -388.7052 0.014193301 0.015318388 0.014253217 0.013008297 -388.7052 0 1249000 -388.7052 -388.7052 0.0012193158 0.0071984094 0.0056029038 -0.0091433657 -388.7052 0 1249100 -388.7052 -388.7052 5.1274616e-05 0.00011572427 -1.1921411e-05 5.0020986e-05 -388.7052 0 1249200 -388.7052 -388.7052 1.4668693e-07 8.5375487e-08 1.9146152e-07 1.6322378e-07 -388.7052 0 1249300 -388.7052 -388.7052 1.425963e-07 1.1881629e-07 1.7497039e-07 1.3400222e-07 -388.7052 0 1249400 -388.7052 -388.7052 -1.4736675e-08 -1.9283811e-08 -2.1175475e-08 -3.7507396e-09 -388.7052 0 1249456 -388.7052 -388.7052 -3.4780187e-09 -2.5257051e-09 -3.0985592e-09 -4.8097919e-09 -388.7052 0 Loop time of 0.689254 on 1 procs for 1296 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699109703 -388.705203472 -388.705203472 Force two-norm initial, final = 0.667754 7.67713e-12 Force max component initial, final = 0.599394 5.7335e-12 Final line search alpha, max atom move = 1 5.7335e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57599 | 0.57599 | 0.57599 | 0.0 | 83.57 Neigh | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.62 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 3.43 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.14 Other | | 0.07048 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1249456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249456 -388.6549 -388.6549 185.70751 191.05927 -4.9018935 370.96515 -388.6549 0 1249500 -388.65918 -388.65918 30.628895 -5.5960804 0.15354547 97.329221 -388.65918 0 1249600 -388.65998 -388.65998 -5.4514952 -18.459226 10.120554 -8.015814 -388.65998 0 1249700 -388.65999 -388.65999 -1.2157001 -0.70304639 -0.27758008 -2.6664739 -388.65999 0 1249800 -388.65999 -388.65999 0.073280224 0.11925639 -0.22314969 0.32373397 -388.65999 0 1249900 -388.65999 -388.65999 0.22076467 0.17934363 0.23664924 0.24630115 -388.65999 0 1250000 -388.65999 -388.65999 0.1412595 0.13756798 0.13611992 0.15009058 -388.65999 0 1250100 -388.65999 -388.65999 0.23940951 0.22490118 0.26194957 0.23137778 -388.65999 0 1250200 -388.65999 -388.65999 0.1189039 -0.13879464 0.16201927 0.33348706 -388.65999 0 1250300 -388.65999 -388.65999 0.089969011 0.18532036 -0.0026695171 0.087256187 -388.65999 0 1250400 -388.65999 -388.65999 0.011840589 -0.039332067 0.0027226344 0.072131201 -388.65999 0 1250500 -388.65999 -388.65999 0.07542353 0.057203766 0.11685749 0.052209335 -388.65999 0 1250600 -388.65999 -388.65999 0.013902249 0.019754227 0.0059922492 0.015960269 -388.65999 0 1250700 -388.65999 -388.65999 0.0013256163 0.00016353689 0.0027925289 0.001020783 -388.65999 0 1250798 -388.65999 -388.65999 0.0048577021 0.0069714687 0.0035884254 0.0040132122 -388.65999 0 Loop time of 0.721184 on 1 procs for 1342 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 = -388.654900609 -388.659994439 -388.659994439 Force two-norm initial, final = 0.522493 1.06189e-05 Force max component initial, final = 0.442585 8.32295e-06 Final line search alpha, max atom move = 1 8.32295e-06 Iterations, force evaluations = 1342 2683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59687 | 0.59687 | 0.59687 | 0.0 | 82.76 Neigh | 0.025187 | 0.025187 | 0.025187 | 0.0 | 3.49 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 3.44 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.13 Other | | 0.07321 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 89 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 : 1250798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250798 -388.62782 -388.62782 184.0686 288.20704 -13.697742 277.6965 -388.62782 0 1250800 -388.62792 -388.62792 -19.921464 -42.592384 25.563809 -42.735818 -388.62792 0 1250900 -388.63128 -388.63128 -18.797409 -6.9060001 -43.041252 -6.4449749 -388.63128 0 1251000 -388.63138 -388.63138 -3.8310797 -3.9837443 -3.1855121 -4.3239826 -388.63138 0 1251100 -388.63138 -388.63138 -1.0158148 -1.2434913 -0.62538272 -1.1785704 -388.63138 0 1251200 -388.63138 -388.63138 0.0081136129 -0.030158015 0.033643944 0.020854909 -388.63138 0 1251300 -388.63138 -388.63138 -0.014442101 -0.025784909 0.1114879 -0.12902929 -388.63138 0 1251400 -388.63138 -388.63138 -0.046299152 -0.1277851 -0.068967376 0.057855016 -388.63138 0 1251500 -388.63138 -388.63138 -0.062237057 -0.059587048 -0.083443263 -0.043680859 -388.63138 0 1251600 -388.63138 -388.63138 0.0070752996 0.0095572442 0.0047839577 0.006884697 -388.63138 0 1251700 -388.63138 -388.63138 1.3032363e-05 -0.00014455448 0.00012913615 5.4515422e-05 -388.63138 0 1251800 -388.63138 -388.63138 4.101027e-06 5.2447634e-06 3.8326689e-06 3.2256487e-06 -388.63138 0 1251900 -388.63138 -388.63138 -5.5678411e-09 -7.9428555e-08 -9.5433918e-09 7.2268423e-08 -388.63138 0 1251947 -388.63138 -388.63138 -2.8468041e-08 -3.5871796e-08 -2.590015e-08 -2.3632178e-08 -388.63138 0 Loop time of 0.625912 on 1 procs for 1149 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627815967 -388.631377596 -388.631377596 Force two-norm initial, final = 0.494111 6.40813e-11 Force max component initial, final = 0.344099 4.28429e-11 Final line search alpha, max atom move = 1 4.28429e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 81.64 Neigh | 0.028284 | 0.028284 | 0.028284 | 0.0 | 4.52 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 3.65 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.06283 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 100 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 : 1251947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251947 -388.61705 -388.61705 250.70271 358.533 5.413477 388.16165 -388.61705 0 1252000 -388.62003 -388.62003 96.233865 98.683088 175.73489 14.283613 -388.62003 0 1252100 -388.62038 -388.62038 -1.1517694 -1.1706515 -0.092132627 -2.1925241 -388.62038 0 1252200 -388.62038 -388.62038 -0.83817846 -1.1445516 -0.23652221 -1.1334616 -388.62038 0 1252300 -388.62038 -388.62038 3.7105295 3.6177671 4.0846506 3.4291709 -388.62038 0 1252400 -388.62038 -388.62038 0.10833368 0.12381225 0.10101942 0.10016938 -388.62038 0 1252500 -388.62038 -388.62038 0.038600769 -0.0047848469 0.064857982 0.055729172 -388.62038 0 1252600 -388.62038 -388.62038 0.024836086 0.039264133 0.018858223 0.016385903 -388.62038 0 1252700 -388.62038 -388.62038 -0.0027465285 -0.017403386 -0.0018620629 0.011025864 -388.62038 0 1252800 -388.62038 -388.62038 -0.00023486904 -0.00025479417 -0.00024918154 -0.00020063141 -388.62038 0 1252900 -388.62038 -388.62038 -1.4558106e-05 -1.3904527e-05 -1.414848e-05 -1.5621312e-05 -388.62038 0 1253000 -388.62038 -388.62038 -3.4460726e-08 -2.828409e-08 -3.8002663e-08 -3.7095425e-08 -388.62038 0 1253100 -388.62038 -388.62038 -3.0935293e-08 -2.985917e-08 -2.9724114e-08 -3.3222596e-08 -388.62038 0 1253170 -388.62038 -388.62038 -9.852375e-11 4.869441e-10 1.1504079e-11 -7.9401943e-10 -388.62038 0 Loop time of 0.660974 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617047239 -388.620383577 -388.620383577 Force two-norm initial, final = 0.640591 2.46086e-12 Force max component initial, final = 0.46372 9.48563e-13 Final line search alpha, max atom move = 1 9.48563e-13 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.544 | 0.544 | 0.544 | 0.0 | 82.30 Neigh | 0.02491 | 0.02491 | 0.02491 | 0.0 | 3.77 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 3.51 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.13 Other | | 0.06782 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1253170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253170 -388.61706 -388.61706 90.272692 64.323138 -7.7949224 214.28986 -388.61706 0 1253200 -388.61767 -388.61767 -12.92418 -8.0364892 -4.7344104 -26.001639 -388.61767 0 1253300 -388.61805 -388.61805 -0.20158829 -0.40737328 -0.12339868 -0.073992914 -388.61805 0 1253400 -388.61805 -388.61805 -1.4007766 -0.67322802 -2.4283232 -1.1007787 -388.61805 0 1253500 -388.61806 -388.61806 -0.83365279 -0.32562411 -1.5358303 -0.63950397 -388.61806 0 1253600 -388.61806 -388.61806 0.1422067 0.14921396 0.11561473 0.16179141 -388.61806 0 1253700 -388.61806 -388.61806 0.062392059 0.13319523 0.069512658 -0.015531714 -388.61806 0 1253800 -388.61806 -388.61806 0.021645943 -0.0044220661 0.071521336 -0.0021614404 -388.61806 0 1253900 -388.61806 -388.61806 0.0045625408 0.075040757 -0.084055468 0.022702333 -388.61806 0 1254000 -388.61806 -388.61806 2.1675849e-05 4.6330811e-05 3.5173999e-05 -1.6477263e-05 -388.61806 0 1254100 -388.61806 -388.61806 5.9038219e-07 5.4163049e-06 -4.5586593e-06 9.13501e-07 -388.61806 0 1254200 -388.61806 -388.61806 1.9175824e-07 2.0377255e-07 2.1429874e-07 1.5720344e-07 -388.61806 0 1254300 -388.61806 -388.61806 1.0631962e-09 -1.6548604e-09 1.5614514e-09 3.2829977e-09 -388.61806 0 1254332 -388.61806 -388.61806 3.7445081e-09 2.6627384e-09 1.0718243e-08 -2.1474569e-09 -388.61806 0 Loop time of 0.639052 on 1 procs for 1162 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 = -388.617064472 -388.618056015 -388.618056015 Force two-norm initial, final = 0.27113 1.63118e-11 Force max component initial, final = 0.256179 1.28208e-11 Final line search alpha, max atom move = 1 1.28208e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 81.27 Neigh | 0.031348 | 0.031348 | 0.031348 | 0.0 | 4.91 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 3.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.13 Other | | 0.06456 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 122.121 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254332 -388.61934 -388.61934 50.672996 12.485897 0.53661723 138.99647 -388.61934 0 1254400 -388.61962 -388.61962 5.3560422 4.713305 4.9471318 6.4076896 -388.61962 0 1254500 -388.61966 -388.61966 -3.0680929 -3.2196573 -1.8666919 -4.1179294 -388.61966 0 1254600 -388.61966 -388.61966 0.12764541 0.098848345 0.16984578 0.1142421 -388.61966 0 1254700 -388.61966 -388.61966 -0.0019170385 0.0014116148 0.02506949 -0.03223222 -388.61966 0 1254749 -388.61966 -388.61966 0.017122587 0.018294589 0.018896191 0.014176982 -388.61966 0 Loop time of 0.250747 on 1 procs for 417 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 = -388.619339596 -388.619656842 -388.619656842 Force two-norm initial, final = 0.167541 3.63009e-05 Force max component initial, final = 0.166238 2.2609e-05 Final line search alpha, max atom move = 1 2.2609e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19157 | 0.19157 | 0.19157 | 0.0 | 76.40 Neigh | 0.025958 | 0.025958 | 0.025958 | 0.0 | 10.35 Comm | 0.0093198 | 0.0093198 | 0.0093198 | 0.0 | 3.72 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.12 Other | | 0.02355 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254749 -388.62344 -388.62344 -29.700613 -47.058317 16.556853 -58.600374 -388.62344 0 1254800 -388.62367 -388.62367 -2.2231268 -1.0572484 -4.2305508 -1.3815813 -388.62367 0 1254900 -388.62369 -388.62369 -0.11796745 -0.1773595 -0.074075649 -0.10246719 -388.62369 0 1255000 -388.62369 -388.62369 0.11057773 0.21702594 0.05816074 0.056546504 -388.62369 0 1255100 -388.62369 -388.62369 0.12686862 0.136207 0.12817792 0.11622095 -388.62369 0 1255200 -388.62369 -388.62369 0.0011831489 0.012306785 -0.011425028 0.0026676899 -388.62369 0 1255201 -388.62369 -388.62369 -0.0031989234 -0.0049878664 -0.0013258773 -0.0032830265 -388.62369 0 Loop time of 0.248972 on 1 procs for 452 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 = -388.623439619 -388.623690536 -388.623690536 Force two-norm initial, final = 0.0988494 1.15531e-05 Force max component initial, final = 0.070108 5.96676e-06 Final line search alpha, max atom move = 1 5.96676e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20719 | 0.20719 | 0.20719 | 0.0 | 83.22 Neigh | 0.0080607 | 0.0080607 | 0.0080607 | 0.0 | 3.24 Comm | 0.0084128 | 0.0084128 | 0.0084128 | 0.0 | 3.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.12 Other | | 0.02494 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255201 -388.63132 -388.63132 -204.05613 -302.54261 36.52638 -346.15217 -388.63132 0 1255300 -388.63434 -388.63434 -5.9469537 -6.3684429 -7.0025273 -4.4698909 -388.63434 0 1255400 -388.63466 -388.63466 -2.4521857 -4.6859132 -1.2199517 -1.4506922 -388.63466 0 1255500 -388.6347 -388.6347 0.25354351 -4.0797878 -0.22865579 5.0690741 -388.6347 0 1255600 -388.63471 -388.63471 -0.05659614 -0.067780058 0.070729339 -0.1727377 -388.63471 0 1255700 -388.63471 -388.63471 0.82448992 0.76223321 1.2425311 0.46870543 -388.63471 0 1255800 -388.63471 -388.63471 0.00076853563 0.0018900845 -0.0016911564 0.0021066787 -388.63471 0 1255900 -388.63471 -388.63471 0.0060097569 0.0053942367 0.0048794407 0.0077555933 -388.63471 0 1256000 -388.63471 -388.63471 1.8593923e-05 4.1373708e-05 -1.8663519e-06 1.6274411e-05 -388.63471 0 1256100 -388.63471 -388.63471 -1.9819623e-07 2.6001292e-08 -1.0057065e-07 -5.2001932e-07 -388.63471 0 1256200 -388.63471 -388.63471 -8.8580293e-09 -7.0921902e-09 -1.0817461e-08 -8.6644368e-09 -388.63471 0 1256241 -388.63471 -388.63471 3.0206933e-09 7.1011475e-09 9.0947698e-09 -7.1338374e-09 -388.63471 0 Loop time of 0.602346 on 1 procs for 1040 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631322506 -388.634711923 -388.634711923 Force two-norm initial, final = 0.559942 1.70433e-11 Force max component initial, final = 0.414069 1.08616e-11 Final line search alpha, max atom move = 1 1.08616e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47311 | 0.47311 | 0.47311 | 0.0 | 78.54 Neigh | 0.049757 | 0.049757 | 0.049757 | 0.0 | 8.26 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 3.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.13 Other | | 0.05695 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256241 -388.66277 -388.66277 -144.72418 -235.6571 19.317114 -217.83254 -388.66277 0 1256300 -388.66745 -388.66745 -46.672865 -36.462811 -37.698084 -65.8577 -388.66745 0 1256400 -388.66842 -388.66842 4.3774317 4.8783687 4.4988347 3.7550917 -388.66842 0 1256500 -388.6685 -388.6685 -0.95535603 -0.95420712 -0.9809034 -0.93095758 -388.6685 0 1256600 -388.6685 -388.6685 0.10236653 0.1421273 0.11711237 0.047859922 -388.6685 0 1256700 -388.6685 -388.6685 0.17819731 0.18608202 0.19098097 0.15752894 -388.6685 0 1256800 -388.6685 -388.6685 -0.026039126 -0.093376261 -0.0048113124 0.020070194 -388.6685 0 1256900 -388.6685 -388.6685 -0.019511666 -0.042261578 0.012301131 -0.028574551 -388.6685 0 1256987 -388.6685 -388.6685 -0.011336527 -0.032837258 -0.00091401388 -0.00025830874 -388.6685 0 Loop time of 0.453899 on 1 procs for 746 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 = -388.662768281 -388.668501481 -388.668501481 Force two-norm initial, final = 0.401294 4.2135e-05 Force max component initial, final = 0.281546 3.91916e-05 Final line search alpha, max atom move = 1 3.91916e-05 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34055 | 0.34055 | 0.34055 | 0.0 | 75.03 Neigh | 0.054444 | 0.054444 | 0.054444 | 0.0 | 11.99 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 3.74 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04128 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 191 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256987 -388.71592 -388.71592 -140.31323 -137.53773 6.9367654 -290.33874 -388.71592 0 1257000 -388.71909 -388.71909 -10.176414 -28.667752 -37.826602 35.965112 -388.71909 0 1257100 -388.72124 -388.72124 6.6678847 -6.5944196 6.1256788 20.472395 -388.72124 0 1257200 -388.7213 -388.7213 -4.8673834 -11.51144 -2.8309412 -0.25976899 -388.7213 0 1257300 -388.72131 -388.72131 -0.060382113 -0.092880257 -0.3825829 0.29431681 -388.72131 0 1257400 -388.72131 -388.72131 0.0017527195 0.0017766282 0.0038541761 -0.00037264565 -388.72131 0 1257500 -388.72131 -388.72131 0.0046239835 0.0032777973 0.023870216 -0.013276063 -388.72131 0 1257600 -388.72131 -388.72131 0.0047962098 0.0097437851 0.0022468583 0.002397986 -388.72131 0 1257700 -388.72131 -388.72131 0.00047926285 0.00015830578 0.0013684414 -8.8958594e-05 -388.72131 0 1257800 -388.72131 -388.72131 -9.930377e-06 8.444212e-05 4.4853089e-05 -0.00015908634 -388.72131 0 1257900 -388.72131 -388.72131 -3.7960459e-07 -6.5321039e-07 -1.9050214e-07 -2.9510124e-07 -388.72131 0 1258000 -388.72131 -388.72131 3.4820362e-08 5.8211631e-08 2.4792924e-08 2.1456532e-08 -388.72131 0 1258005 -388.72131 -388.72131 -4.0223573e-09 2.5281547e-09 -1.6730627e-08 2.1354009e-09 -388.72131 0 Loop time of 0.597787 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 = -388.715919382 -388.721309523 -388.721309523 Force two-norm initial, final = 0.410665 3.18021e-11 Force max component initial, final = 0.346501 1.99481e-11 Final line search alpha, max atom move = 1 1.99481e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46765 | 0.46765 | 0.46765 | 0.0 | 78.23 Neigh | 0.051949 | 0.051949 | 0.051949 | 0.0 | 8.69 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.60 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05586 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 182 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258005 -388.78587 -388.78587 -203.70613 -163.00818 -47.713024 -400.39719 -388.78587 0 1258100 -388.79147 -388.79147 14.755797 10.105827 14.80678 19.354783 -388.79147 0 1258200 -388.79155 -388.79155 -1.8051777 3.2719238 -3.5098127 -5.1776442 -388.79155 0 1258300 -388.79156 -388.79156 -0.53372793 -1.3834595 -0.82133588 0.60361163 -388.79156 0 1258400 -388.79156 -388.79156 -0.0087505563 -0.078674185 0.13164948 -0.079226965 -388.79156 0 1258500 -388.79156 -388.79156 -0.0008832556 -0.00093871828 -0.00093794323 -0.00077310528 -388.79156 0 1258571 -388.79156 -388.79156 -0.00076984142 -0.00056119263 -0.00083583008 -0.00091250156 -388.79156 0 Loop time of 0.352387 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 = -388.785867855 -388.791564882 -388.791564882 Force two-norm initial, final = 0.551049 1.62233e-06 Force max component initial, final = 0.477494 1.08831e-06 Final line search alpha, max atom move = 1 1.08831e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.262 | 0.262 | 0.262 | 0.0 | 74.35 Neigh | 0.045038 | 0.045038 | 0.045038 | 0.0 | 12.78 Comm | 0.013159 | 0.013159 | 0.013159 | 0.0 | 3.73 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.11 Other | | 0.03174 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258571 -388.86935 -388.86935 -281.71634 -219.06306 -120.95173 -505.13425 -388.86935 0 1258600 -388.87536 -388.87536 6.2067335 8.3613317 17.225885 -6.9670166 -388.87536 0 1258700 -388.87615 -388.87615 -18.953919 -15.55181 -20.909398 -20.400549 -388.87615 0 1258800 -388.87617 -388.87617 3.5613393 3.1867226 3.0128856 4.4844097 -388.87617 0 1258900 -388.87617 -388.87617 -0.17684273 0.37204849 -0.11628797 -0.7862887 -388.87617 0 1259000 -388.87617 -388.87617 0.16315458 0.20504878 0.10718197 0.17723298 -388.87617 0 1259100 -388.87617 -388.87617 0.02192401 0.059252551 -0.021686051 0.028205531 -388.87617 0 1259200 -388.87617 -388.87617 -0.00035166218 -0.024524418 0.013720643 0.0097487882 -388.87617 0 1259300 -388.87617 -388.87617 -0.012182387 -0.015016004 -0.0076630378 -0.013868118 -388.87617 0 1259400 -388.87617 -388.87617 1.9555793e-05 4.4203695e-06 2.7953284e-05 2.6293724e-05 -388.87617 0 1259500 -388.87617 -388.87617 -8.573566e-08 -5.6604327e-08 -4.1088125e-08 -1.5951453e-07 -388.87617 0 1259501 -388.87617 -388.87617 1.3796204e-09 -1.699415e-10 -3.3981076e-09 7.7069102e-09 -388.87617 0 Loop time of 0.542155 on 1 procs for 930 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869347685 -388.876169003 -388.876169003 Force two-norm initial, final = 0.708593 4.2433e-11 Force max component initial, final = 0.602023 1.062e-11 Final line search alpha, max atom move = 1 1.062e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 78.81 Neigh | 0.043086 | 0.043086 | 0.043086 | 0.0 | 7.95 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 3.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Other | | 0.05149 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 146 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259501 -388.96694 -388.96694 -382.49337 -347.34194 -166.79965 -633.33854 -388.96694 0 1259600 -388.97711 -388.97711 -30.758384 -34.601244 -26.808171 -30.865737 -388.97711 0 1259700 -388.9773 -388.9773 2.397943 2.113026 2.9056968 2.1751063 -388.9773 0 1259800 -388.9773 -388.9773 -1.0664766 -0.82712222 -1.3271608 -1.0451469 -388.9773 0 1259900 -388.9773 -388.9773 -0.10578608 -0.14042482 -0.28784945 0.11091602 -388.9773 0 1260000 -388.9773 -388.9773 -0.0028742496 0.011353756 -0.027058366 0.0070818607 -388.9773 0 1260100 -388.9773 -388.9773 5.8349367e-06 -0.00031331884 5.906229e-05 0.00027176136 -388.9773 0 1260200 -388.9773 -388.9773 -4.9728738e-07 2.8704632e-06 -2.0389209e-06 -2.3234044e-06 -388.9773 0 1260300 -388.9773 -388.9773 -6.9751002e-10 3.4118612e-09 -1.3385994e-08 7.8816033e-09 -388.9773 0 1260367 -388.9773 -388.9773 2.4109549e-09 -8.2574907e-09 6.9722689e-09 8.5180866e-09 -388.9773 0 Loop time of 0.501408 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96694498 -388.977302998 -388.977302998 Force two-norm initial, final = 0.922644 1.66833e-11 Force max component initial, final = 0.754307 1.01454e-11 Final line search alpha, max atom move = 1 1.01454e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39908 | 0.39908 | 0.39908 | 0.0 | 79.59 Neigh | 0.037181 | 0.037181 | 0.037181 | 0.0 | 7.42 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 3.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.13 Other | | 0.04693 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260367 -389.08517 -389.08517 -414.94099 -262.83468 -114.45014 -867.53816 -389.08517 0 1260400 -389.09542 -389.09542 -57.424691 -14.799608 -177.21075 19.736282 -389.09542 0 1260500 -389.09624 -389.09624 -3.6976398 -4.6391259 5.4826994 -11.936493 -389.09624 0 1260600 -389.09624 -389.09624 -1.620214 4.0500907 -10.39993 1.4891979 -389.09624 0 1260700 -389.09624 -389.09624 -0.054037505 -0.043445019 -0.06213255 -0.056534946 -389.09624 0 1260800 -389.09624 -389.09624 -0.053125671 -0.064940554 -0.040874675 -0.053561783 -389.09624 0 1260900 -389.09624 -389.09624 0.012217954 0.0051061834 0.012431207 0.019116473 -389.09624 0 1261000 -389.09624 -389.09624 -0.0005217798 0.0011907558 -0.0018891059 -0.00086698934 -389.09624 0 1261100 -389.09624 -389.09624 -0.00014034094 0.00037528236 0.00033648856 -0.0011327937 -389.09624 0 1261181 -389.09624 -389.09624 1.1658914e-07 4.7912891e-07 -4.0694793e-07 2.7758644e-07 -389.09624 0 Loop time of 0.471379 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085171977 -389.096244299 -389.096244299 Force two-norm initial, final = 1.12801 1.34324e-09 Force max component initial, final = 1.03226 5.69615e-10 Final line search alpha, max atom move = 1 5.69615e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37901 | 0.37901 | 0.37901 | 0.0 | 80.41 Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 6.70 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04385 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261181 -389.20891 -389.20891 -353.03634 -148.916 -141.03422 -769.15879 -389.20891 0 1261200 -389.21656 -389.21656 29.5426 12.222203 18.916919 57.488679 -389.21656 0 1261300 -389.21759 -389.21759 2.1426271 7.8564195 -0.12786198 -1.3006763 -389.21759 0 1261400 -389.21762 -389.21762 0.28719794 0.043371463 0.76876481 0.049457544 -389.21762 0 1261500 -389.21762 -389.21762 0.61600517 0.693368 1.273172 -0.11852453 -389.21762 0 1261600 -389.21762 -389.21762 0.010868203 0.0019760143 0.041625508 -0.010996912 -389.21762 0 1261691 -389.21762 -389.21762 -0.0082249385 -0.0011550831 0.0029441229 -0.026463855 -389.21762 0 Loop time of 0.308668 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208913068 -389.217622768 -389.217622768 Force two-norm initial, final = 0.992378 6.54883e-05 Force max component initial, final = 0.914491 3.1469e-05 Final line search alpha, max atom move = 1 3.1469e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23775 | 0.23775 | 0.23775 | 0.0 | 77.02 Neigh | 0.031793 | 0.031793 | 0.031793 | 0.0 | 10.30 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 3.57 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.14 Other | | 0.02762 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 110 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 : 1261691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261691 -389.32276 -389.32276 -263.67815 -81.164407 -97.278775 -612.59127 -389.32276 0 1261700 -389.32731 -389.32731 97.032369 73.761811 72.983515 144.35178 -389.32731 0 1261800 -389.32889 -389.32889 -2.5929127 -2.0822629 -3.1818902 -2.514585 -389.32889 0 1261900 -389.32894 -389.32894 -0.1255862 -0.20608246 -0.24281101 0.072134861 -389.32894 0 1262000 -389.32894 -389.32894 0.058515232 0.098772668 -0.08732747 0.1641005 -389.32894 0 1262100 -389.32894 -389.32894 -0.19731298 -0.16495045 -0.14900838 -0.27798011 -389.32894 0 1262200 -389.32894 -389.32894 -0.040431626 -0.085241186 -0.062766861 0.02671317 -389.32894 0 1262295 -389.32894 -389.32894 7.9194807e-05 2.8734524e-05 5.3049147e-05 0.00015580075 -389.32894 0 Loop time of 0.353934 on 1 procs for 604 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 = -389.322758077 -389.328941727 -389.328941727 Force two-norm initial, final = 0.790337 5.22611e-07 Force max component initial, final = 0.727921 1.85163e-07 Final line search alpha, max atom move = 1 1.85163e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28182 | 0.28182 | 0.28182 | 0.0 | 79.63 Neigh | 0.027217 | 0.027217 | 0.027217 | 0.0 | 7.69 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 3.43 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.03225 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1262295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262295 -389.41693 -389.41693 -204.1858 -59.364652 -86.734925 -466.45782 -389.41693 0 1262300 -389.4199 -389.4199 -131.05612 -321.53398 -264.06925 192.43487 -389.4199 0 1262400 -389.42113 -389.42113 3.269211 1.3991795 6.8602004 1.548253 -389.42113 0 1262500 -389.42115 -389.42115 -0.053267334 -0.1113858 0.0061261844 -0.054542387 -389.42115 0 1262600 -389.42115 -389.42115 0.0041340005 -0.48273361 0.37774792 0.11738769 -389.42115 0 1262700 -389.42115 -389.42115 -0.13192143 -0.17123877 -0.068643872 -0.15588165 -389.42115 0 1262800 -389.42115 -389.42115 -9.6343429e-05 0.014155729 -0.0042656518 -0.010179107 -389.42115 0 1262900 -389.42115 -389.42115 -0.0005963116 -0.00095065719 -0.00070782412 -0.00013045348 -389.42115 0 1263000 -389.42115 -389.42115 -2.7372838e-05 -0.0001525083 0.00035950533 -0.00028911554 -389.42115 0 1263100 -389.42115 -389.42115 -7.3054682e-08 -3.5789331e-08 -3.016896e-07 1.1831489e-07 -389.42115 0 1263200 -389.42115 -389.42115 2.1022474e-07 2.4416121e-07 1.8064439e-07 2.0586863e-07 -389.42115 0 1263235 -389.42115 -389.42115 -2.7088935e-08 -3.6384139e-08 -2.8391791e-08 -1.6490876e-08 -389.42115 0 Loop time of 0.53939 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41693139 -389.421154665 -389.421154665 Force two-norm initial, final = 0.610307 7.96375e-11 Force max component initial, final = 0.55405 4.31944e-11 Final line search alpha, max atom move = 1 4.31944e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43764 | 0.43764 | 0.43764 | 0.0 | 81.14 Neigh | 0.032852 | 0.032852 | 0.032852 | 0.0 | 6.09 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 3.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.05 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263235 -389.48794 -389.48794 -132.6157 -16.080925 -104.2496 -277.51657 -389.48794 0 1263300 -389.48997 -389.48997 0.18428014 -1.0760983 1.4562672 0.1726715 -389.48997 0 1263400 -389.49 -389.49 -1.406902 -2.0490585 -1.3046225 -0.86702506 -389.49 0 1263500 -389.49 -389.49 -0.36859838 -0.30382692 -0.1527256 -0.64924261 -389.49 0 1263600 -389.49 -389.49 -0.049379259 -0.014909414 0.12104778 -0.25427615 -389.49 0 1263700 -389.49 -389.49 -0.25580628 -0.36163485 -0.13929934 -0.26648464 -389.49 0 1263800 -389.49 -389.49 -0.084009866 -0.046489125 -0.099259064 -0.10628141 -389.49 0 1263834 -389.49 -389.49 -0.019445371 -0.045552578 -0.0085371224 -0.0042464139 -389.49 0 Loop time of 0.337969 on 1 procs for 599 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 = -389.487936789 -389.490004453 -389.490004453 Force two-norm initial, final = 0.387749 6.34755e-05 Force max component initial, final = 0.329517 5.40675e-05 Final line search alpha, max atom move = 1 5.40675e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28278 | 0.28278 | 0.28278 | 0.0 | 83.67 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 3.06 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.32 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.14 Other | | 0.03305 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263834 -389.52807 -389.52807 -64.197615 60.919534 -37.105994 -216.40638 -389.52807 0 1263900 -389.52871 -389.52871 -0.70266265 -0.60704373 7.4157302 -8.9166744 -389.52871 0 1264000 -389.52873 -389.52873 0.022574033 -0.45594577 0.72638454 -0.20271666 -389.52873 0 1264100 -389.52873 -389.52873 0.078857377 0.078355414 0.11339964 0.044817074 -389.52873 0 1264200 -389.52873 -389.52873 0.50316559 0.77027386 0.580132 0.1590909 -389.52873 0 1264300 -389.52873 -389.52873 0.00033848424 -0.0072097941 0.004342565 0.0038826818 -389.52873 0 1264371 -389.52873 -389.52873 -9.2318856e-06 0.00012578163 -4.0745148e-05 -0.00011273214 -389.52873 0 Loop time of 0.300016 on 1 procs for 537 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 = -389.528068477 -389.528725881 -389.528725881 Force two-norm initial, final = 0.282311 2.20643e-07 Force max component initial, final = 0.256899 1.49276e-07 Final line search alpha, max atom move = 1 1.49276e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25053 | 0.25053 | 0.25053 | 0.0 | 83.51 Neigh | 0.0096946 | 0.0096946 | 0.0096946 | 0.0 | 3.23 Comm | 0.0099468 | 0.0099468 | 0.0099468 | 0.0 | 3.32 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.13 Other | | 0.02941 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1264371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264371 -389.53272 -389.53272 53.663571 86.33576 30.916846 43.738107 -389.53272 0 1264400 -389.5328 -389.5328 -1.0745646 -0.96332948 -1.0917256 -1.1686386 -389.5328 0 1264500 -389.53281 -389.53281 -0.026569057 0.017592516 -0.015911154 -0.081388532 -389.53281 0 1264600 -389.53281 -389.53281 -0.00054862087 -0.00015430835 -0.0010217611 -0.00046979311 -389.53281 0 1264698 -389.53281 -389.53281 -6.4154108e-05 0.00014134287 0.0005434974 -0.00087730259 -389.53281 0 Loop time of 0.178126 on 1 procs for 327 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 = -389.532718605 -389.532806173 -389.532806173 Force two-norm initial, final = 0.125993 1.24279e-06 Force max component initial, final = 0.102481 1.04143e-06 Final line search alpha, max atom move = 1 1.04143e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15186 | 0.15186 | 0.15186 | 0.0 | 85.26 Neigh | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 1.33 Comm | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 3.30 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.14 Other | | 0.01774 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1264698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264698 -389.50627 -389.50627 75.653845 44.987645 49.313615 132.66028 -389.50627 0 1264700 -389.5063 -389.5063 -5.135919 50.198825 44.405283 -110.01187 -389.5063 0 1264800 -389.5069 -389.5069 -1.2506063 -0.95448967 -0.648266 -2.1490632 -389.5069 0 1264900 -389.5069 -389.5069 -0.061828312 -0.085183365 -0.12891781 0.028616237 -389.5069 0 1264982 -389.5069 -389.5069 -0.046641719 -0.019011667 -0.075899526 -0.045013965 -389.5069 0 Loop time of 0.165096 on 1 procs for 284 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 = -389.506265752 -389.506902125 -389.506902125 Force two-norm initial, final = 0.201859 0.000115216 Force max component initial, final = 0.157478 9.01068e-05 Final line search alpha, max atom move = 1 9.01068e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13331 | 0.13331 | 0.13331 | 0.0 | 80.75 Neigh | 0.0098975 | 0.0098975 | 0.0098975 | 0.0 | 5.99 Comm | 0.0056989 | 0.0056989 | 0.0056989 | 0.0 | 3.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.12 Other | | 0.01595 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1264982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264982 -389.45764 -389.45764 104.02349 10.583876 71.643611 229.84297 -389.45764 0 1265000 -389.45882 -389.45882 -51.364659 -48.191652 -44.052773 -61.849552 -389.45882 0 1265100 -389.45891 -389.45891 3.6766285 3.1426915 2.8422608 5.0449331 -389.45891 0 1265200 -389.45892 -389.45892 0.35042528 0.85244656 0.26697155 -0.068142259 -389.45892 0 1265300 -389.45892 -389.45892 0.050057211 0.091522384 0.0081239775 0.050525273 -389.45892 0 1265400 -389.45892 -389.45892 -0.0017217819 -0.0024520325 -0.0011414937 -0.0015718195 -389.45892 0 1265500 -389.45892 -389.45892 -0.00029534267 -0.00067419406 7.2573002e-05 -0.00028440695 -389.45892 0 1265600 -389.45892 -389.45892 5.5548859e-06 4.9586987e-06 4.8073596e-06 6.8985995e-06 -389.45892 0 1265700 -389.45892 -389.45892 8.1375383e-08 7.0214094e-08 6.4648146e-08 1.0926391e-07 -389.45892 0 1265739 -389.45892 -389.45892 -1.0251733e-07 -1.1700477e-07 -8.2948611e-08 -1.0759862e-07 -389.45892 0 Loop time of 0.431936 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457636607 -389.458915215 -389.458915215 Force two-norm initial, final = 0.317574 2.49357e-10 Force max component initial, final = 0.272872 1.38941e-10 Final line search alpha, max atom move = 1 1.38941e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35511 | 0.35511 | 0.35511 | 0.0 | 82.21 Neigh | 0.019051 | 0.019051 | 0.019051 | 0.0 | 4.41 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 3.43 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.13 Other | | 0.04228 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1265739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265739 -389.39547 -389.39547 134.30834 -22.487175 91.042775 334.36942 -389.39547 0 1265800 -389.39734 -389.39734 19.557548 3.8897871 12.025774 42.757083 -389.39734 0 1265900 -389.39737 -389.39737 -0.25618489 -0.2139767 -0.40774422 -0.14683374 -389.39737 0 1266000 -389.39737 -389.39737 0.33945672 0.43474585 0.34863707 0.23498725 -389.39737 0 1266100 -389.39737 -389.39737 0.027258504 -0.03422794 0.12939986 -0.013396404 -389.39737 0 1266200 -389.39737 -389.39737 -0.050518926 -0.035210258 -0.061224209 -0.055122313 -389.39737 0 1266300 -389.39737 -389.39737 -0.0017925061 0.0035675213 -0.0062594746 -0.0026855651 -389.39737 0 1266400 -389.39737 -389.39737 -0.0073148947 0.0013878622 -0.011353683 -0.011978864 -389.39737 0 1266500 -389.39737 -389.39737 -3.2723846e-05 -0.00016321609 -0.00075393524 0.00081897979 -389.39737 0 1266600 -389.39737 -389.39737 -7.914415e-08 -6.6842542e-08 -1.0524975e-07 -6.5340163e-08 -389.39737 0 1266700 -389.39737 -389.39737 -5.6424972e-08 -1.5971299e-08 -1.0278705e-07 -5.0516573e-08 -389.39737 0 1266771 -389.39737 -389.39737 9.3013017e-10 -2.7682598e-10 -1.3594459e-09 4.4266624e-09 -389.39737 0 Loop time of 0.579801 on 1 procs for 1032 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 = -389.395474855 -389.397367667 -389.397367667 Force two-norm initial, final = 0.442739 9.67344e-12 Force max component initial, final = 0.397025 5.2556e-12 Final line search alpha, max atom move = 1 5.2556e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48326 | 0.48326 | 0.48326 | 0.0 | 83.35 Neigh | 0.018817 | 0.018817 | 0.018817 | 0.0 | 3.25 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 3.39 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.13 Other | | 0.0572 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1266771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266771 -389.32915 -389.32915 128.62499 -52.817397 77.270986 361.42139 -389.32915 0 1266800 -389.33093 -389.33093 -1.7160862 3.2790901 1.7324045 -10.159753 -389.33093 0 1266900 -389.33108 -389.33108 -2.5523193 -5.791168 -1.2655966 -0.60019332 -389.33108 0 1267000 -389.33108 -389.33108 0.35547396 0.25631031 0.695373 0.11473857 -389.33108 0 1267100 -389.33108 -389.33108 0.39483675 0.36455215 0.89154357 -0.071585475 -389.33108 0 1267200 -389.33108 -389.33108 -0.20773678 -0.22439072 -0.20940425 -0.18941538 -389.33108 0 1267300 -389.33108 -389.33108 -0.0026477951 -0.04670348 0.0072811369 0.031478958 -389.33108 0 1267400 -389.33108 -389.33108 0.014561548 0.013093924 0.016182046 0.014408673 -389.33108 0 1267500 -389.33108 -389.33108 -2.4057718e-05 0.0016638862 -0.00065163523 -0.0010844241 -389.33108 0 1267600 -389.33108 -389.33108 2.1508557e-05 2.0955935e-05 2.2590203e-05 2.0979533e-05 -389.33108 0 1267700 -389.33108 -389.33108 2.2371612e-07 2.8865255e-07 5.0528836e-07 -1.2279255e-07 -389.33108 0 1267791 -389.33108 -389.33108 4.5663712e-09 8.0621296e-09 5.8306669e-09 -1.9368301e-10 -389.33108 0 Loop time of 0.571841 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329150331 -389.331080351 -389.331080351 Force two-norm initial, final = 0.471154 1.4105e-11 Force max component initial, final = 0.42923 9.57781e-12 Final line search alpha, max atom move = 1 9.57781e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47771 | 0.47771 | 0.47771 | 0.0 | 83.54 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.22 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 3.31 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05599 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1267791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267791 -389.26567 -389.26567 105.22118 -72.117469 58.525454 329.25557 -389.26567 0 1267800 -389.26678 -389.26678 30.084386 30.56163 31.112733 28.578794 -389.26678 0 1267900 -389.26717 -389.26717 -7.3329219 -13.222467 -1.9555144 -6.8207843 -389.26717 0 1268000 -389.26718 -389.26718 0.31243635 -0.29714426 0.39576895 0.83868437 -389.26718 0 1268100 -389.26718 -389.26718 1.4672729 0.64510673 2.2152627 1.5414492 -389.26718 0 1268200 -389.26718 -389.26718 -0.03780553 -0.14233069 0.18728702 -0.15837291 -389.26718 0 1268300 -389.26718 -389.26718 -0.022803562 -0.022442436 -0.022659784 -0.023308467 -389.26718 0 1268400 -389.26718 -389.26718 7.4643036e-05 0.00085957272 -1.3555069e-05 -0.00062208854 -389.26718 0 1268500 -389.26718 -389.26718 -5.887585e-06 -6.2766342e-06 -6.8306979e-06 -4.5554229e-06 -389.26718 0 1268600 -389.26718 -389.26718 4.7502175e-09 2.8132134e-09 1.2028973e-08 -5.9153368e-10 -389.26718 0 1268690 -389.26718 -389.26718 4.3179788e-09 4.0187524e-09 9.4540959e-09 -5.1891194e-10 -389.26718 0 Loop time of 0.505928 on 1 procs for 899 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265669234 -389.267180028 -389.267180028 Force two-norm initial, final = 0.429456 1.29935e-11 Force max component initial, final = 0.391106 1.12323e-11 Final line search alpha, max atom move = 1 1.12323e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42032 | 0.42032 | 0.42032 | 0.0 | 83.08 Neigh | 0.018979 | 0.018979 | 0.018979 | 0.0 | 3.75 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 3.33 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.04907 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1268690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268690 -389.21037 -389.21037 104.83665 -33.772224 53.729779 294.55239 -389.21037 0 1268700 -389.2113 -389.2113 -63.588109 -96.605646 -93.704704 -0.45397713 -389.2113 0 1268800 -389.2115 -389.2115 -11.803055 -4.8984289 -14.332685 -16.178053 -389.2115 0 1268900 -389.21151 -389.21151 -0.32430194 -1.8279984 0.71468861 0.14040394 -389.21151 0 1269000 -389.21151 -389.21151 -0.0079503938 0.020852677 -0.008500914 -0.036202945 -389.21151 0 1269100 -389.21151 -389.21151 -0.0057501745 -0.0046533845 -0.0086767629 -0.0039203762 -389.21151 0 1269200 -389.21151 -389.21151 -0.00085887101 0.00015274693 -0.0014923988 -0.0012369612 -389.21151 0 1269300 -389.21151 -389.21151 2.0164693e-07 9.5422218e-07 1.7823906e-06 -2.131672e-06 -389.21151 0 1269400 -389.21151 -389.21151 -2.2654465e-08 -7.6086536e-08 1.9483471e-07 -1.8671157e-07 -389.21151 0 1269500 -389.21151 -389.21151 1.7207133e-08 2.7487729e-08 5.9067073e-08 -3.4933404e-08 -389.21151 0 1269593 -389.21151 -389.21151 -3.7770729e-09 -2.204357e-09 -4.1503822e-09 -4.9764795e-09 -389.21151 0 Loop time of 0.51599 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210367881 -389.211508159 -389.211508159 Force two-norm initial, final = 0.37712 1.07423e-11 Force max component initial, final = 0.349943 5.91169e-12 Final line search alpha, max atom move = 1 5.91169e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42405 | 0.42405 | 0.42405 | 0.0 | 82.18 Neigh | 0.024271 | 0.024271 | 0.024271 | 0.0 | 4.70 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.04951 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 84 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 : 1269593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269593 -389.16748 -389.16748 117.03771 38.445258 40.737462 271.93041 -389.16748 0 1269600 -389.16807 -389.16807 -4.5065631 -3.6234981 -6.7406 -3.1555913 -389.16807 0 1269700 -389.16835 -389.16835 -1.5240203 -1.180619 1.3345373 -4.7259793 -389.16835 0 1269800 -389.16835 -389.16835 0.70933842 0.76425447 0.75930541 0.6044554 -389.16835 0 1269900 -389.16836 -389.16836 -0.76655001 -2.3888538 -0.52985748 0.61906123 -389.16836 0 1270000 -389.16836 -389.16836 -0.013738836 -0.011168836 -0.010115768 -0.019931903 -389.16836 0 1270100 -389.16836 -389.16836 0.00010593117 0.00017782921 -0.00020316602 0.00034313033 -389.16836 0 1270200 -389.16836 -389.16836 5.588821e-05 4.8957531e-05 6.0187314e-05 5.8519784e-05 -389.16836 0 1270300 -389.16836 -389.16836 1.7776269e-08 4.3657731e-07 7.0737832e-08 -4.5398634e-07 -389.16836 0 1270400 -389.16836 -389.16836 -3.4880315e-08 -1.4501431e-08 -5.7363467e-08 -3.2776047e-08 -389.16836 0 1270500 -389.16836 -389.16836 -1.2460783e-08 -1.1729625e-08 -1.28447e-08 -1.2808022e-08 -389.16836 0 1270515 -389.16836 -389.16836 -7.1949297e-09 -8.8913665e-09 -5.5776119e-09 -7.1158105e-09 -389.16836 0 Loop time of 0.516673 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167479186 -389.168355454 -389.168355454 Force two-norm initial, final = 0.345357 1.76907e-11 Force max component initial, final = 0.323121 1.05667e-11 Final line search alpha, max atom move = 1 1.05667e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43196 | 0.43196 | 0.43196 | 0.0 | 83.60 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.22 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 3.30 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.05022 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1270515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270515 -389.13529 -389.13529 65.927264 -19.129242 6.7832398 210.12779 -389.13529 0 1270600 -389.13577 -389.13577 2.3551597 -2.489929 3.3719049 6.1835031 -389.13577 0 1270700 -389.13577 -389.13577 0.11722557 0.064914815 0.1943719 0.092390006 -389.13577 0 1270800 -389.13577 -389.13577 0.00053117429 -0.0015049068 -0.0092447703 0.0123432 -389.13577 0 1270900 -389.13577 -389.13577 0.0037741033 -0.0036299159 0.00040286783 0.014549358 -389.13577 0 1271000 -389.13577 -389.13577 -7.8514016e-05 -8.3673912e-05 -8.3447109e-05 -6.8421026e-05 -389.13577 0 1271100 -389.13577 -389.13577 -2.1204082e-08 -5.2948946e-09 -2.6919179e-08 -3.1398173e-08 -389.13577 0 1271200 -389.13577 -389.13577 1.9454879e-08 1.3051986e-08 2.0622275e-08 2.4690375e-08 -389.13577 0 1271300 -389.13577 -389.13577 2.4715924e-10 5.5939761e-10 -1.605322e-09 1.7874021e-09 -389.13577 0 1271349 -389.13577 -389.13577 -2.3209487e-10 1.7901605e-09 -4.5053865e-09 2.0189414e-09 -389.13577 0 Loop time of 0.467879 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135292413 -389.135774961 -389.135774961 Force two-norm initial, final = 0.261188 6.33068e-12 Force max component initial, final = 0.249727 5.35545e-12 Final line search alpha, max atom move = 1 5.35545e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 83.38 Neigh | 0.015704 | 0.015704 | 0.015704 | 0.0 | 3.36 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 3.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.13 Other | | 0.04576 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 54 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 : 1271349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271349 -389.11395 -389.11395 128.13784 148.91346 16.972938 218.52711 -389.11395 0 1271400 -389.11439 -389.11439 -9.5584101 -19.158456 -10.403069 0.88629527 -389.11439 0 1271500 -389.1144 -389.1144 1.1196593 0.73820872 1.4095072 1.2112621 -389.1144 0 1271600 -389.1144 -389.1144 0.15595119 -0.14285424 0.18106169 0.42964611 -389.1144 0 1271700 -389.1144 -389.1144 0.12534652 0.17203425 0.13892407 0.065081242 -389.1144 0 1271744 -389.1144 -389.1144 -0.0087183754 -0.066272385 0.023495532 0.016621727 -389.1144 0 Loop time of 0.228511 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113949316 -389.114402619 -389.114402619 Force two-norm initial, final = 0.32118 0.000124631 Force max component initial, final = 0.259737 7.87725e-05 Final line search alpha, max atom move = 1 7.87725e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18509 | 0.18509 | 0.18509 | 0.0 | 81.00 Neigh | 0.013045 | 0.013045 | 0.013045 | 0.0 | 5.71 Comm | 0.0078931 | 0.0078931 | 0.0078931 | 0.0 | 3.45 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.13 Other | | 0.02215 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 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 : 1271744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271744 -389.10475 -389.10475 74.683344 61.900299 6.8968842 155.25285 -389.10475 0 1271800 -389.1049 -389.1049 -1.250723 -3.7561449 -1.1062181 1.1101941 -389.1049 0 1271900 -389.10491 -389.10491 -0.05789554 0.34360789 -0.00069676109 -0.51659774 -389.10491 0 1272000 -389.10491 -389.10491 -0.019525818 -0.09917851 -0.099152651 0.13975371 -389.10491 0 1272100 -389.10491 -389.10491 4.6009003e-05 0.0069146043 -0.0027812984 -0.0039952789 -389.10491 0 1272200 -389.10491 -389.10491 -0.0020685448 -0.031715676 0.01206402 0.013446022 -389.10491 0 1272300 -389.10491 -389.10491 -0.00011251221 -0.00028753631 -0.00056564345 0.00051564314 -389.10491 0 1272400 -389.10491 -389.10491 3.5021704e-07 1.0900828e-06 -1.6723906e-06 1.6329589e-06 -389.10491 0 1272500 -389.10491 -389.10491 -1.8284918e-08 -2.1573897e-08 -3.0388582e-08 -2.8922751e-09 -389.10491 0 1272600 -389.10491 -389.10491 -1.6338059e-09 2.4111781e-09 1.2049069e-09 -8.5175027e-09 -389.10491 0 1272700 -389.10491 -389.10491 -9.3080049e-09 -3.0572192e-09 -7.9523017e-09 -1.6914494e-08 -389.10491 0 1272753 -389.10491 -389.10491 -4.3786148e-09 -1.4366493e-09 1.0649082e-09 -1.2764103e-08 -389.10491 0 Loop time of 0.545597 on 1 procs for 1009 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104752099 -389.104909113 -389.104909113 Force two-norm initial, final = 0.200743 1.5578e-11 Force max component initial, final = 0.184566 1.51735e-11 Final line search alpha, max atom move = 1 1.51735e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46305 | 0.46305 | 0.46305 | 0.0 | 84.87 Neigh | 0.0076509 | 0.0076509 | 0.0076509 | 0.0 | 1.40 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 3.36 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05573 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 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 : 1272753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272753 -389.10433 -389.10433 -23.606621 -122.62153 -17.205354 69.007021 -389.10433 0 1272800 -389.10439 -389.10439 -2.8702054 -3.961452 -3.3515278 -1.2976364 -389.10439 0 1272900 -389.1044 -389.1044 -0.38831719 -3.8871475 3.4834705 -0.76127456 -389.1044 0 1273000 -389.1044 -389.1044 -0.021011332 -0.18271598 -0.075246815 0.1949288 -389.1044 0 1273100 -389.1044 -389.1044 -0.015722731 -0.093848667 0.1072139 -0.060533428 -389.1044 0 1273200 -389.1044 -389.1044 0.0062681111 0.0013036535 0.03066587 -0.013165191 -389.1044 0 1273205 -389.1044 -389.1044 -0.0012876847 -0.0027150612 0.0029950574 -0.0041430505 -389.1044 0 Loop time of 0.248738 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104331317 -389.104395571 -389.104395571 Force two-norm initial, final = 0.17028 7.42973e-06 Force max component initial, final = 0.14579 4.92507e-06 Final line search alpha, max atom move = 1 4.92507e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20772 | 0.20772 | 0.20772 | 0.0 | 83.51 Neigh | 0.0070229 | 0.0070229 | 0.0070229 | 0.0 | 2.82 Comm | 0.0085204 | 0.0085204 | 0.0085204 | 0.0 | 3.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.13 Other | | 0.02509 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 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 : 1273205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273205 -389.11624 -389.11624 -10.103182 -78.275536 -6.2760342 54.242025 -389.11624 0 1273300 -389.11636 -389.11636 0.027888326 0.14675316 0.20761743 -0.27070561 -389.11636 0 1273400 -389.11636 -389.11636 -0.24081116 -0.23852512 -0.25155359 -0.23235476 -389.11636 0 1273500 -389.11636 -389.11636 0.0061089648 0.0023367787 0.019006575 -0.0030164592 -389.11636 0 1273572 -389.11636 -389.11636 0.00030568072 0.00032491397 0.00034827916 0.00024384902 -389.11636 0 Loop time of 0.199369 on 1 procs for 367 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 = -389.116239183 -389.116361817 -389.116361817 Force two-norm initial, final = 0.121762 7.87626e-07 Force max component initial, final = 0.0930632 4.14069e-07 Final line search alpha, max atom move = 1 4.14069e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16786 | 0.16786 | 0.16786 | 0.0 | 84.20 Neigh | 0.0045493 | 0.0045493 | 0.0045493 | 0.0 | 2.28 Comm | 0.0066779 | 0.0066779 | 0.0066779 | 0.0 | 3.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.13 Other | | 0.01999 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273572 -389.13886 -389.13886 50.523048 71.745549 5.4754648 74.348129 -389.13886 0 1273600 -389.13902 -389.13902 -2.3282325 0.24660754 -2.0281427 -5.2031624 -389.13902 0 1273700 -389.13902 -389.13902 -0.24789217 -0.50943901 -0.31481059 0.080573084 -389.13902 0 1273800 -389.13902 -389.13902 0.0067210005 0.10355983 0.073889417 -0.15728624 -389.13902 0 1273900 -389.13902 -389.13902 0.017901621 0.014341135 0.10158745 -0.062223723 -389.13902 0 1274000 -389.13902 -389.13902 0.0010034472 0.00036772369 -0.00022711144 0.0028697294 -389.13902 0 1274040 -389.13902 -389.13902 -0.00071649462 -0.0033797726 -0.0045250549 0.0057553437 -389.13902 0 Loop time of 0.25361 on 1 procs for 468 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 = -389.138864062 -389.139020568 -389.139020568 Force two-norm initial, final = 0.132877 1.02584e-05 Force max component initial, final = 0.0883932 6.8425e-06 Final line search alpha, max atom move = 1 6.8425e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21471 | 0.21471 | 0.21471 | 0.0 | 84.66 Neigh | 0.0045822 | 0.0045822 | 0.0045822 | 0.0 | 1.81 Comm | 0.0083907 | 0.0083907 | 0.0083907 | 0.0 | 3.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.14 Other | | 0.02552 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274040 -389.17346 -389.17346 -23.72042 -35.187522 -29.000767 -6.9729719 -389.17346 0 1274100 -389.1738 -389.1738 0.726087 0.27563889 0.89471527 1.0079068 -389.1738 0 1274200 -389.1738 -389.1738 0.078343098 0.2652623 0.0015358382 -0.031768846 -389.1738 0 1274300 -389.1738 -389.1738 -0.016685181 -0.033084611 -0.058067772 0.041096841 -389.1738 0 1274400 -389.1738 -389.1738 -0.00013827716 -0.0028963385 0.0041460596 -0.0016645525 -389.1738 0 1274500 -389.1738 -389.1738 -1.0730525e-05 -4.9087444e-05 8.154077e-05 -6.4644901e-05 -389.1738 0 1274600 -389.1738 -389.1738 -1.0609032e-05 -2.1837664e-05 -1.1505722e-05 1.5162881e-06 -389.1738 0 1274700 -389.1738 -389.1738 1.3310626e-07 1.1055018e-07 2.1839443e-07 7.0374177e-08 -389.1738 0 1274727 -389.1738 -389.1738 -2.5237948e-08 8.7940004e-08 -6.1576213e-08 -1.0207764e-07 -389.1738 0 Loop time of 0.368896 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17345911 -389.173799197 -389.173799197 Force two-norm initial, final = 0.0935858 1.7682e-10 Force max component initial, final = 0.0418375 1.21359e-10 Final line search alpha, max atom move = 1 1.21359e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31453 | 0.31453 | 0.31453 | 0.0 | 85.26 Neigh | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 1.10 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 3.28 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.14 Other | | 0.03762 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1274727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274727 -389.21846 -389.21846 -90.448466 -6.0474128 -55.217198 -210.08079 -389.21846 0 1274800 -389.21927 -389.21927 1.536936 3.9726096 -0.78171795 1.4199163 -389.21927 0 1274900 -389.21928 -389.21928 0.065350254 0.31952715 -0.13404884 0.010572459 -389.21928 0 1275000 -389.21928 -389.21928 0.13006791 0.3144417 -0.045390853 0.12115289 -389.21928 0 1275100 -389.21928 -389.21928 0.0016549226 -0.016391845 -0.0017228852 0.023079498 -389.21928 0 1275200 -389.21928 -389.21928 -0.003055305 0.007765383 -0.0096568441 -0.0072744537 -389.21928 0 1275300 -389.21928 -389.21928 -0.00018190868 -0.0001641668 -0.000197897 -0.00018366223 -389.21928 0 1275400 -389.21928 -389.21928 -5.4633477e-08 -1.9385022e-07 -5.6553631e-06 5.6853129e-06 -389.21928 0 1275500 -389.21928 -389.21928 -1.1818337e-08 -3.4218076e-07 -6.1873007e-08 3.6859875e-07 -389.21928 0 1275600 -389.21928 -389.21928 2.5757738e-09 5.7664465e-09 -2.1452758e-09 4.1061508e-09 -389.21928 0 1275674 -389.21928 -389.21928 2.0714005e-10 -2.732757e-09 4.0482717e-10 2.94935e-09 -389.21928 0 Loop time of 0.516126 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218455038 -389.219278657 -389.219278657 Force two-norm initial, final = 0.277001 5.04105e-12 Force max component initial, final = 0.249775 3.50673e-12 Final line search alpha, max atom move = 1 3.50673e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43225 | 0.43225 | 0.43225 | 0.0 | 83.75 Neigh | 0.014205 | 0.014205 | 0.014205 | 0.0 | 2.75 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 3.36 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.12 Other | | 0.0516 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275674 -389.2687 -389.2687 -92.000539 9.542713 -62.693809 -222.85052 -389.2687 0 1275700 -389.26968 -389.26968 -24.616252 -63.008921 -5.9382498 -4.9015841 -389.26968 0 1275800 -389.26974 -389.26974 2.4453733 6.8514031 1.3321181 -0.84740143 -389.26974 0 1275900 -389.26974 -389.26974 -0.38643732 -0.94864056 -0.66033558 0.44966419 -389.26974 0 1276000 -389.26974 -389.26974 0.50877949 0.53306413 0.39518818 0.59808616 -389.26974 0 1276100 -389.26974 -389.26974 -0.00062472018 -0.035875788 0.019089237 0.014912391 -389.26974 0 1276200 -389.26974 -389.26974 -0.00033749062 -0.00094880875 0.00019331158 -0.0002569747 -389.26974 0 1276300 -389.26974 -389.26974 -6.1392535e-05 -6.0160701e-05 -4.6235921e-05 -7.7780982e-05 -389.26974 0 1276400 -389.26974 -389.26974 5.7037402e-09 -4.3829997e-08 -4.2080178e-08 1.030214e-07 -389.26974 0 1276486 -389.26974 -389.26974 5.7444048e-09 2.4575997e-08 -9.0969785e-09 1.7541965e-09 -389.26974 0 Loop time of 0.4458 on 1 procs for 812 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 = -389.268703283 -389.269743585 -389.269743585 Force two-norm initial, final = 0.29756 4.26114e-11 Force max component initial, final = 0.264922 2.92101e-11 Final line search alpha, max atom move = 1 2.92101e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37215 | 0.37215 | 0.37215 | 0.0 | 83.48 Neigh | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.01 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Other | | 0.04454 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1276486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276486 -389.31928 -389.31928 -195.41418 -74.528206 -78.129582 -433.58475 -389.31928 0 1276500 -389.3212 -389.3212 7.738531 38.869964 51.732383 -67.386753 -389.3212 0 1276600 -389.32177 -389.32177 1.5126924 -1.8601778 4.7822463 1.6160087 -389.32177 0 1276700 -389.32179 -389.32179 0.29496229 2.046412 -4.2200092 3.0584841 -389.32179 0 1276800 -389.32179 -389.32179 -0.090546705 -0.46594798 0.63845798 -0.44415012 -389.32179 0 1276900 -389.32179 -389.32179 0.0026714524 0.012731153 0.023733036 -0.028449832 -389.32179 0 1277000 -389.32179 -389.32179 0.00049688127 0.00065425125 0.00068695473 0.00014943784 -389.32179 0 1277100 -389.32179 -389.32179 2.4329151e-08 -5.318385e-08 7.2915055e-08 5.3256247e-08 -389.32179 0 1277200 -389.32179 -389.32179 -3.4145014e-08 9.1961485e-08 -1.3915043e-07 -5.5246092e-08 -389.32179 0 1277266 -389.32179 -389.32179 -1.3352718e-08 -1.5498571e-08 -1.6883268e-08 -7.6763139e-09 -389.32179 0 Loop time of 0.442208 on 1 procs for 780 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 = -389.319284955 -389.321791435 -389.321791435 Force two-norm initial, final = 0.54897 2.89521e-11 Force max component initial, final = 0.515371 2.00587e-11 Final line search alpha, max atom move = 1 2.00587e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35879 | 0.35879 | 0.35879 | 0.0 | 81.14 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 5.43 Comm | 0.015464 | 0.015464 | 0.015464 | 0.0 | 3.50 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.14 Other | | 0.04322 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1277266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277266 -389.37057 -389.37057 -192.92345 -75.034262 -81.48785 -422.24824 -389.37057 0 1277300 -389.37263 -389.37263 -17.705487 -5.1161901 -62.376875 14.376603 -389.37263 0 1277400 -389.37287 -389.37287 1.7671925 -2.0201449 8.4471221 -1.1253998 -389.37287 0 1277500 -389.37287 -389.37287 -0.047450867 0.35181965 -0.29597507 -0.19819718 -389.37287 0 1277600 -389.37287 -389.37287 -0.0036809947 -0.081652335 0.14198649 -0.071377142 -389.37287 0 1277693 -389.37287 -389.37287 -1.7049862e-06 -0.00030460455 0.00019994281 9.954678e-05 -389.37287 0 Loop time of 0.245528 on 1 procs for 427 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 = -389.370567849 -389.372868535 -389.372868535 Force two-norm initial, final = 0.536691 4.99488e-07 Force max component initial, final = 0.501721 3.61798e-07 Final line search alpha, max atom move = 1 3.61798e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19415 | 0.19415 | 0.19415 | 0.0 | 79.07 Neigh | 0.018326 | 0.018326 | 0.018326 | 0.0 | 7.46 Comm | 0.0088916 | 0.0088916 | 0.0088916 | 0.0 | 3.62 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.13 Other | | 0.0238 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1277693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277693 -389.41199 -389.41199 -128.72244 -57.566238 -64.209542 -264.39153 -389.41199 0 1277700 -389.41278 -389.41278 -7.7220245 -5.0574187 -4.9306746 -13.17798 -389.41278 0 1277800 -389.41313 -389.41313 3.1728239 5.9790257 -0.23199643 3.7714424 -389.41313 0 1277900 -389.41314 -389.41314 0.21361923 0.57258626 -0.13558041 0.20385183 -389.41314 0 1278000 -389.41314 -389.41314 -0.024783226 -0.18549008 -0.06544957 0.17658997 -389.41314 0 1278100 -389.41314 -389.41314 0.0042349882 0.0050108693 0.001833616 0.0058604794 -389.41314 0 1278200 -389.41314 -389.41314 0.00056636188 0.00058622758 0.00060908118 0.00050377687 -389.41314 0 1278218 -389.41314 -389.41314 7.6620193e-06 6.6254813e-05 3.3543351e-06 -4.662309e-05 -389.41314 0 Loop time of 0.301592 on 1 procs for 525 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 = -389.411988908 -389.41314497 -389.41314497 Force two-norm initial, final = 0.347015 1.58484e-07 Force max component initial, final = 0.314055 7.86803e-08 Final line search alpha, max atom move = 1 7.86803e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23879 | 0.23879 | 0.23879 | 0.0 | 79.18 Neigh | 0.021902 | 0.021902 | 0.021902 | 0.0 | 7.26 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 3.66 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.13 Other | | 0.02939 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1278218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278218 -389.43348 -389.43348 -39.003549 -40.708122 -19.783347 -56.519176 -389.43348 0 1278300 -389.43373 -389.43373 -0.17324251 -0.45832925 0.082871835 -0.14427011 -389.43373 0 1278400 -389.43373 -389.43373 0.16960887 0.13359431 0.20133545 0.17389684 -389.43373 0 1278500 -389.43373 -389.43373 0.030419892 0.031711857 0.033728871 0.025818949 -389.43373 0 1278600 -389.43373 -389.43373 -0.00030078492 -0.00099565937 -0.00045980226 0.00055310689 -389.43373 0 1278700 -389.43373 -389.43373 1.749531e-05 1.8980248e-05 -1.6664533e-05 5.0170214e-05 -389.43373 0 1278800 -389.43373 -389.43373 -1.9830328e-07 1.1104426e-07 2.9077429e-07 -9.967284e-07 -389.43373 0 1278900 -389.43373 -389.43373 -1.4229736e-09 -9.9530667e-09 4.5142674e-10 5.2327193e-09 -389.43373 0 1279000 -389.43373 -389.43373 -8.0809979e-08 -1.0374528e-07 -8.1604463e-08 -5.7080193e-08 -389.43373 0 1279038 -389.43373 -389.43373 3.3956292e-09 7.6818771e-09 3.1226838e-09 -6.1767327e-10 -389.43373 0 Loop time of 0.440931 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433480086 -389.433731415 -389.433731415 Force two-norm initial, final = 0.101877 1.15398e-11 Force max component initial, final = 0.0671223 9.12229e-12 Final line search alpha, max atom move = 1 9.12229e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 84.10 Neigh | 0.0099828 | 0.0099828 | 0.0099828 | 0.0 | 2.26 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.36 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.13 Other | | 0.04463 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279038 -389.43105 -389.43105 -42.997298 -66.925463 3.9496369 -66.01607 -389.43105 0 1279100 -389.43108 -389.43108 0.56679599 0.5913492 0.46355628 0.64548249 -389.43108 0 1279200 -389.43108 -389.43108 -0.037278003 0.021912335 0.38934564 -0.52309198 -389.43108 0 1279300 -389.43108 -389.43108 -0.12032839 -0.034643962 0.11653324 -0.44287444 -389.43108 0 1279400 -389.43108 -389.43108 -0.021449753 -0.076438756 -0.047338893 0.05942839 -389.43108 0 1279500 -389.43108 -389.43108 0.012610326 0.013784023 0.014950231 0.0090967226 -389.43108 0 1279587 -389.43108 -389.43108 0.00017111192 -0.00060797529 0.00048659683 0.00063471422 -389.43108 0 Loop time of 0.291883 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 = -389.43105271 -389.431079942 -389.431079942 Force two-norm initial, final = 0.112068 1.66108e-06 Force max component initial, final = 0.0794743 7.53722e-07 Final line search alpha, max atom move = 1 7.53722e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2477 | 0.2477 | 0.2477 | 0.0 | 84.86 Neigh | 0.0039556 | 0.0039556 | 0.0039556 | 0.0 | 1.36 Comm | 0.009798 | 0.009798 | 0.009798 | 0.0 | 3.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.02999 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1279587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279587 -389.40047 -389.40047 10.909009 -18.536932 48.135175 3.1287841 -389.40047 0 1279600 -389.40092 -389.40092 0.44611888 -11.405797 19.367555 -6.6234014 -389.40092 0 1279700 -389.40092 -389.40092 -0.00090544624 0.0065202364 -0.060416161 0.051179585 -389.40092 0 1279800 -389.40092 -389.40092 -0.00037997598 0.00037808464 0.001718199 -0.0032362116 -389.40092 0 1279900 -389.40092 -389.40092 0.00578025 0.0039069168 0.011286373 0.0021474599 -389.40092 0 1279980 -389.40092 -389.40092 0.00010105455 0.00016265861 -6.7327187e-05 0.00020783223 -389.40092 0 Loop time of 0.208926 on 1 procs for 393 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400467438 -389.400921231 -389.400921231 Force two-norm initial, final = 0.10881 3.38959e-07 Force max component initial, final = 0.0571573 2.46798e-07 Final line search alpha, max atom move = 1 2.46798e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17785 | 0.17785 | 0.17785 | 0.0 | 85.12 Neigh | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 1.05 Comm | 0.0069418 | 0.0069418 | 0.0069418 | 0.0 | 3.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.13 Other | | 0.02162 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1279980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279980 -389.33965 -389.33965 203.69042 153.66179 114.11172 343.29774 -389.33965 0 1280000 -389.34213 -389.34213 -51.166935 -24.754323 -92.161562 -36.584919 -389.34213 0 1280100 -389.34225 -389.34225 -6.4446051 -0.88338809 -9.1110485 -9.3393786 -389.34225 0 1280200 -389.34226 -389.34226 -0.12433652 0.071143541 -0.1000582 -0.34409492 -389.34226 0 1280300 -389.34226 -389.34226 -0.076965874 -0.096718514 -0.13352695 -0.00065215367 -389.34226 0 1280400 -389.34226 -389.34226 0.067446944 0.064311963 0.074710226 0.063318644 -389.34226 0 1280500 -389.34226 -389.34226 0.0065434414 0.010239341 0.0072242205 0.0021667628 -389.34226 0 1280600 -389.34226 -389.34226 1.2592874e-05 1.3863632e-05 1.5226022e-05 8.6889681e-06 -389.34226 0 1280700 -389.34226 -389.34226 -3.694248e-08 8.6758243e-07 -3.0473954e-07 -6.7367033e-07 -389.34226 0 1280787 -389.34226 -389.34226 2.9409785e-08 1.1769531e-08 5.3265127e-08 2.3194697e-08 -389.34226 0 Loop time of 0.4359 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339647625 -389.3422569 -389.3422569 Force two-norm initial, final = 0.507927 7.8073e-11 Force max component initial, final = 0.407648 6.3259e-11 Final line search alpha, max atom move = 1 6.3259e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36375 | 0.36375 | 0.36375 | 0.0 | 83.45 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 2.93 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 3.42 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.04384 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1280787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280787 -389.2544 -389.2544 236.46729 116.27798 57.292618 535.83129 -389.2544 0 1280800 -389.25837 -389.25837 -3.5652646 2.415482 8.3164612 -21.427737 -389.25837 0 1280900 -389.2589 -389.2589 13.561831 3.7684657 14.111087 22.80594 -389.2589 0 1281000 -389.25892 -389.25892 -0.096297638 0.75795078 -0.14947203 -0.89737166 -389.25892 0 1281100 -389.25892 -389.25892 1.2020781 0.72496604 1.8044898 1.0767786 -389.25892 0 1281200 -389.25892 -389.25892 -0.025872655 0.029609457 -0.16606239 0.058834965 -389.25892 0 1281300 -389.25892 -389.25892 0.12950794 0.29098191 0.075219555 0.022322355 -389.25892 0 1281400 -389.25892 -389.25892 0.15798932 0.19934489 0.15666772 0.11795536 -389.25892 0 1281500 -389.25892 -389.25892 -0.0089424911 -0.034882836 -0.060941348 0.068996711 -389.25892 0 1281574 -389.25892 -389.25892 0.0031591219 0.0057207156 0.0019986541 0.0017579961 -389.25892 0 Loop time of 0.437821 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254395799 -389.258922178 -389.258922178 Force two-norm initial, final = 0.704433 8.96296e-06 Force max component initial, final = 0.636433 6.79776e-06 Final line search alpha, max atom move = 1 6.79776e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35478 | 0.35478 | 0.35478 | 0.0 | 81.03 Neigh | 0.023969 | 0.023969 | 0.023969 | 0.0 | 5.47 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 3.52 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04299 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1281574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281574 -389.14963 -389.14963 324.61316 153.68975 101.54707 718.60265 -389.14963 0 1281600 -389.15626 -389.15626 -15.323194 -14.918019 -12.793833 -18.25773 -389.15626 0 1281700 -389.15665 -389.15665 -4.9031999 -7.4364645 -3.2033558 -4.0697794 -389.15665 0 1281800 -389.15666 -389.15666 0.39135632 0.57416586 0.23009522 0.36980787 -389.15666 0 1281900 -389.15666 -389.15666 -0.51888032 -0.80872855 -0.41932546 -0.32858696 -389.15666 0 1282000 -389.15666 -389.15666 -0.00047560012 -0.00072411205 -0.0074489111 0.0067462227 -389.15666 0 1282026 -389.15666 -389.15666 -6.9854116e-05 0.00060877604 0.00019092736 -0.0010092657 -389.15666 0 Loop time of 0.275699 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149625602 -389.156657867 -389.156657867 Force two-norm initial, final = 0.935299 5.54771e-06 Force max component initial, final = 0.853773 1.199e-06 Final line search alpha, max atom move = 1 1.199e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2074 | 0.2074 | 0.2074 | 0.0 | 75.23 Neigh | 0.032493 | 0.032493 | 0.032493 | 0.0 | 11.79 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 3.79 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.13 Other | | 0.02492 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282026 -389.03618 -389.03618 382.75544 173.97627 146.66207 827.62797 -389.03618 0 1282100 -389.04493 -389.04493 35.16488 58.529007 54.910993 -7.9453611 -389.04493 0 1282200 -389.04513 -389.04513 3.7749581 3.7732992 2.4006211 5.1509539 -389.04513 0 1282300 -389.04513 -389.04513 -0.6206936 -0.55553788 1.0782843 -2.3848273 -389.04513 0 1282400 -389.04513 -389.04513 0.0022789358 -0.0054395162 0.017005125 -0.0047288014 -389.04513 0 1282500 -389.04513 -389.04513 -0.01542893 -0.021024944 0.081588584 -0.10685043 -389.04513 0 1282600 -389.04513 -389.04513 -0.10173835 -0.1420038 -0.0469735 -0.11623773 -389.04513 0 1282700 -389.04513 -389.04513 -0.0095004527 -0.010477585 -0.0074618193 -0.010561954 -389.04513 0 1282715 -389.04513 -389.04513 -0.0016082458 -0.0012262512 -0.0015233021 -0.0020751841 -389.04513 0 Loop time of 0.378952 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03618095 -389.045132701 -389.045132701 Force two-norm initial, final = 1.07394 3.47907e-06 Force max component initial, final = 0.983747 2.46637e-06 Final line search alpha, max atom move = 1 2.46637e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 81.87 Neigh | 0.017928 | 0.017928 | 0.017928 | 0.0 | 4.73 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.13 Other | | 0.03708 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1282715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282715 -388.92528 -388.92528 417.26312 244.20436 129.33133 878.25367 -388.92528 0 1282800 -388.93579 -388.93579 -9.2089939 -13.185702 -24.160544 9.7192639 -388.93579 0 1282900 -388.93595 -388.93595 0.6296515 1.1262632 1.325684 -0.56299267 -388.93595 0 1283000 -388.93596 -388.93596 0.65362066 1.404847 0.25015737 0.3058576 -388.93596 0 1283100 -388.93596 -388.93596 0.77658851 0.92054265 0.43303716 0.97618572 -388.93596 0 1283200 -388.93596 -388.93596 0.20316507 0.39677823 0.25436449 -0.041647509 -388.93596 0 1283300 -388.93596 -388.93596 0.081459314 -0.075671697 0.25307584 0.066973794 -388.93596 0 1283400 -388.93596 -388.93596 0.095524702 0.19455388 0.10130271 -0.0092824811 -388.93596 0 1283500 -388.93596 -388.93596 0.020176378 0.02190883 0.02040345 0.018216855 -388.93596 0 1283589 -388.93596 -388.93596 8.1040022e-05 8.9478943e-05 8.6120346e-05 6.7520776e-05 -388.93596 0 Loop time of 0.488612 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925281656 -388.935959103 -388.935959103 Force two-norm initial, final = 1.14447 2.01433e-07 Force max component initial, final = 1.04455 1.06522e-07 Final line search alpha, max atom move = 1 1.06522e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38855 | 0.38855 | 0.38855 | 0.0 | 79.52 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 7.04 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 3.59 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.12 Other | | 0.04743 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283589 -388.83124 -388.83124 491.10809 379.33037 178.99838 914.99552 -388.83124 0 1283600 -388.83972 -388.83972 -62.025531 -30.354021 -26.118597 -129.60397 -388.83972 0 1283700 -388.84235 -388.84235 15.450998 3.0888279 1.425256 41.83891 -388.84235 0 1283800 -388.84265 -388.84265 12.355928 8.0970362 15.721663 13.249084 -388.84265 0 1283900 -388.84265 -388.84265 0.5936989 0.38923365 1.1329048 0.25895825 -388.84265 0 1284000 -388.84266 -388.84266 -0.49942482 -0.41963045 -0.6187617 -0.45988231 -388.84266 0 1284100 -388.84266 -388.84266 -0.50404866 -0.43789609 -0.65209327 -0.42215661 -388.84266 0 1284200 -388.84266 -388.84266 -0.14139009 -0.11578398 -0.18821817 -0.12016812 -388.84266 0 1284300 -388.84266 -388.84266 0.13594703 0.045313884 1.3689131 -1.0063859 -388.84266 0 1284400 -388.84266 -388.84266 0.12375804 0.060345201 0.14280183 0.1681271 -388.84266 0 1284500 -388.84266 -388.84266 0.0023758469 0.00084511292 0.002532073 0.0037503547 -388.84266 0 1284600 -388.84266 -388.84266 0.00021973137 0.00035629194 6.5817381e-06 0.00029632045 -388.84266 0 1284700 -388.84266 -388.84266 3.7760274e-05 -7.2995862e-05 0.00019312896 -6.8522755e-06 -388.84266 0 1284800 -388.84266 -388.84266 -1.1157443e-08 -1.1978741e-08 -1.5117189e-08 -6.3763999e-09 -388.84266 0 1284858 -388.84266 -388.84266 -1.6626807e-09 -5.4877257e-09 -6.7479433e-10 1.1744778e-09 -388.84266 0 Loop time of 0.712069 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831238564 -388.842656867 -388.842656867 Force two-norm initial, final = 1.23971 7.53537e-12 Force max component initial, final = 1.08915 6.53759e-12 Final line search alpha, max atom move = 1 6.53759e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56094 | 0.56094 | 0.56094 | 0.0 | 78.78 Neigh | 0.057121 | 0.057121 | 0.057121 | 0.0 | 8.02 Comm | 0.025524 | 0.025524 | 0.025524 | 0.0 | 3.58 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.13 Other | | 0.0674 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 202 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284858 -388.87572 -388.87572 -151.62161 -37.475114 -183.42575 -233.96398 -388.87572 0 1284900 -388.87708 -388.87708 9.0184886 18.514513 5.4543052 3.0866479 -388.87708 0 1285000 -388.87716 -388.87716 -0.085913253 0.027191724 0.13786315 -0.42279463 -388.87716 0 1285100 -388.87716 -388.87716 -0.39853218 0.54596328 -0.9682633 -0.77329651 -388.87716 0 1285200 -388.87716 -388.87716 0.072746668 0.13621987 -0.063799016 0.14581915 -388.87716 0 1285212 -388.87716 -388.87716 -0.010977665 -0.0097710796 0.0034931674 -0.026655084 -388.87716 0 Loop time of 0.195594 on 1 procs for 354 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 = -388.875724348 -388.877163826 -388.877163826 Force two-norm initial, final = 0.372735 4.81711e-05 Force max component initial, final = 0.278751 3.17548e-05 Final line search alpha, max atom move = 1 3.17548e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15714 | 0.15714 | 0.15714 | 0.0 | 80.34 Neigh | 0.012463 | 0.012463 | 0.012463 | 0.0 | 6.37 Comm | 0.0068438 | 0.0068438 | 0.0068438 | 0.0 | 3.50 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.13 Other | | 0.01885 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285212 -388.79332 -388.79332 281.42817 206.44964 30.252948 607.58192 -388.79332 0 1285300 -388.79952 -388.79952 16.680938 -30.45196 46.035735 34.459039 -388.79952 0 1285400 -388.79966 -388.79966 -6.4844732 -9.2086401 -6.210109 -4.0346706 -388.79966 0 1285500 -388.79966 -388.79966 -0.10021881 -0.067410252 -0.073710602 -0.15953558 -388.79966 0 1285600 -388.79966 -388.79966 -0.015789699 0.028582557 -0.13839782 0.062446166 -388.79966 0 1285700 -388.79966 -388.79966 -0.049257564 -0.050542995 -0.040902849 -0.056326848 -388.79966 0 1285800 -388.79966 -388.79966 -0.00191258 -0.010137285 -0.0064927208 0.010892265 -388.79966 0 1285900 -388.79966 -388.79966 -0.0007173027 -0.00063060411 -0.00093031581 -0.00059098818 -388.79966 0 1286000 -388.79966 -388.79966 9.5325334e-08 1.5213294e-06 -2.2921118e-06 1.0567585e-06 -388.79966 0 1286086 -388.79966 -388.79966 1.8670137e-09 5.5929478e-10 1.5412775e-09 3.5004687e-09 -388.79966 0 Loop time of 0.48013 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793318512 -388.799656335 -388.799656335 Force two-norm initial, final = 0.80153 9.43645e-12 Force max component initial, final = 0.723636 4.1688e-12 Final line search alpha, max atom move = 1 4.1688e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38578 | 0.38578 | 0.38578 | 0.0 | 80.35 Neigh | 0.030385 | 0.030385 | 0.030385 | 0.0 | 6.33 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 3.51 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.13 Other | | 0.0464 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286086 -388.73125 -388.73125 233.02996 166.36192 32.22253 500.50544 -388.73125 0 1286100 -388.73504 -388.73504 116.61358 48.295591 70.123373 231.42176 -388.73504 0 1286200 -388.73635 -388.73635 -0.20719223 0.658301 0.37102726 -1.650905 -388.73635 0 1286300 -388.73639 -388.73639 -0.52516448 -0.99412132 0.15214666 -0.73351877 -388.73639 0 1286400 -388.73639 -388.73639 -0.37541321 -0.38304569 -0.3819334 -0.36126055 -388.73639 0 1286500 -388.73639 -388.73639 -9.1229113e-05 0.0015377108 -0.0033372896 0.0015258914 -388.73639 0 1286600 -388.73639 -388.73639 -0.0019626395 -0.0019994522 -0.0020165461 -0.0018719202 -388.73639 0 1286681 -388.73639 -388.73639 0.0002159952 0.00057892729 0.00045967635 -0.00039061803 -388.73639 0 Loop time of 0.334434 on 1 procs for 595 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 = -388.731249391 -388.736387097 -388.736387097 Force two-norm initial, final = 0.660924 2.15112e-06 Force max component initial, final = 0.596474 6.90304e-07 Final line search alpha, max atom move = 1 6.90304e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26491 | 0.26491 | 0.26491 | 0.0 | 79.21 Neigh | 0.025617 | 0.025617 | 0.025617 | 0.0 | 7.66 Comm | 0.011869 | 0.011869 | 0.011869 | 0.0 | 3.55 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.13 Other | | 0.03155 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286681 -388.68402 -388.68402 205.35475 182.37917 34.671759 399.01331 -388.68402 0 1286700 -388.68733 -388.68733 153.53663 210.33901 170.50812 79.762777 -388.68733 0 1286800 -388.68829 -388.68829 0.10141793 0.70268879 1.530924 -1.929359 -388.68829 0 1286900 -388.68833 -388.68833 -0.56319873 -0.27180634 0.039881518 -1.4576714 -388.68833 0 1287000 -388.68834 -388.68834 0.54754948 0.05098917 0.42065009 1.1710092 -388.68834 0 1287100 -388.68834 -388.68834 0.0076547152 0.0063791983 0.0093343679 0.0072505795 -388.68834 0 1287200 -388.68834 -388.68834 0.0037735168 0.012074157 0.00057653124 -0.0013301372 -388.68834 0 1287300 -388.68834 -388.68834 0.0013194903 0.0071463255 0.001329397 -0.0045172517 -388.68834 0 1287400 -388.68834 -388.68834 -1.2303264e-05 1.0954935e-05 0.00021289941 -0.00026076413 -388.68834 0 1287434 -388.68834 -388.68834 4.3303762e-06 4.0129523e-06 4.8224211e-06 4.1557553e-06 -388.68834 0 Loop time of 0.425275 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684019405 -388.68833817 -388.68833817 Force two-norm initial, final = 0.550032 8.27595e-08 Force max component initial, final = 0.475799 1.85853e-08 Final line search alpha, max atom move = 1 1.85853e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33647 | 0.33647 | 0.33647 | 0.0 | 79.12 Neigh | 0.032395 | 0.032395 | 0.032395 | 0.0 | 7.62 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.55 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04063 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 Neighbor list builds = 116 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 : 1287434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287434 -388.65331 -388.65331 202.83831 281.7561 27.726377 299.03245 -388.65331 0 1287500 -388.65667 -388.65667 -42.279275 35.198505 -66.119064 -95.917266 -388.65667 0 1287600 -388.65688 -388.65688 -3.2637445 -2.4036345 -4.4702424 -2.9173566 -388.65688 0 1287700 -388.65689 -388.65689 0.25214265 0.64961157 0.98160521 -0.87478883 -388.65689 0 1287800 -388.65689 -388.65689 0.00086373593 -0.029675537 -0.024613456 0.056880201 -388.65689 0 1287900 -388.65689 -388.65689 1.4810693e-05 -0.00054234742 0.00061101791 -2.4238407e-05 -388.65689 0 1287925 -388.65689 -388.65689 -0.0041451257 -0.0036663908 -0.0049197051 -0.0038492811 -388.65689 0 Loop time of 0.285438 on 1 procs for 491 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 = -388.653307364 -388.656887317 -388.656887317 Force two-norm initial, final = 0.507736 8.65027e-06 Force max component initial, final = 0.356798 5.87541e-06 Final line search alpha, max atom move = 1 5.87541e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21924 | 0.21924 | 0.21924 | 0.0 | 76.81 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 10.19 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 3.67 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.13 Other | | 0.02621 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 1287925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287925 -388.63999 -388.63999 227.52805 385.17616 26.189193 271.21879 -388.63999 0 1288000 -388.64256 -388.64256 38.747251 42.308539 37.498411 36.434803 -388.64256 0 1288100 -388.64267 -388.64267 9.0718121 10.020903 8.9572152 8.2373183 -388.64267 0 1288200 -388.64268 -388.64268 0.28357274 0.90228866 0.035904313 -0.087474743 -388.64268 0 1288300 -388.64268 -388.64268 0.018705649 -0.12818096 -0.11707898 0.30137689 -388.64268 0 1288400 -388.64268 -388.64268 0.0098425434 0.006949527 0.011886678 0.010691425 -388.64268 0 1288500 -388.64268 -388.64268 8.4025895e-06 1.0433037e-05 4.7195403e-06 1.0055192e-05 -388.64268 0 1288550 -388.64268 -388.64268 1.0271021e-05 5.1393398e-05 -8.1838114e-06 -1.2396524e-05 -388.64268 0 Loop time of 0.34596 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 = -388.639985946 -388.642677197 -388.642677197 Force two-norm initial, final = 0.572423 6.46084e-08 Force max component initial, final = 0.459886 6.1378e-08 Final line search alpha, max atom move = 1 6.1378e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27836 | 0.27836 | 0.27836 | 0.0 | 80.46 Neigh | 0.021176 | 0.021176 | 0.021176 | 0.0 | 6.12 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 3.52 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.13 Other | | 0.03374 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288550 -388.63753 -388.63753 102.87169 69.289528 17.578695 221.74683 -388.63753 0 1288600 -388.6382 -388.6382 -1.3313076 1.2723606 1.2096167 -6.4759002 -388.6382 0 1288700 -388.63827 -388.63827 3.6657049 9.063798 12.801655 -10.868339 -388.63827 0 1288800 -388.63827 -388.63827 0.29549364 0.39428383 0.26510673 0.22709036 -388.63827 0 1288900 -388.63827 -388.63827 0.20463966 0.1335459 0.28411722 0.19625586 -388.63827 0 1289000 -388.63827 -388.63827 0.0038050675 0.010201019 -0.010874256 0.012088439 -388.63827 0 1289100 -388.63827 -388.63827 1.7596855e-05 4.2532508e-05 4.2958378e-06 5.9622199e-06 -388.63827 0 1289200 -388.63827 -388.63827 7.0398294e-06 -3.4124911e-05 9.3569279e-05 -3.832488e-05 -388.63827 0 1289300 -388.63827 -388.63827 -2.0194598e-08 -5.2935067e-07 7.6780543e-08 3.9198633e-07 -388.63827 0 1289400 -388.63827 -388.63827 -5.157801e-09 -2.3713408e-08 -1.2273115e-08 2.051312e-08 -388.63827 0 1289434 -388.63827 -388.63827 2.1047879e-09 4.623994e-09 1.8034366e-09 -1.1306681e-10 -388.63827 0 Loop time of 0.480956 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637527917 -388.63827058 -388.63827058 Force two-norm initial, final = 0.282086 8.84291e-12 Force max component initial, final = 0.264911 5.52561e-12 Final line search alpha, max atom move = 1 5.52561e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39264 | 0.39264 | 0.39264 | 0.0 | 81.64 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 4.81 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 3.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.14 Other | | 0.04771 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 80 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 : 1289434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289434 -388.63836 -388.63836 33.923765 -2.6568174 -6.3245915 110.7527 -388.63836 0 1289500 -388.63845 -388.63845 1.6889945 2.1555596 0.53654737 2.3748766 -388.63845 0 1289600 -388.63846 -388.63846 -0.027913076 -0.07651726 -0.20353271 0.19631074 -388.63846 0 1289700 -388.63846 -388.63846 -0.04371071 -0.064919682 -0.082273833 0.016061386 -388.63846 0 1289800 -388.63846 -388.63846 -0.0056561427 -0.2785261 0.17327772 0.088279953 -388.63846 0 1289900 -388.63846 -388.63846 0.00035914155 -0.011586516 0.010496121 0.0021678201 -388.63846 0 1289940 -388.63846 -388.63846 9.4999812e-06 1.1603934e-05 -1.5605385e-05 3.2501395e-05 -388.63846 0 Loop time of 0.270987 on 1 procs for 506 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63835744 -388.63845513 -388.63845513 Force two-norm initial, final = 0.133147 5.52454e-07 Force max component initial, final = 0.132349 1.11904e-07 Final line search alpha, max atom move = 1 1.11904e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22866 | 0.22866 | 0.22866 | 0.0 | 84.38 Neigh | 0.0057421 | 0.0057421 | 0.0057421 | 0.0 | 2.12 Comm | 0.0090427 | 0.0090427 | 0.0090427 | 0.0 | 3.34 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.13 Other | | 0.02715 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 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 : 1289940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289940 -388.64243 -388.64243 -31.172603 -80.399326 -21.470418 8.3519341 -388.64243 0 1290000 -388.6427 -388.6427 -0.15418666 -8.9729684 3.256488 5.2539204 -388.6427 0 1290100 -388.64276 -388.64276 -0.19534483 -0.76165917 0.67339163 -0.49776696 -388.64276 0 1290200 -388.64277 -388.64277 -0.33856727 -0.23544985 -0.46896443 -0.31128754 -388.64277 0 1290300 -388.64277 -388.64277 -0.061078249 0.54034472 -1.2640451 0.54046559 -388.64277 0 1290400 -388.64277 -388.64277 0.00020546339 -0.00022026356 -0.00089369097 0.0017303447 -388.64277 0 1290500 -388.64277 -388.64277 -0.0013936324 -0.00092887843 -0.0017376772 -0.0015143416 -388.64277 0 1290600 -388.64277 -388.64277 1.1407454e-07 4.698546e-08 -2.046857e-07 4.9992386e-07 -388.64277 0 1290651 -388.64277 -388.64277 1.125453e-07 -2.46061e-06 2.2124086e-06 5.8583729e-07 -388.64277 0 Loop time of 0.399132 on 1 procs for 711 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 = -388.642427266 -388.642766203 -388.642766203 Force two-norm initial, final = 0.108162 4.10655e-09 Force max component initial, final = 0.0960867 2.93978e-09 Final line search alpha, max atom move = 1 2.93978e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32257 | 0.32257 | 0.32257 | 0.0 | 80.82 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 6.21 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 3.40 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.13 Other | | 0.03761 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 1290651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290651 -388.6579 -388.6579 -214.40554 -359.86788 -37.532559 -245.81618 -388.6579 0 1290700 -388.66181 -388.66181 34.325464 44.906363 -6.996467 65.066497 -388.66181 0 1290800 -388.663 -388.663 -3.0742709 -3.8152019 -9.96059 4.5529792 -388.663 0 1290900 -388.66304 -388.66304 -0.1724098 -0.23731507 -0.05884956 -0.22106477 -388.66304 0 1291000 -388.66305 -388.66305 0.75676162 3.1354436 -1.4725324 0.60737369 -388.66305 0 1291100 -388.66305 -388.66305 -0.26243597 -0.049827774 -0.51468405 -0.22279609 -388.66305 0 1291200 -388.66305 -388.66305 -0.044795805 -0.054994791 -0.042897603 -0.036495022 -388.66305 0 1291300 -388.66305 -388.66305 -0.012490396 -0.027028403 -0.0022637842 -0.0081789991 -388.66305 0 1291400 -388.66305 -388.66305 -0.00099005271 -0.0039702396 0.00062599341 0.00037408801 -388.66305 0 1291455 -388.66305 -388.66305 -5.3423314e-06 0.00043107706 0.00015465964 -0.00060176369 -388.66305 0 Loop time of 0.467472 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657902729 -388.66304627 -388.66304627 Force two-norm initial, final = 0.532949 9.06651e-07 Force max component initial, final = 0.429921 7.19022e-07 Final line search alpha, max atom move = 1 7.19022e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36629 | 0.36629 | 0.36629 | 0.0 | 78.35 Neigh | 0.040893 | 0.040893 | 0.040893 | 0.0 | 8.75 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 3.54 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.13 Other | | 0.04305 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291455 -388.69851 -388.69851 -186.31226 -222.40231 -40.074586 -296.45989 -388.69851 0 1291500 -388.70226 -388.70226 2.1266471 10.337665 7.895542 -11.853266 -388.70226 0 1291600 -388.7028 -388.7028 -22.596534 -10.192265 -35.888036 -21.709301 -388.7028 0 1291700 -388.70282 -388.70282 -1.2353484 -2.1535513 0.20386187 -1.7563557 -388.70282 0 1291800 -388.70282 -388.70282 -0.31243768 -0.22185125 -0.45973122 -0.25573057 -388.70282 0 1291900 -388.70282 -388.70282 -0.26397329 -0.30681265 -0.26775376 -0.21735347 -388.70282 0 1292000 -388.70282 -388.70282 -0.051616919 0.092868677 -0.12760638 -0.12011305 -388.70282 0 1292100 -388.70282 -388.70282 -0.032868606 -0.096696603 0.062855989 -0.064765203 -388.70282 0 1292200 -388.70282 -388.70282 -0.0026280602 0.02403162 -0.0037018443 -0.028213957 -388.70282 0 1292300 -388.70282 -388.70282 -7.76404e-05 -7.7676808e-05 -0.00010140831 -5.3836079e-05 -388.70282 0 1292400 -388.70282 -388.70282 -6.4123476e-08 -4.2278323e-08 -6.6411682e-08 -8.3680421e-08 -388.70282 0 1292500 -388.70282 -388.70282 1.6794337e-08 1.7976038e-09 1.1492333e-08 3.7093074e-08 -388.70282 0 1292520 -388.70282 -388.70282 1.0225025e-09 1.7869457e-09 1.5941332e-09 -3.1357136e-10 -388.70282 0 Loop time of 0.580399 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698512621 -388.702816464 -388.702816464 Force two-norm initial, final = 0.463316 3.64904e-12 Force max component initial, final = 0.353789 2.13123e-12 Final line search alpha, max atom move = 1 2.13123e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48366 | 0.48366 | 0.48366 | 0.0 | 83.33 Neigh | 0.020381 | 0.020381 | 0.020381 | 0.0 | 3.51 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.13 Other | | 0.05623 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 1292520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292520 -388.75487 -388.75487 -180.98654 -141.19328 -43.061075 -358.70528 -388.75487 0 1292600 -388.75911 -388.75911 -31.538671 -28.428167 -36.118308 -30.069538 -388.75911 0 1292700 -388.75919 -388.75919 -0.63120068 1.9201515 -1.4683595 -2.3453941 -388.75919 0 1292800 -388.75919 -388.75919 0.033707453 0.064716469 -0.060198044 0.096603934 -388.75919 0 1292900 -388.75919 -388.75919 0.069273824 0.33803401 -0.044023641 -0.086188894 -388.75919 0 1293000 -388.75919 -388.75919 -0.04353084 -0.047695322 -0.038553725 -0.044343473 -388.75919 0 1293100 -388.75919 -388.75919 0.00035742036 0.00077425039 0.0001442425 0.00015376818 -388.75919 0 1293200 -388.75919 -388.75919 8.4260888e-07 -1.1792912e-05 -6.3282672e-06 2.0649005e-05 -388.75919 0 1293250 -388.75919 -388.75919 -4.9269092e-06 -7.884054e-06 -6.6115214e-06 -2.8515213e-07 -388.75919 0 Loop time of 0.410217 on 1 procs for 730 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754871722 -388.759193875 -388.759193875 Force two-norm initial, final = 0.488919 1.22873e-08 Force max component initial, final = 0.427776 9.39723e-09 Final line search alpha, max atom move = 1 9.39723e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33384 | 0.33384 | 0.33384 | 0.0 | 81.38 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 5.66 Comm | 0.01381 | 0.01381 | 0.01381 | 0.0 | 3.37 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.14 Other | | 0.03874 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 82 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 : 1293250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293250 -388.82539 -388.82539 -198.43894 -132.17564 -35.875071 -427.26611 -388.82539 0 1293300 -388.83015 -388.83015 1.8341806 7.2150209 -2.9745791 1.2621001 -388.83015 0 1293400 -388.83031 -388.83031 -0.48776017 -2.6883489 -1.9168066 3.1418749 -388.83031 0 1293500 -388.83031 -388.83031 -0.69429121 0.30993351 -0.18069512 -2.212112 -388.83031 0 1293600 -388.83031 -388.83031 -0.14901601 -0.10785113 -0.17712691 -0.16206997 -388.83031 0 1293700 -388.83031 -388.83031 4.0552723e-06 -0.0076773145 -0.0025684966 0.010257977 -388.83031 0 1293800 -388.83031 -388.83031 -0.0012624324 0.0017306666 -0.003119671 -0.0023982927 -388.83031 0 1293833 -388.83031 -388.83031 0.00087569483 0.00091622727 0.0017605995 -4.9742288e-05 -388.83031 0 Loop time of 0.327641 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 = -388.825388437 -388.830313151 -388.830313151 Force two-norm initial, final = 0.566899 2.36855e-06 Force max component initial, final = 0.509256 2.09713e-06 Final line search alpha, max atom move = 1 2.09713e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26635 | 0.26635 | 0.26635 | 0.0 | 81.29 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 5.74 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 3.40 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.12 Other | | 0.03088 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 1293833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293833 -388.90958 -388.90958 -264.9338 -232.25532 -51.107022 -511.43905 -388.90958 0 1293900 -388.91548 -388.91548 -33.061296 -44.700417 -54.026076 -0.45739533 -388.91548 0 1294000 -388.91564 -388.91564 1.8463483 2.96271 1.5966704 0.97966452 -388.91564 0 1294100 -388.91564 -388.91564 0.50929586 1.5230578 -0.17473775 0.1795675 -388.91564 0 1294200 -388.91564 -388.91564 0.23165102 -1.4438108 1.841185 0.29757881 -388.91564 0 1294300 -388.91564 -388.91564 0.025139855 0.028629682 0.049584135 -0.0027942517 -388.91564 0 1294391 -388.91564 -388.91564 -0.0006901431 -0.057752335 0.0061232306 0.049558675 -388.91564 0 Loop time of 0.327656 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909579977 -388.915644103 -388.915644103 Force two-norm initial, final = 0.708147 0.000101545 Force max component initial, final = 0.609259 6.87671e-05 Final line search alpha, max atom move = 1 6.87671e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25714 | 0.25714 | 0.25714 | 0.0 | 78.48 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 8.57 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 3.59 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.13 Other | | 0.03019 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294391 -389.00885 -389.00885 -378.95379 -295.09952 -119.97412 -721.78772 -389.00885 0 1294400 -389.01493 -389.01493 162.20797 -194.05962 19.080496 661.60304 -389.01493 0 1294500 -389.01846 -389.01846 7.0027724 11.00228 2.885144 7.1208929 -389.01846 0 1294600 -389.0187 -389.0187 -0.84658795 1.5340099 -2.0597613 -2.0140124 -389.0187 0 1294700 -389.0187 -389.0187 -1.0009977 -1.8699453 -0.23017354 -0.90287415 -389.0187 0 1294800 -389.0187 -389.0187 -0.3643682 -0.30647662 -0.47337608 -0.31325191 -389.0187 0 1294900 -389.0187 -389.0187 0.035616469 0.047776961 0.032310459 0.026761988 -389.0187 0 1295000 -389.0187 -389.0187 0.00041017899 0.0003815357 0.00047453903 0.00037446224 -389.0187 0 1295100 -389.0187 -389.0187 1.8672476e-07 -3.7949838e-07 9.1518591e-07 2.4486749e-08 -389.0187 0 1295200 -389.0187 -389.0187 5.2809393e-08 4.3239674e-08 5.4669442e-08 6.0519062e-08 -389.0187 0 1295278 -389.0187 -389.0187 2.3308601e-09 2.7060101e-09 6.3967257e-09 -2.1101553e-09 -389.0187 0 Loop time of 0.505272 on 1 procs for 887 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 = -389.008853569 -389.018701793 -389.018701793 Force two-norm initial, final = 0.976081 9.39259e-12 Force max component initial, final = 0.859325 7.60769e-12 Final line search alpha, max atom move = 1 7.60769e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40717 | 0.40717 | 0.40717 | 0.0 | 80.59 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 6.35 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 3.45 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.04785 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14326 ave 14326 max 14326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14326 Ave neighs/atom = 123.5 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295278 -389.12599 -389.12599 -386.1577 -215.56702 -111.9487 -830.95738 -389.12599 0 1295300 -389.13442 -389.13442 30.423533 -119.21499 183.35111 27.134479 -389.13442 0 1295400 -389.13562 -389.13562 0.91187225 -8.2868636 8.4561923 2.5662881 -389.13562 0 1295500 -389.13567 -389.13567 -1.0083317 0.31762889 0.074335811 -3.4169597 -389.13567 0 1295600 -389.13567 -389.13567 0.079233926 0.27695342 -0.041461463 0.0022098251 -389.13567 0 1295700 -389.13567 -389.13567 0.0049990309 -0.025381627 0.032482114 0.0078966056 -389.13567 0 1295746 -389.13567 -389.13567 -8.3328106e-05 -0.00034275296 0.00041041743 -0.00031764879 -389.13567 0 Loop time of 0.281612 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 = -389.125993173 -389.135668137 -389.135668137 Force two-norm initial, final = 1.07015 6.08318e-06 Force max component initial, final = 0.988461 1.73804e-06 Final line search alpha, max atom move = 1 1.73804e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2179 | 0.2179 | 0.2179 | 0.0 | 77.37 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 9.95 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 3.55 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.13 Other | | 0.02525 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1295746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295746 -389.24361 -389.24361 -315.56687 -146.83683 -74.371174 -725.49261 -389.24361 0 1295800 -389.2509 -389.2509 -2.384633 -14.530228 2.0919954 5.284334 -389.2509 0 1295900 -389.25114 -389.25114 -0.75536667 -2.3983917 0.88480356 -0.75251191 -389.25114 0 1296000 -389.25115 -389.25115 -0.8939519 -0.50357055 -0.75040876 -1.4278764 -389.25115 0 1296100 -389.25115 -389.25115 -0.35834094 -0.61828417 0.072262754 -0.52900139 -389.25115 0 1296200 -389.25115 -389.25115 0.14150214 0.31424133 0.16672568 -0.056460599 -389.25115 0 1296300 -389.25115 -389.25115 0.044524316 0.037880584 0.035806158 0.059886205 -389.25115 0 1296400 -389.25115 -389.25115 0.036715293 0.051229311 0.051770145 0.0071464245 -389.25115 0 1296500 -389.25115 -389.25115 0.00060484419 0.0015369666 -0.0014543313 0.0017318972 -389.25115 0 1296600 -389.25115 -389.25115 0.0062309802 0.010498486 0.0038691497 0.004325305 -389.25115 0 1296675 -389.25115 -389.25115 -7.9271843e-06 0.00019424334 -2.0642346e-05 -0.00019738255 -389.25115 0 Loop time of 0.522988 on 1 procs for 929 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 = -389.243605529 -389.251151174 -389.251151174 Force two-norm initial, final = 0.929031 3.43966e-07 Force max component initial, final = 0.86243 2.34687e-07 Final line search alpha, max atom move = 1 2.34687e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4335 | 0.4335 | 0.4335 | 0.0 | 82.89 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 4.26 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.04925 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1296675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296675 -389.34799 -389.34799 -268.4398 -100.18004 -127.88259 -577.25677 -389.34799 0 1296700 -389.35315 -389.35315 -62.371534 -114.97936 5.6982927 -77.833535 -389.35315 0 1296800 -389.35353 -389.35353 10.883218 -18.382344 22.74367 28.288328 -389.35353 0 1296900 -389.35354 -389.35354 -0.48893318 -0.41649635 -0.62576206 -0.42454114 -389.35354 0 1297000 -389.35354 -389.35354 -0.15885922 0.068833033 -0.38953053 -0.15588016 -389.35354 0 1297100 -389.35354 -389.35354 0.090757181 0.22191842 -0.067296928 0.11765005 -389.35354 0 1297200 -389.35354 -389.35354 0.030765731 -0.048696934 -0.024192536 0.16518666 -389.35354 0 1297300 -389.35354 -389.35354 0.0019160868 0.01035012 -0.024626572 0.020024712 -389.35354 0 1297400 -389.35354 -389.35354 -0.0020065754 -0.0051291739 0.0012332106 -0.002123763 -389.35354 0 1297500 -389.35354 -389.35354 -3.0984726e-05 -9.406899e-05 -7.5764349e-05 7.6879162e-05 -389.35354 0 1297530 -389.35354 -389.35354 -5.8688891e-08 1.2900149e-06 -1.2029493e-06 -2.631322e-07 -389.35354 0 Loop time of 0.482603 on 1 procs for 855 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 = -389.347986795 -389.353536587 -389.353536587 Force two-norm initial, final = 0.757041 4.78703e-09 Force max component initial, final = 0.685888 1.53188e-09 Final line search alpha, max atom move = 1 1.53188e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39699 | 0.39699 | 0.39699 | 0.0 | 82.26 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 4.91 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.32 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.12 Other | | 0.0452 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1297530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297530 -389.43118 -389.43118 -179.08873 -40.200105 -90.44826 -406.61783 -389.43118 0 1297600 -389.43448 -389.43448 10.797322 25.6138 3.5388728 3.2392942 -389.43448 0 1297700 -389.43453 -389.43453 2.6910398 1.4277321 3.6757777 2.9696096 -389.43453 0 1297800 -389.43453 -389.43453 0.44761449 -1.3540194 0.96713847 1.7297244 -389.43453 0 1297900 -389.43453 -389.43453 -0.35207798 -0.70807062 -0.20982015 -0.13834318 -389.43453 0 1298000 -389.43453 -389.43453 0.0066036956 -0.022709961 0.053263385 -0.010742338 -389.43453 0 1298100 -389.43453 -389.43453 -0.0069536085 -0.01322764 0.024638812 -0.032271997 -389.43453 0 1298200 -389.43453 -389.43453 -0.0021052758 -0.0074196992 -0.0022987039 0.0034025758 -389.43453 0 1298300 -389.43453 -389.43453 -0.00088563154 -0.0010511041 -0.00066056776 -0.00094522276 -389.43453 0 1298400 -389.43453 -389.43453 -1.4839696e-05 -1.4832356e-05 -1.5451745e-05 -1.4234986e-05 -389.43453 0 1298418 -389.43453 -389.43453 -9.4016647e-06 -1.7155049e-05 -4.0143231e-06 -7.0356218e-06 -389.43453 0 Loop time of 0.498362 on 1 procs for 888 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431184964 -389.434533665 -389.434533665 Force two-norm initial, final = 0.536391 2.25671e-08 Force max component initial, final = 0.482943 2.03658e-08 Final line search alpha, max atom move = 1 2.03658e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41339 | 0.41339 | 0.41339 | 0.0 | 82.95 Neigh | 0.020949 | 0.020949 | 0.020949 | 0.0 | 4.20 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.28 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.0469 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 74 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 : 1298418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298418 -389.48769 -389.48769 -139.3343 -34.144259 -139.85343 -244.0052 -389.48769 0 1298500 -389.48923 -389.48923 4.5069296 -2.1318431 12.933541 2.7190904 -389.48923 0 1298600 -389.48924 -389.48924 -0.05791906 0.42797347 -0.19204943 -0.40968122 -389.48924 0 1298700 -389.48924 -389.48924 -0.045119557 0.18585606 -0.24020794 -0.081006786 -389.48924 0 1298800 -389.48924 -389.48924 -0.11841772 -0.15188571 -0.016231725 -0.18713574 -389.48924 0 1298900 -389.48924 -389.48924 0.000178555 -0.0002028953 0.00019085476 0.00054770553 -389.48924 0 1299000 -389.48924 -389.48924 -1.505213e-06 1.9372105e-05 -0.00011136455 8.7476806e-05 -389.48924 0 1299100 -389.48924 -389.48924 -3.760843e-08 1.972758e-08 -2.505771e-07 1.1802422e-07 -389.48924 0 1299200 -389.48924 -389.48924 1.7027445e-09 4.5682431e-09 2.3049675e-09 -1.7649771e-09 -389.48924 0 1299208 -389.48924 -389.48924 -2.4166413e-08 -2.592861e-08 -7.7010135e-09 -3.8869616e-08 -389.48924 0 Loop time of 0.432469 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48768914 -389.489237832 -389.489237832 Force two-norm initial, final = 0.364817 5.76154e-11 Force max component initial, final = 0.289723 4.61522e-11 Final line search alpha, max atom move = 1 4.61522e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36724 | 0.36724 | 0.36724 | 0.0 | 84.92 Neigh | 0.0090685 | 0.0090685 | 0.0090685 | 0.0 | 2.10 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 3.21 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04164 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1299208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299208 -389.51289 -389.51289 -64.392557 43.772921 -69.822194 -167.1284 -389.51289 0 1299300 -389.51316 -389.51316 -0.22764054 -0.094880835 -0.350691 -0.23734979 -389.51316 0 1299400 -389.51317 -389.51317 -0.41901654 -0.059087954 -0.49918075 -0.69878091 -389.51317 0 1299500 -389.51317 -389.51317 -0.69235227 -0.85998175 0.27181896 -1.488894 -389.51317 0 1299600 -389.51317 -389.51317 -0.13970547 -0.16178327 -0.13969656 -0.11763658 -389.51317 0 1299700 -389.51317 -389.51317 0.0026402666 0.002558651 0.0022444776 0.0031176711 -389.51317 0 1299782 -389.51317 -389.51317 5.411459e-05 -0.0004801091 -0.00023578656 0.00087823943 -389.51317 0 Loop time of 0.318183 on 1 procs for 574 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 = -389.512885905 -389.513166148 -389.513166148 Force two-norm initial, final = 0.226433 1.35166e-06 Force max component initial, final = 0.198402 1.04266e-06 Final line search alpha, max atom move = 1 1.04266e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26986 | 0.26986 | 0.26986 | 0.0 | 84.81 Neigh | 0.0068223 | 0.0068223 | 0.0068223 | 0.0 | 2.14 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 3.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.14 Other | | 0.03082 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1299782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299782 -389.5025 -389.5025 50.622713 84.570004 -5.9895566 73.287691 -389.5025 0 1299800 -389.50283 -389.50283 5.5793474 20.150994 2.9162198 -6.3291717 -389.50283 0 1299900 -389.50285 -389.50285 0.34992397 -1.1056551 0.75996363 1.3954634 -389.50285 0 1300000 -389.50285 -389.50285 0.07023097 0.059452422 0.039943527 0.11129696 -389.50285 0 1300100 -389.50285 -389.50285 0.031415173 0.0225558 0.026362149 0.04532757 -389.50285 0 1300200 -389.50285 -389.50285 -0.00014131195 0.00010230063 -0.00033340221 -0.00019283427 -389.50285 0 1300244 -389.50285 -389.50285 -0.011599257 -0.0098816908 -0.011494184 -0.013421898 -389.50285 0 Loop time of 0.253748 on 1 procs for 462 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 = -389.502496642 -389.502847227 -389.502847227 Force two-norm initial, final = 0.152331 2.41015e-05 Force max component initial, final = 0.100386 1.59324e-05 Final line search alpha, max atom move = 1 1.59324e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21583 | 0.21583 | 0.21583 | 0.0 | 85.06 Neigh | 0.0047033 | 0.0047033 | 0.0047033 | 0.0 | 1.85 Comm | 0.008064 | 0.008064 | 0.008064 | 0.0 | 3.18 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.13 Other | | 0.02476 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 1300244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300244 -389.46347 -389.46347 81.391459 51.387091 33.248067 159.53922 -389.46347 0 1300300 -389.46447 -389.46447 1.1988851 1.4378112 5.8972566 -3.7384123 -389.46447 0 1300400 -389.46447 -389.46447 -0.85172381 -0.98869178 -0.76399525 -0.80248439 -389.46447 0 1300500 -389.46447 -389.46447 0.45507446 0.28137139 0.58091632 0.50293568 -389.46447 0 1300600 -389.46447 -389.46447 -0.0021136784 -0.015094137 0.014582493 -0.0058293906 -389.46447 0 1300700 -389.46447 -389.46447 -6.7344737e-06 -1.9787235e-05 -2.2079362e-05 2.1663176e-05 -389.46447 0 1300800 -389.46447 -389.46447 6.6528779e-07 -2.5479857e-06 2.0356764e-05 -1.5812915e-05 -389.46447 0 1300803 -389.46447 -389.46447 -6.9515405e-07 3.5783579e-05 -2.0354199e-05 -1.7514841e-05 -389.46447 0 Loop time of 0.3096 on 1 procs for 559 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 = -389.4634721 -389.464472651 -389.464472651 Force two-norm initial, final = 0.239738 6.19557e-08 Force max component initial, final = 0.189391 4.24847e-08 Final line search alpha, max atom move = 1 4.24847e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26075 | 0.26075 | 0.26075 | 0.0 | 84.22 Neigh | 0.0082452 | 0.0082452 | 0.0082452 | 0.0 | 2.66 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 3.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.13 Other | | 0.02995 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1300803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300803 -389.40357 -389.40357 139.47952 20.909543 77.088716 320.44031 -389.40357 0 1300900 -389.4055 -389.4055 -4.0108325 -9.8998342 -7.5733712 5.4407079 -389.4055 0 1301000 -389.40551 -389.40551 -0.23629009 -0.085198177 -0.093908615 -0.52976349 -389.40551 0 1301100 -389.40551 -389.40551 0.088121441 0.25487881 -0.19197779 0.2014633 -389.40551 0 1301200 -389.40551 -389.40551 0.012175068 -0.00082917898 0.044255732 -0.0069013501 -389.40551 0 1301300 -389.40551 -389.40551 5.4562122e-05 8.3200999e-05 0.00026128711 -0.00018080174 -389.40551 0 1301400 -389.40551 -389.40551 -6.7662658e-06 5.5674503e-06 -2.565974e-06 -2.3300274e-05 -389.40551 0 1301500 -389.40551 -389.40551 -2.8590936e-06 6.2599719e-06 -2.586606e-06 -1.2250647e-05 -389.40551 0 1301600 -389.40551 -389.40551 -1.457354e-07 -1.5375907e-07 -1.5766881e-07 -1.2577833e-07 -389.40551 0 1301634 -389.40551 -389.40551 1.3769545e-09 1.2299881e-10 -2.2212915e-09 6.2291562e-09 -389.40551 0 Loop time of 0.469028 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403567539 -389.405513493 -389.405513493 Force two-norm initial, final = 0.426879 1.84013e-11 Force max component initial, final = 0.380442 7.39502e-12 Final line search alpha, max atom move = 1 7.39502e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39081 | 0.39081 | 0.39081 | 0.0 | 83.32 Neigh | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.64 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.32 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.13 Other | | 0.04487 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301634 -389.3322 -389.3322 173.32916 0.6162257 100.65805 418.71321 -389.3322 0 1301700 -389.33484 -389.33484 -3.6187531 -14.941774 7.4045807 -3.3190659 -389.33484 0 1301800 -389.33487 -389.33487 -0.10711862 -0.37016301 0.23296966 -0.1841625 -389.33487 0 1301900 -389.33487 -389.33487 -0.62799731 -1.1899154 -0.45787573 -0.23620079 -389.33487 0 1302000 -389.33487 -389.33487 0.59014437 0.67287516 0.43178302 0.66577491 -389.33487 0 1302100 -389.33487 -389.33487 0.0012925254 0.034870526 0.060108125 -0.091101074 -389.33487 0 1302200 -389.33487 -389.33487 -0.0019200254 0.00055175682 -0.0083282626 0.0020164295 -389.33487 0 1302300 -389.33487 -389.33487 0.00010715923 2.1201218e-05 0.00015843494 0.00014184153 -389.33487 0 1302400 -389.33487 -389.33487 4.5054703e-08 3.7187592e-08 -1.1954856e-08 1.0993137e-07 -389.33487 0 1302484 -389.33487 -389.33487 -1.2935241e-07 -1.4327734e-07 -1.063362e-07 -1.3844368e-07 -389.33487 0 Loop time of 0.486481 on 1 procs for 850 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332200519 -389.334870355 -389.334870355 Force two-norm initial, final = 0.545737 2.68875e-10 Force max component initial, final = 0.497213 1.70202e-10 Final line search alpha, max atom move = 1 1.70202e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39766 | 0.39766 | 0.39766 | 0.0 | 81.74 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 5.31 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 3.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.0457 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 89 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302484 -389.25922 -389.25922 168.01782 -18.704755 92.29922 430.459 -389.25922 0 1302500 -389.26148 -389.26148 -16.166829 -19.720035 -13.359834 -15.420617 -389.26148 0 1302600 -389.26179 -389.26179 -7.7955625 -10.191671 0.15817291 -13.35319 -389.26179 0 1302700 -389.2618 -389.2618 -0.58884846 -1.2527452 -0.1138377 -0.39996252 -389.2618 0 1302800 -389.2618 -389.2618 -0.26568045 -0.43792148 -0.5862632 0.22714333 -389.2618 0 1302900 -389.2618 -389.2618 -0.02681765 -0.033368384 -0.03982536 -0.0072592057 -389.2618 0 1303000 -389.2618 -389.2618 -0.009356451 -0.0076596889 -0.008908059 -0.011501605 -389.2618 0 1303100 -389.2618 -389.2618 -0.0051144482 0.0034895696 -0.007758076 -0.011074838 -389.2618 0 1303200 -389.2618 -389.2618 -2.5222858e-05 -0.00059315946 -0.0028276431 0.003345134 -389.2618 0 1303300 -389.2618 -389.2618 2.6607224e-06 -1.3878407e-05 -2.9208289e-05 5.1068863e-05 -389.2618 0 1303400 -389.2618 -389.2618 -7.2182161e-09 8.7977474e-08 4.9479423e-08 -1.5911155e-07 -389.2618 0 1303500 -389.2618 -389.2618 3.1337578e-08 2.651476e-08 2.9226854e-08 3.8271119e-08 -389.2618 0 1303529 -389.2618 -389.2618 7.6520557e-09 7.763049e-09 7.7850352e-09 7.4080828e-09 -389.2618 0 Loop time of 0.583903 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25922266 -389.261802121 -389.261802121 Force two-norm initial, final = 0.554774 1.65162e-11 Force max component initial, final = 0.51129 9.24939e-12 Final line search alpha, max atom move = 1 9.24939e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48801 | 0.48801 | 0.48801 | 0.0 | 83.58 Neigh | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.51 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.05544 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1303529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303529 -389.19133 -389.19133 154.15193 -7.1488076 76.033625 393.57099 -389.19133 0 1303600 -389.19337 -389.19337 -3.5599362 -4.1294539 -3.2045831 -3.3457715 -389.19337 0 1303700 -389.1934 -389.1934 -2.2003257 -1.9843497 -3.5114668 -1.1051605 -389.1934 0 1303800 -389.19341 -389.19341 -0.41799602 -0.38637892 -0.91376503 0.046155879 -389.19341 0 1303900 -389.19341 -389.19341 0.16003142 0.28611447 0.064088645 0.12989115 -389.19341 0 1304000 -389.19341 -389.19341 0.045903455 0.027520465 0.065057797 0.045132104 -389.19341 0 1304100 -389.19341 -389.19341 2.1882978e-05 4.8517762e-05 -1.1855362e-05 2.8986536e-05 -389.19341 0 1304200 -389.19341 -389.19341 8.6996329e-06 -4.9053048e-06 1.0638919e-05 2.0365284e-05 -389.19341 0 1304300 -389.19341 -389.19341 -2.4058794e-07 -1.5014641e-07 1.8479455e-08 -5.9009687e-07 -389.19341 0 1304345 -389.19341 -389.19341 7.0004447e-09 2.1214207e-08 4.6329957e-09 -4.8458684e-09 -389.19341 0 Loop time of 0.458942 on 1 procs for 816 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191331564 -389.193405912 -389.193405912 Force two-norm initial, final = 0.503191 3.37855e-11 Force max component initial, final = 0.467594 2.52117e-11 Final line search alpha, max atom move = 1 2.52117e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38047 | 0.38047 | 0.38047 | 0.0 | 82.90 Neigh | 0.019645 | 0.019645 | 0.019645 | 0.0 | 4.28 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.28 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.13 Other | | 0.04307 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 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 : 1304345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304345 -389.13375 -389.13375 143.588 30.659847 57.371901 342.73226 -389.13375 0 1304400 -389.13525 -389.13525 2.5342773 6.7584131 1.1869618 -0.34254308 -389.13525 0 1304500 -389.13529 -389.13529 0.017874836 0.2358462 -0.24779326 0.065571562 -389.13529 0 1304600 -389.13529 -389.13529 0.072829604 0.065270507 0.093217336 0.06000097 -389.13529 0 1304700 -389.13529 -389.13529 0.0011990554 -0.0019425923 0.026337512 -0.020797753 -389.13529 0 1304800 -389.13529 -389.13529 -0.00045431245 -0.001281027 0.00038444683 -0.00046635721 -389.13529 0 1304900 -389.13529 -389.13529 -0.00010042538 -0.00020186703 3.3460687e-05 -0.0001328698 -389.13529 0 1305000 -389.13529 -389.13529 -2.3596682e-06 -1.3169925e-06 -1.2412045e-06 -4.5208076e-06 -389.13529 0 1305003 -389.13529 -389.13529 3.3901247e-06 2.1524552e-06 5.078392e-06 2.939527e-06 -389.13529 0 Loop time of 0.370137 on 1 procs for 658 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 = -389.133747539 -389.135290949 -389.135290949 Force two-norm initial, final = 0.436383 2.32543e-08 Force max component initial, final = 0.407292 6.03692e-09 Final line search alpha, max atom move = 1 6.03692e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30709 | 0.30709 | 0.30709 | 0.0 | 82.97 Neigh | 0.015418 | 0.015418 | 0.015418 | 0.0 | 4.17 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 3.29 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.13 Other | | 0.03489 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1305003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305003 -389.08976 -389.08976 90.283713 -28.007892 23.364027 275.49501 -389.08976 0 1305100 -389.09068 -389.09068 0.36675162 -1.5654905 -0.35511188 3.0208572 -389.09068 0 1305200 -389.09068 -389.09068 -0.14991239 -0.6548346 0.93764574 -0.73254832 -389.09068 0 1305300 -389.09068 -389.09068 -0.15095364 -0.1397035 -0.15623168 -0.15692572 -389.09068 0 1305400 -389.09068 -389.09068 0.0060418977 0.0063069219 0.0068595403 0.004959231 -389.09068 0 1305491 -389.09068 -389.09068 -9.8741494e-06 -1.2755255e-05 -4.0771216e-06 -1.2790072e-05 -389.09068 0 Loop time of 0.27954 on 1 procs for 488 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 = -389.089763262 -389.090684749 -389.090684749 Force two-norm initial, final = 0.34575 1.74485e-07 Force max component initial, final = 0.327467 5.19068e-08 Final line search alpha, max atom move = 1 5.19068e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22735 | 0.22735 | 0.22735 | 0.0 | 81.33 Neigh | 0.016624 | 0.016624 | 0.016624 | 0.0 | 5.95 Comm | 0.0093462 | 0.0093462 | 0.0093462 | 0.0 | 3.34 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.02581 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1305491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305491 -389.05609 -389.05609 85.786464 9.8639781 5.6401026 241.85531 -389.05609 0 1305500 -389.05651 -389.05651 -9.7666644 -17.017111 -15.538523 3.2556413 -389.05651 0 1305600 -389.05673 -389.05673 -11.919094 -17.950309 -8.0847243 -9.7222483 -389.05673 0 1305700 -389.05674 -389.05674 0.40737772 0.32317102 1.082458 -0.18349584 -389.05674 0 1305800 -389.05674 -389.05674 -0.036717113 0.2004282 -0.03536325 -0.27521629 -389.05674 0 1305900 -389.05674 -389.05674 -8.5535088e-05 0.0017590062 -0.0031442807 0.0011286692 -389.05674 0 1306000 -389.05674 -389.05674 -2.9593742e-05 -2.0022749e-05 -3.3198801e-05 -3.5559674e-05 -389.05674 0 1306100 -389.05674 -389.05674 -3.7049212e-08 7.4576939e-08 -1.1918413e-07 -6.6540444e-08 -389.05674 0 1306200 -389.05674 -389.05674 4.0315955e-10 4.7489763e-10 1.1367407e-09 -4.0215967e-10 -389.05674 0 1306252 -389.05674 -389.05674 5.2245816e-09 5.6341265e-09 5.0019718e-09 5.0376463e-09 -389.05674 0 Loop time of 0.463149 on 1 procs for 761 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 = -389.056087489 -389.056735622 -389.056735622 Force two-norm initial, final = 0.298996 1.08657e-11 Force max component initial, final = 0.287526 6.69902e-12 Final line search alpha, max atom move = 1 6.69902e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38997 | 0.38997 | 0.38997 | 0.0 | 84.20 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 3.94 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 3.04 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.11 Other | | 0.04026 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1306252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306252 -389.0352 -389.0352 149.93679 181.51809 17.682124 250.61015 -389.0352 0 1306300 -389.0358 -389.0358 -1.598704 -0.82303527 -0.73915806 -3.2339187 -389.0358 0 1306400 -389.03584 -389.03584 1.0321024 0.85537755 0.87161342 1.3693164 -389.03584 0 1306500 -389.03584 -389.03584 0.20787845 0.24141644 0.23224134 0.14997758 -389.03584 0 1306600 -389.03584 -389.03584 0.00064899698 0.0010241878 0.00043926765 0.00048353551 -389.03584 0 1306700 -389.03584 -389.03584 -2.1860714e-05 -2.1824203e-05 -2.3862144e-05 -1.9895795e-05 -389.03584 0 1306800 -389.03584 -389.03584 1.2589818e-07 5.5938838e-07 5.822372e-07 -7.6393104e-07 -389.03584 0 1306900 -389.03584 -389.03584 4.0209282e-09 2.0162601e-08 3.6083797e-09 -1.1708196e-08 -389.03584 0 1306980 -389.03584 -389.03584 -5.5263728e-09 4.0138399e-09 3.9153052e-09 -2.4508264e-08 -389.03584 0 Loop time of 0.409752 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035204756 -389.035837799 -389.035837799 Force two-norm initial, final = 0.375191 3.04879e-11 Force max component initial, final = 0.297979 2.91415e-11 Final line search alpha, max atom move = 1 2.91415e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34091 | 0.34091 | 0.34091 | 0.0 | 83.20 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.75 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.29 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.14 Other | | 0.03936 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306980 -389.02826 -389.02826 77.005466 54.053336 8.386153 168.57691 -389.02826 0 1307000 -389.0284 -389.0284 -11.678604 -52.206721 26.756284 -9.5853754 -389.0284 0 1307100 -389.02845 -389.02845 -3.0520627 -8.632926 0.68169953 -1.2049616 -389.02845 0 1307200 -389.02846 -389.02846 -0.2125371 -0.36078341 -0.43862362 0.16179572 -389.02846 0 1307300 -389.02846 -389.02846 0.13702297 0.20200436 0.13131229 0.07775227 -389.02846 0 1307400 -389.02846 -389.02846 -0.00036291487 -0.00041796614 -0.00032137922 -0.00034939924 -389.02846 0 1307500 -389.02846 -389.02846 3.4643766e-07 -1.5476362e-06 4.8954189e-06 -2.3084697e-06 -389.02846 0 1307600 -389.02846 -389.02846 9.6660336e-09 -7.7538691e-08 6.727111e-08 3.9265682e-08 -389.02846 0 1307634 -389.02846 -389.02846 -5.8227571e-09 -7.3016904e-09 -6.4214559e-09 -3.7451249e-09 -389.02846 0 Loop time of 0.356036 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028258143 -389.028456306 -389.028456306 Force two-norm initial, final = 0.212667 1.48483e-11 Force max component initial, final = 0.200489 8.68481e-12 Final line search alpha, max atom move = 1 8.68481e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29876 | 0.29876 | 0.29876 | 0.0 | 83.91 Neigh | 0.0098784 | 0.0098784 | 0.0098784 | 0.0 | 2.77 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 3.32 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.13 Other | | 0.03504 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 34 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 : 1307634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307634 -389.03172 -389.03172 -25.174629 -132.07117 -6.6799248 63.227207 -389.03172 0 1307700 -389.0318 -389.0318 -0.96124883 -0.350697 -0.47419679 -2.0588527 -389.0318 0 1307800 -389.0318 -389.0318 -0.85313195 -0.58777375 -1.2483909 -0.72323121 -389.0318 0 1307900 -389.0318 -389.0318 -0.91326115 -1.3551177 -0.84212546 -0.54254033 -389.0318 0 1308000 -389.0318 -389.0318 0.66983023 0.47826403 1.1232431 0.40798353 -389.0318 0 1308100 -389.0318 -389.0318 0.02425298 0.0088476877 0.092134741 -0.028223488 -389.0318 0 1308200 -389.0318 -389.0318 0.0023306492 0.0020823251 0.0068449461 -0.0019353237 -389.0318 0 1308300 -389.0318 -389.0318 0.0024546219 0.002993341 0.002401574 0.0019689507 -389.0318 0 1308400 -389.0318 -389.0318 0.00022459187 0.00016735433 0.00028844869 0.00021797258 -389.0318 0 1308500 -389.0318 -389.0318 1.9364096e-08 -3.2766816e-07 -7.2339347e-08 4.5809979e-07 -389.0318 0 1308600 -389.0318 -389.0318 -2.9069998e-09 -8.0379928e-09 1.3834093e-09 -2.0664158e-09 -389.0318 0 1308692 -389.0318 -389.0318 2.9230704e-10 5.4607617e-10 -2.0375036e-10 5.345953e-10 -389.0318 0 Loop time of 0.567113 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 = -389.031721583 -389.031803111 -389.031803111 Force two-norm initial, final = 0.176962 2.18903e-12 Force max component initial, final = 0.157093 6.70908e-13 Final line search alpha, max atom move = 1 6.70908e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48424 | 0.48424 | 0.48424 | 0.0 | 85.39 Neigh | 0.0069232 | 0.0069232 | 0.0069232 | 0.0 | 1.22 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 3.27 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.13 Other | | 0.05655 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308692 -389.04901 -389.04901 -10.733469 -86.7806 6.085859 48.494336 -389.04901 0 1308700 -389.04916 -389.04916 -2.6631526 -2.1194536 -2.6796838 -3.1903204 -389.04916 0 1308800 -389.04917 -389.04917 0.72823667 -0.89224283 1.5308983 1.5460545 -389.04917 0 1308900 -389.04917 -389.04917 0.75402471 0.37231617 0.61770628 1.2720517 -389.04917 0 1309000 -389.04917 -389.04917 0.44914282 0.58280607 0.80202485 -0.037402452 -389.04917 0 1309100 -389.04917 -389.04917 -0.0096006344 -0.019587302 -0.0031238556 -0.0060907454 -389.04917 0 1309170 -389.04917 -389.04917 -0.00017323329 0.00024520778 -0.00056485522 -0.00020005243 -389.04917 0 Loop time of 0.25528 on 1 procs for 478 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 = -389.04900707 -389.049166856 -389.049166856 Force two-norm initial, final = 0.128877 3.00393e-06 Force max component initial, final = 0.10322 6.71832e-07 Final line search alpha, max atom move = 1 6.71832e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21808 | 0.21808 | 0.21808 | 0.0 | 85.43 Neigh | 0.0033729 | 0.0033729 | 0.0033729 | 0.0 | 1.32 Comm | 0.00823 | 0.00823 | 0.00823 | 0.0 | 3.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.15 Other | | 0.02517 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1309170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309170 -389.07808 -389.07808 8.4025302 60.622012 5.2340709 -40.648492 -389.07808 0 1309200 -389.0783 -389.0783 -0.2491022 -0.10680844 -0.14117661 -0.49932157 -389.0783 0 1309300 -389.0783 -389.0783 -0.59475625 -0.61075138 -0.58784182 -0.58567555 -389.0783 0 1309400 -389.0783 -389.0783 -0.071991359 -0.12598908 -0.061483862 -0.028501132 -389.0783 0 1309500 -389.0783 -389.0783 -0.013681317 -0.0058421489 -0.036629688 0.0014278871 -389.0783 0 1309600 -389.0783 -389.0783 0.00011086161 0.00061135094 0.00014399907 -0.00042276518 -389.0783 0 1309700 -389.0783 -389.0783 0.00011143456 0.00016782805 -8.5294733e-06 0.00017500512 -389.0783 0 1309800 -389.0783 -389.0783 2.3399139e-07 4.2145208e-07 7.8676971e-08 2.0184512e-07 -389.0783 0 1309875 -389.0783 -389.0783 2.22491e-09 9.6378646e-09 7.5040569e-09 -1.0467191e-08 -389.0783 0 Loop time of 0.376239 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078079757 -389.078303393 -389.078303393 Force two-norm initial, final = 0.105817 1.98891e-11 Force max component initial, final = 0.072105 1.24504e-11 Final line search alpha, max atom move = 1 1.24504e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32076 | 0.32076 | 0.32076 | 0.0 | 85.25 Neigh | 0.0056727 | 0.0056727 | 0.0056727 | 0.0 | 1.51 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 3.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Other | | 0.03706 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 1309875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309875 -389.11644 -389.11644 -106.23845 -47.398168 -46.424822 -224.89237 -389.11644 0 1309900 -389.1172 -389.1172 -2.231481 0.25672782 -3.3621329 -3.589038 -389.1172 0 1310000 -389.11725 -389.11725 -0.069895926 0.090838277 0.74917457 -1.0497006 -389.11725 0 1310100 -389.11725 -389.11725 -0.63464818 0.15292197 -1.2163759 -0.84049064 -389.11725 0 1310200 -389.11726 -389.11726 0.47510788 -0.27535724 0.31505522 1.3856257 -389.11726 0 1310300 -389.11726 -389.11726 0.056796645 -0.17460564 0.026805703 0.31818988 -389.11726 0 1310400 -389.11726 -389.11726 0.039471353 0.045234253 0.029348304 0.043831504 -389.11726 0 1310500 -389.11726 -389.11726 1.8372061e-05 0.0028812088 0.00022662342 -0.003052716 -389.11726 0 1310594 -389.11726 -389.11726 2.1146059e-06 2.1706429e-06 2.5691749e-06 1.6039999e-06 -389.11726 0 Loop time of 0.405455 on 1 procs for 719 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 = -389.116441089 -389.11725585 -389.11725585 Force two-norm initial, final = 0.295121 1.17526e-07 Force max component initial, final = 0.267491 3.80392e-08 Final line search alpha, max atom move = 1 3.80392e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.342 | 0.342 | 0.342 | 0.0 | 84.35 Neigh | 0.011903 | 0.011903 | 0.011903 | 0.0 | 2.94 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 3.17 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.13 Other | | 0.03807 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 1310594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310594 -389.16612 -389.16612 -134.40176 -67.294316 -64.73513 -271.17583 -389.16612 0 1310600 -389.16708 -389.16708 -30.149949 -24.780862 -25.125 -40.543984 -389.16708 0 1310700 -389.16736 -389.16736 1.4818509 3.7642911 -1.8103644 2.4916259 -389.16736 0 1310800 -389.16737 -389.16737 0.28405572 0.14569454 0.37212035 0.33435227 -389.16737 0 1310900 -389.16737 -389.16737 0.33761147 0.33872866 0.44821346 0.2258923 -389.16737 0 1311000 -389.16737 -389.16737 0.00066274562 0.0072507834 -0.00012445604 -0.0051380905 -389.16737 0 1311100 -389.16737 -389.16737 -0.0059454182 0.0029534326 -0.017325204 -0.0034644831 -389.16737 0 1311200 -389.16737 -389.16737 -0.00062147115 -0.004591379 0.00233301 0.00039395555 -389.16737 0 1311300 -389.16737 -389.16737 0.0001189029 0.00012299885 0.00011969795 0.0001140119 -389.16737 0 1311400 -389.16737 -389.16737 1.0433335e-05 8.0048877e-06 1.33396e-05 9.9555163e-06 -389.16737 0 1311478 -389.16737 -389.16737 2.0435724e-08 1.7070992e-08 1.6271841e-08 2.7964339e-08 -389.16737 0 Loop time of 0.485276 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166117283 -389.167374445 -389.167374445 Force two-norm initial, final = 0.36192 5.37697e-11 Force max component initial, final = 0.32249 3.32559e-11 Final line search alpha, max atom move = 1 3.32559e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40273 | 0.40273 | 0.40273 | 0.0 | 82.99 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.88 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 3.34 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.04684 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1311478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311478 -389.2224 -389.2224 -135.76558 -43.342924 -74.828275 -289.12553 -389.2224 0 1311500 -389.22386 -389.22386 -20.998431 -29.393005 31.503777 -65.106065 -389.22386 0 1311600 -389.22396 -389.22396 3.6236619 3.4525607 4.3829341 3.035491 -389.22396 0 1311700 -389.22396 -389.22396 -0.0043656943 -0.0020153965 0.016030156 -0.027111843 -389.22396 0 1311800 -389.22396 -389.22396 -0.0076723618 -0.0085196537 -0.0073131681 -0.0071842637 -389.22396 0 1311900 -389.22396 -389.22396 0.000217729 0.00025559981 0.00017979852 0.00021778869 -389.22396 0 1311937 -389.22396 -389.22396 3.990812e-08 6.4487021e-06 1.5195106e-06 -7.8484883e-06 -389.22396 0 Loop time of 0.258147 on 1 procs for 459 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 = -389.222402786 -389.223964664 -389.223964664 Force two-norm initial, final = 0.383718 1.5629e-08 Force max component initial, final = 0.343769 9.332e-09 Final line search alpha, max atom move = 1 9.332e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21063 | 0.21063 | 0.21063 | 0.0 | 81.59 Neigh | 0.014158 | 0.014158 | 0.014158 | 0.0 | 5.48 Comm | 0.0087454 | 0.0087454 | 0.0087454 | 0.0 | 3.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.13 Other | | 0.02423 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1311937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311937 -389.28064 -389.28064 -238.14639 -104.59125 -89.032928 -520.81501 -389.28064 0 1312000 -389.28394 -389.28394 25.134989 10.130598 41.434273 23.840097 -389.28394 0 1312100 -389.28412 -389.28412 1.2265226 -0.31754849 -0.96467815 4.9617945 -389.28412 0 1312200 -389.28413 -389.28413 -0.046804328 -0.54436677 0.9027309 -0.49877711 -389.28413 0 1312300 -389.28413 -389.28413 -0.4905849 -0.2473396 -1.9027215 0.6783064 -389.28413 0 1312400 -389.28413 -389.28413 -0.16666188 -0.054563601 -0.22383628 -0.22158577 -389.28413 0 1312500 -389.28413 -389.28413 -0.081965078 -0.071723014 -0.082466637 -0.091705582 -389.28413 0 1312600 -389.28413 -389.28413 -0.056915326 -0.06898054 -0.055008045 -0.046757392 -389.28413 0 1312689 -389.28413 -389.28413 -0.001159286 0.0080325072 -0.0073581105 -0.0041522547 -389.28413 0 Loop time of 0.429037 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 = -389.280637962 -389.284130545 -389.284130545 Force two-norm initial, final = 0.661124 3.33996e-05 Force max component initial, final = 0.619123 9.54435e-06 Final line search alpha, max atom move = 1 9.54435e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34607 | 0.34607 | 0.34607 | 0.0 | 80.66 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 6.26 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 3.45 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.04071 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312689 -389.34194 -389.34194 -226.23124 -90.710221 -88.12396 -499.85954 -389.34194 0 1312700 -389.34424 -389.34424 -232.27341 -361.49092 -388.3185 52.989191 -389.34424 0 1312800 -389.34503 -389.34503 45.27226 51.939404 38.005309 45.872066 -389.34503 0 1312900 -389.34506 -389.34506 0.074136304 0.5357634 0.70827913 -1.0216336 -389.34506 0 1313000 -389.34506 -389.34506 0.20004307 0.21550699 0.69707739 -0.31245519 -389.34506 0 1313100 -389.34506 -389.34506 0.0041369119 -0.015620326 0.00065771641 0.027373346 -389.34506 0 1313200 -389.34506 -389.34506 0.001608579 0.0015195706 0.0015959571 0.0017102091 -389.34506 0 1313300 -389.34506 -389.34506 1.6537674e-06 1.0026378e-06 -2.1132621e-06 6.0719266e-06 -389.34506 0 1313400 -389.34506 -389.34506 -1.3657045e-07 -3.4490325e-07 -2.4248865e-07 1.7768055e-07 -389.34506 0 1313500 -389.34506 -389.34506 1.0733697e-07 8.6881967e-08 1.1016582e-07 1.2496311e-07 -389.34506 0 1313517 -389.34506 -389.34506 -2.0826458e-09 4.4126903e-09 -8.0115865e-09 -2.6490413e-09 -389.34506 0 Loop time of 0.452302 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34194472 -389.345061906 -389.345061906 Force two-norm initial, final = 0.634626 1.44508e-11 Force max component initial, final = 0.59396 9.51575e-12 Final line search alpha, max atom move = 1 9.51575e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37352 | 0.37352 | 0.37352 | 0.0 | 82.58 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 3.98 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 3.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.13 Other | | 0.04457 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1313517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313517 -389.39407 -389.39407 -157.29723 -67.762246 -62.237118 -341.89234 -389.39407 0 1313600 -389.39584 -389.39584 -7.0510845 -8.4318488 -3.4405436 -9.2808612 -389.39584 0 1313700 -389.39585 -389.39585 -0.26220998 -0.41606094 -0.26283764 -0.10773137 -389.39585 0 1313800 -389.39585 -389.39585 -0.35206824 -0.070079512 -0.097738858 -0.88838636 -389.39585 0 1313900 -389.39585 -389.39585 0.28915222 -0.28083441 0.67865457 0.46963651 -389.39585 0 1314000 -389.39585 -389.39585 0.00037315097 0.0077442263 -0.0074300299 0.00080525652 -389.39585 0 1314100 -389.39585 -389.39585 -0.00033352029 -0.00032587214 -0.00035675916 -0.00031792957 -389.39585 0 1314200 -389.39585 -389.39585 7.8605751e-05 5.7239187e-05 0.00010349421 7.5083861e-05 -389.39585 0 1314300 -389.39585 -389.39585 7.157097e-07 7.5343807e-07 9.0638791e-07 4.8730313e-07 -389.39585 0 1314400 -389.39585 -389.39585 -4.5670658e-11 -3.1702624e-09 -1.0957335e-09 4.1289839e-09 -389.39585 0 1314436 -389.39585 -389.39585 -7.2487464e-09 -1.4348349e-08 -8.7227466e-09 1.3248566e-09 -389.39585 0 Loop time of 0.492113 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 = -389.394070192 -389.39584671 -389.39584671 Force two-norm initial, final = 0.441475 2.03719e-11 Force max component initial, final = 0.406111 1.70383e-11 Final line search alpha, max atom move = 1 1.70383e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41526 | 0.41526 | 0.41526 | 0.0 | 84.38 Neigh | 0.010189 | 0.010189 | 0.010189 | 0.0 | 2.07 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 3.34 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.04948 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1314436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314436 -389.42648 -389.42648 -67.6525 -50.757078 -11.441447 -140.75898 -389.42648 0 1314500 -389.42707 -389.42707 8.0412774 3.5197901 2.221534 18.382508 -389.42707 0 1314600 -389.42708 -389.42708 0.65847187 0.95528323 0.44993375 0.57019863 -389.42708 0 1314700 -389.42708 -389.42708 0.52678504 -0.096588652 1.3551196 0.32182417 -389.42708 0 1314800 -389.42708 -389.42708 -0.34283394 0.0056648727 -0.82646699 -0.20769971 -389.42708 0 1314900 -389.42708 -389.42708 0.12580279 0.014455661 0.37485542 -0.0119027 -389.42708 0 1315000 -389.42708 -389.42708 0.083734747 0.1679354 0.031147794 0.052121042 -389.42708 0 1315055 -389.42708 -389.42708 -0.044651798 -0.085014548 0.0020691744 -0.051010019 -389.42708 0 Loop time of 0.334129 on 1 procs for 619 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426484428 -389.427081506 -389.427081506 Force two-norm initial, final = 0.197554 0.000120803 Force max component initial, final = 0.167158 0.000100947 Final line search alpha, max atom move = 1 0.000100947 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27845 | 0.27845 | 0.27845 | 0.0 | 83.34 Neigh | 0.01138 | 0.01138 | 0.01138 | 0.0 | 3.41 Comm | 0.011145 | 0.011145 | 0.011145 | 0.0 | 3.34 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.12 Other | | 0.03267 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1315055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315055 -389.4334 -389.4334 -25.923751 -49.154549 29.648932 -58.265637 -389.4334 0 1315100 -389.43347 -389.43347 8.4385338 6.5569691 11.955989 6.8026429 -389.43347 0 1315200 -389.43348 -389.43348 -0.076970495 -0.10291532 -0.062696115 -0.065300048 -389.43348 0 1315300 -389.43348 -389.43348 -0.0032616751 -0.0042541287 0.00081855794 -0.0063494544 -389.43348 0 1315400 -389.43348 -389.43348 0.0093676736 0.0094349709 0.0051777132 0.013490337 -389.43348 0 1315500 -389.43348 -389.43348 0.00010623901 0.00014705316 1.207782e-05 0.00015958604 -389.43348 0 1315600 -389.43348 -389.43348 9.2390418e-06 9.5284814e-06 9.9531644e-06 8.2354796e-06 -389.43348 0 1315676 -389.43348 -389.43348 -4.4453382e-08 -4.9457027e-08 -4.860727e-08 -3.529585e-08 -389.43348 0 Loop time of 0.327112 on 1 procs for 621 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 = -389.433395811 -389.433477001 -389.433477001 Force two-norm initial, final = 0.100433 9.81561e-11 Force max component initial, final = 0.0691857 5.87242e-11 Final line search alpha, max atom move = 1 5.87242e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28063 | 0.28063 | 0.28063 | 0.0 | 85.79 Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 0.83 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 3.22 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.03271 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1315676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315676 -389.41315 -389.41315 50.507748 27.306377 90.944685 33.272182 -389.41315 0 1315700 -389.41355 -389.41355 -4.1442761 -13.546594 -2.5801376 3.6939033 -389.41355 0 1315800 -389.41355 -389.41355 -0.1797468 -0.2827188 -0.34538261 0.088861006 -389.41355 0 1315900 -389.41355 -389.41355 -0.075700841 0.021274541 -0.14148698 -0.10689008 -389.41355 0 1316000 -389.41355 -389.41355 0.02659441 -0.022571311 0.064505598 0.037848941 -389.41355 0 1316100 -389.41355 -389.41355 -0.0064543001 0.0064745772 -0.017933644 -0.0079038336 -389.41355 0 1316200 -389.41355 -389.41355 1.1946416e-05 -1.6723903e-05 2.2169353e-05 3.0393799e-05 -389.41355 0 1316300 -389.41355 -389.41355 -4.8648432e-10 -3.9647491e-07 1.9313408e-07 2.0188138e-07 -389.41355 0 1316334 -389.41355 -389.41355 1.299503e-08 1.6853818e-08 7.9798436e-09 1.4151429e-08 -389.41355 0 Loop time of 0.349216 on 1 procs for 658 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 = -389.413150971 -389.413550457 -389.413550457 Force two-norm initial, final = 0.145171 6.19465e-11 Force max component initial, final = 0.107982 2.00132e-11 Final line search alpha, max atom move = 1 2.00132e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2981 | 0.2981 | 0.2981 | 0.0 | 85.36 Neigh | 0.004329 | 0.004329 | 0.004329 | 0.0 | 1.24 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 3.24 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.14 Other | | 0.03489 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1316334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316334 -389.36239 -389.36239 165.54039 116.07344 104.74501 275.8027 -389.36239 0 1316400 -389.36437 -389.36437 -3.9057887 -11.155532 -3.0091375 2.4473036 -389.36437 0 1316500 -389.36438 -389.36438 1.2682957 1.0960999 2.0134356 0.69535175 -389.36438 0 1316600 -389.36439 -389.36439 0.41853291 0.49212514 0.38120142 0.38227215 -389.36439 0 1316700 -389.36439 -389.36439 3.6132228 6.3024144 1.5164557 3.0207983 -389.36439 0 1316800 -389.36439 -389.36439 -0.027169722 -0.062568122 -0.023525218 0.0045841737 -389.36439 0 1316900 -389.36439 -389.36439 -0.056948241 -0.071619567 -0.057209178 -0.042015977 -389.36439 0 1317000 -389.36439 -389.36439 0.0012619813 0.0012750638 0.0068639131 -0.0043530331 -389.36439 0 1317100 -389.36439 -389.36439 -3.7520949e-06 9.8353634e-05 -0.00035631885 0.00024670893 -389.36439 0 1317200 -389.36439 -389.36439 1.7521647e-05 1.5805584e-05 1.956876e-05 1.7190598e-05 -389.36439 0 1317300 -389.36439 -389.36439 -4.2848148e-09 -2.3304854e-08 2.8527871e-10 1.0165131e-08 -389.36439 0 1317330 -389.36439 -389.36439 7.7278662e-09 1.1321103e-08 1.1551907e-08 3.1058852e-10 -389.36439 0 Loop time of 0.534077 on 1 procs for 996 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362385197 -389.364386334 -389.364386334 Force two-norm initial, final = 0.416761 3.76341e-11 Force max component initial, final = 0.327493 1.37182e-11 Final line search alpha, max atom move = 1 1.37182e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 83.91 Neigh | 0.014837 | 0.014837 | 0.014837 | 0.0 | 2.78 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 3.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.05256 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1317330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317330 -389.28356 -389.28356 243.42317 139.1477 92.153768 498.96804 -389.28356 0 1317400 -389.28764 -389.28764 -4.0082251 -3.5173934 -3.8557708 -4.6515111 -389.28764 0 1317500 -389.28767 -389.28767 0.076414301 0.036347127 0.321931 -0.12903522 -389.28767 0 1317600 -389.28767 -389.28767 -0.00093256958 -0.022313346 -0.019820273 0.039335911 -389.28767 0 1317700 -389.28767 -389.28767 -0.003168541 0.018043656 -0.010423977 -0.017125302 -389.28767 0 1317716 -389.28767 -389.28767 -0.026542323 -0.023988174 -0.028099764 -0.027539031 -389.28767 0 Loop time of 0.219854 on 1 procs for 386 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 = -389.283561845 -389.287668027 -389.287668027 Force two-norm initial, final = 0.67326 5.50649e-05 Force max component initial, final = 0.592601 3.338e-05 Final line search alpha, max atom move = 1 3.338e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17408 | 0.17408 | 0.17408 | 0.0 | 79.18 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 7.76 Comm | 0.0078495 | 0.0078495 | 0.0078495 | 0.0 | 3.57 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.13 Other | | 0.02054 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1317716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317716 -389.18385 -389.18385 326.57752 168.49296 128.14888 683.09071 -389.18385 0 1317800 -389.19016 -389.19016 -3.2990403 -6.9047431 -0.29558077 -2.6967969 -389.19016 0 1317900 -389.19023 -389.19023 -0.033911057 0.051266381 -0.20564827 0.052648716 -389.19023 0 1318000 -389.19023 -389.19023 -0.32637203 -0.30922798 -0.23152753 -0.43836058 -389.19023 0 1318076 -389.19023 -389.19023 0.00079986892 -0.0022794603 0.0034350228 0.0012440442 -389.19023 0 Loop time of 0.219207 on 1 procs for 360 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 = -389.183845476 -389.190228721 -389.190228721 Force two-norm initial, final = 0.902588 6.40141e-06 Force max component initial, final = 0.811515 4.08225e-06 Final line search alpha, max atom move = 1 4.08225e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16523 | 0.16523 | 0.16523 | 0.0 | 75.38 Neigh | 0.025615 | 0.025615 | 0.025615 | 0.0 | 11.69 Comm | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 3.73 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.13 Other | | 0.01984 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318076 -389.07277 -389.07277 332.85084 146.25429 82.34709 769.95115 -389.07277 0 1318100 -389.07986 -389.07986 50.915935 -5.7020356 39.360189 119.08965 -389.07986 0 1318200 -389.08048 -389.08048 -1.6597476 -4.1753332 -0.032509991 -0.77139953 -389.08048 0 1318300 -389.08051 -389.08051 0.40831321 0.40779381 0.60054963 0.2165962 -389.08051 0 1318395 -389.08052 -389.08052 0.070186903 0.06224312 0.073519396 0.074798194 -389.08052 0 Loop time of 0.197836 on 1 procs for 319 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 = -389.072771847 -389.080516017 -389.080516017 Force two-norm initial, final = 0.989804 0.000188785 Force max component initial, final = 0.915076 8.88826e-05 Final line search alpha, max atom move = 1 8.88826e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14429 | 0.14429 | 0.14429 | 0.0 | 72.93 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 14.31 Comm | 0.0076022 | 0.0076022 | 0.0076022 | 0.0 | 3.84 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.11 Other | | 0.01738 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318395 -388.96103 -388.96103 354.38455 166.39497 84.455325 812.30336 -388.96103 0 1318400 -388.96617 -388.96617 43.389628 -242.51652 -328.17252 700.85792 -388.96617 0 1318500 -388.96984 -388.96984 2.3462578 17.513682 -6.2077501 -4.2671585 -388.96984 0 1318600 -388.96998 -388.96998 -0.075041249 1.1264318 -1.0762444 -0.27531107 -388.96998 0 1318700 -388.96998 -388.96998 0.027256153 0.045124769 0.023154461 0.013489228 -388.96998 0 1318800 -388.96998 -388.96998 0.097241368 0.066534051 0.070395622 0.15479443 -388.96998 0 1318900 -388.96998 -388.96998 -3.043823e-05 0.001239443 0.0010066778 -0.0023374355 -388.96998 0 1319000 -388.96998 -388.96998 -0.0013717995 -0.001274573 -0.0013210794 -0.0015197462 -388.96998 0 1319100 -388.96998 -388.96998 -3.5192515e-05 -0.00015342046 7.9747496e-05 -3.1904584e-05 -388.96998 0 1319200 -388.96998 -388.96998 -5.413165e-06 -5.5131926e-06 -5.5144446e-06 -5.2118578e-06 -388.96998 0 1319267 -388.96998 -388.96998 -9.3346078e-08 -1.5750153e-07 8.5070354e-08 -2.0760706e-07 -388.96998 0 Loop time of 0.486363 on 1 procs for 872 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 = -388.961034578 -388.969981985 -388.969981985 Force two-norm initial, final = 1.04025 3.28612e-10 Force max component initial, final = 0.965882 2.46827e-10 Final line search alpha, max atom move = 1 2.46827e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38903 | 0.38903 | 0.38903 | 0.0 | 79.99 Neigh | 0.032236 | 0.032236 | 0.032236 | 0.0 | 6.63 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 3.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.13 Other | | 0.04708 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319267 -388.86271 -388.86271 380.17986 251.69905 68.403341 820.43719 -388.86271 0 1319300 -388.87181 -388.87181 -14.93549 -54.256621 -26.872806 36.322957 -388.87181 0 1319400 -388.87317 -388.87317 -23.558409 -36.213421 -18.880037 -15.581768 -388.87317 0 1319500 -388.87324 -388.87324 -1.1025752 -0.038677463 -5.5490435 2.2799955 -388.87324 0 1319600 -388.87324 -388.87324 -0.83737351 -0.662369 -0.78361326 -1.0661383 -388.87324 0 1319700 -388.87324 -388.87324 -0.0096393491 -0.04682731 -0.018660691 0.036569954 -388.87324 0 1319800 -388.87324 -388.87324 -0.0092668794 -0.039615048 0.062346813 -0.050532404 -388.87324 0 1319900 -388.87324 -388.87324 -0.0025553328 -0.015688961 0.0060005529 0.0020224103 -388.87324 0 1320000 -388.87324 -388.87324 0.00070989826 0.00043353323 0.0017606583 -6.4496779e-05 -388.87324 0 1320100 -388.87324 -388.87324 -0.0002760671 -0.00025627592 -0.00027017746 -0.00030174793 -388.87324 0 1320116 -388.87324 -388.87324 -4.5060079e-07 2.9591595e-07 3.2509439e-07 -1.9728127e-06 -388.87324 0 Loop time of 0.472329 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 = -388.862713153 -388.873241904 -388.873241904 Force two-norm initial, final = 1.06627 1.38955e-08 Force max component initial, final = 0.976217 3.51256e-09 Final line search alpha, max atom move = 1 3.51256e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37604 | 0.37604 | 0.37604 | 0.0 | 79.61 Neigh | 0.033621 | 0.033621 | 0.033621 | 0.0 | 7.12 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.04523 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 119 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320116 -388.91197 -388.91197 -258.47769 -102.60844 -240.69771 -432.1269 -388.91197 0 1320200 -388.91555 -388.91555 -83.360359 -99.581963 -97.750404 -52.74871 -388.91555 0 1320300 -388.91563 -388.91563 0.19515249 0.31498783 0.18865986 0.081809773 -388.91563 0 1320400 -388.91563 -388.91563 -0.089016005 -0.17366892 -0.15611363 0.062734537 -388.91563 0 1320500 -388.91563 -388.91563 0.025058924 0.083943635 -0.028078836 0.019311974 -388.91563 0 1320600 -388.91563 -388.91563 -0.00073540866 -0.0018941308 0.00028614056 -0.00059823573 -388.91563 0 1320700 -388.91563 -388.91563 -0.0001321342 0.00019406995 -0.00083039891 0.00023992635 -388.91563 0 1320800 -388.91563 -388.91563 -1.7179362e-05 6.9078518e-06 7.3982931e-05 -0.00013242887 -388.91563 0 1320900 -388.91563 -388.91563 -4.734598e-09 6.3570334e-07 -4.9123085e-07 -1.5867628e-07 -388.91563 0 1320992 -388.91563 -388.91563 -1.5890228e-08 -2.3992578e-08 -1.0240101e-08 -1.3438004e-08 -388.91563 0 Loop time of 0.483023 on 1 procs for 876 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 = -388.911966405 -388.915633955 -388.915633955 Force two-norm initial, final = 0.617487 3.65493e-11 Force max component initial, final = 0.514687 2.85531e-11 Final line search alpha, max atom move = 1 2.85531e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38834 | 0.38834 | 0.38834 | 0.0 | 80.40 Neigh | 0.03072 | 0.03072 | 0.03072 | 0.0 | 6.36 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 3.50 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.14 Other | | 0.04628 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320992 -388.8278 -388.8278 400.44018 287.89597 120.86411 792.56046 -388.8278 0 1321000 -388.8326 -388.8326 -130.69217 -119.08236 -101.5856 -171.40854 -388.8326 0 1321100 -388.8372 -388.8372 -1.2241171 -1.7215011 -0.55365993 -1.3971902 -388.8372 0 1321200 -388.83743 -388.83743 4.8053926 8.5427922 0.71688466 5.1565011 -388.83743 0 1321300 -388.83743 -388.83743 -1.160936 -0.57903036 -2.1856623 -0.71811532 -388.83743 0 1321400 -388.83743 -388.83743 -0.0037270721 0.0043277466 -0.017414383 0.0019054204 -388.83743 0 1321500 -388.83743 -388.83743 8.2702842e-05 8.0421469e-05 6.4771401e-05 0.00010291566 -388.83743 0 1321600 -388.83743 -388.83743 2.5785946e-06 -5.4156918e-05 3.2070294e-05 2.9822407e-05 -388.83743 0 1321700 -388.83743 -388.83743 -1.0552312e-07 -6.4925066e-08 -1.51943e-07 -9.9701293e-08 -388.83743 0 1321800 -388.83743 -388.83743 1.4487062e-08 4.3404027e-09 1.4294746e-08 2.4826037e-08 -388.83743 0 1321805 -388.83743 -388.83743 -1.2179659e-09 -1.1071531e-09 -6.8784309e-10 -1.8589016e-09 -388.83743 0 Loop time of 0.45096 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 = -388.827804651 -388.837430118 -388.837430118 Force two-norm initial, final = 1.04926 4.9387e-12 Force max component initial, final = 0.943343 2.21223e-12 Final line search alpha, max atom move = 1 2.21223e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35952 | 0.35952 | 0.35952 | 0.0 | 79.72 Neigh | 0.031578 | 0.031578 | 0.031578 | 0.0 | 7.00 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.57 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04306 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 112 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 : 1321805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321805 -388.77026 -388.77026 229.3691 148.25243 52.300336 487.55454 -388.77026 0 1321900 -388.77447 -388.77447 -6.8823582 -11.880707 -2.4274871 -6.3388808 -388.77447 0 1322000 -388.77461 -388.77461 2.449399 2.6784304 2.2668333 2.4029331 -388.77461 0 1322100 -388.77462 -388.77462 -0.10272181 -0.32741631 -0.071156683 0.090407567 -388.77462 0 1322200 -388.77462 -388.77462 -0.16248519 0.084533705 -0.29272431 -0.27926495 -388.77462 0 1322300 -388.77462 -388.77462 0.000278956 0.0032909858 0.0043165681 -0.0067706859 -388.77462 0 1322339 -388.77462 -388.77462 -0.00030584898 -0.00023325462 0.00031799119 -0.0010022835 -388.77462 0 Loop time of 0.318379 on 1 procs for 534 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 = -388.770262745 -388.774616283 -388.774616283 Force two-norm initial, final = 0.641033 3.10189e-06 Force max component initial, final = 0.580834 1.19394e-06 Final line search alpha, max atom move = 1 1.19394e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23667 | 0.23667 | 0.23667 | 0.0 | 74.34 Neigh | 0.040804 | 0.040804 | 0.040804 | 0.0 | 12.82 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.75 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.12 Other | | 0.02854 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 145 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322339 -388.72124 -388.72124 201.39543 158.47962 54.558244 391.14843 -388.72124 0 1322400 -388.72455 -388.72455 12.08216 22.350558 -0.97739938 14.87332 -388.72455 0 1322500 -388.72466 -388.72466 17.936247 13.740833 24.070628 15.997279 -388.72466 0 1322600 -388.72469 -388.72469 2.553894 2.9769819 2.233504 2.4511961 -388.72469 0 1322700 -388.72469 -388.72469 -0.015285288 -0.016587211 -0.015577347 -0.013691306 -388.72469 0 1322800 -388.72469 -388.72469 -0.0050576884 -0.0054073882 -0.004804738 -0.004960939 -388.72469 0 1322876 -388.72469 -388.72469 -3.7994936e-05 -3.7223554e-05 -6.101831e-05 -1.5742944e-05 -388.72469 0 Loop time of 0.309034 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.721243349 -388.724687047 -388.724687047 Force two-norm initial, final = 0.5323 3.67427e-07 Force max component initial, final = 0.466213 7.70284e-08 Final line search alpha, max atom move = 1 7.70284e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2406 | 0.2406 | 0.2406 | 0.0 | 77.85 Neigh | 0.028394 | 0.028394 | 0.028394 | 0.0 | 9.19 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.59 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.12 Other | | 0.02851 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 1322876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322876 -388.68701 -388.68701 216.99139 266.44299 60.454168 324.07701 -388.68701 0 1322900 -388.68957 -388.68957 -156.00498 -142.90055 -123.65655 -201.45784 -388.68957 0 1323000 -388.68997 -388.68997 0.90641511 -0.17083361 -3.8146889 6.7047679 -388.68997 0 1323100 -388.6901 -388.6901 2.8077865 2.9824203 4.99126 0.44967917 -388.6901 0 1323200 -388.6901 -388.6901 0.2349969 -0.21127757 1.4320646 -0.51579634 -388.6901 0 1323300 -388.6901 -388.6901 -1.4996432 -1.9776789 -1.655395 -0.86585579 -388.6901 0 1323400 -388.6901 -388.6901 0.18274298 0.22554395 0.16979855 0.15288643 -388.6901 0 1323492 -388.6901 -388.6901 -0.0071526658 -0.0075065715 -0.0064886763 -0.0074627496 -388.6901 0 Loop time of 0.354244 on 1 procs for 616 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 = -388.68700655 -388.69009684 -388.69009684 Force two-norm initial, final = 0.523162 1.67203e-05 Force max component initial, final = 0.386462 8.95501e-06 Final line search alpha, max atom move = 1 8.95501e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 78.10 Neigh | 0.031046 | 0.031046 | 0.031046 | 0.0 | 8.76 Comm | 0.012781 | 0.012781 | 0.012781 | 0.0 | 3.61 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.12 Other | | 0.03323 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1323492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323492 -388.67023 -388.67023 221.64523 378.32669 52.798373 233.81062 -388.67023 0 1323500 -388.67133 -388.67133 78.407184 34.786512 125.52653 74.908507 -388.67133 0 1323600 -388.67265 -388.67265 -3.1679818 -10.86828 -3.3316439 4.6959782 -388.67265 0 1323700 -388.67268 -388.67268 0.31309337 -0.78077637 2.0834811 -0.3634246 -388.67268 0 1323800 -388.67268 -388.67268 0.006728869 -0.0094538668 -0.070507112 0.10014759 -388.67268 0 1323900 -388.67268 -388.67268 -0.063824061 -0.02243219 -0.10179681 -0.067243178 -388.67268 0 1324000 -388.67268 -388.67268 -0.0092382164 0.0023079215 -0.016930557 -0.013092014 -388.67268 0 1324100 -388.67268 -388.67268 -0.074457852 -0.12901391 -0.048749566 -0.045610074 -388.67268 0 1324200 -388.67268 -388.67268 -0.0097208905 -0.014889496 -0.0068884755 -0.0073846995 -388.67268 0 1324300 -388.67268 -388.67268 0.00031672786 0.0014939296 -0.00085384489 0.00031009888 -388.67268 0 1324400 -388.67268 -388.67268 4.9347783e-05 3.2649967e-06 7.2764635e-05 7.2013716e-05 -388.67268 0 1324500 -388.67268 -388.67268 6.9954755e-07 1.6619557e-07 1.7848421e-06 1.4760499e-07 -388.67268 0 1324600 -388.67268 -388.67268 -8.3566428e-08 -3.8688883e-07 7.6666092e-08 5.9523456e-08 -388.67268 0 1324696 -388.67268 -388.67268 -1.2535351e-09 1.64817e-10 -1.5911489e-09 -2.3342733e-09 -388.67268 0 Loop time of 0.651447 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67022738 -388.672681499 -388.672681499 Force two-norm initial, final = 0.543367 4.37789e-12 Force max component initial, final = 0.451421 2.78544e-12 Final line search alpha, max atom move = 1 2.78544e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53541 | 0.53541 | 0.53541 | 0.0 | 82.19 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 4.31 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 3.44 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.0646 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 98 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 : 1324696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324696 -388.66606 -388.66606 49.184838 57.763243 17.493059 72.298211 -388.66606 0 1324700 -388.6661 -388.6661 -16.089738 15.901164 -139.37688 75.206503 -388.6661 0 1324800 -388.66638 -388.66638 -3.0687633 -5.5022086 -3.6188978 -0.085183595 -388.66638 0 1324900 -388.66639 -388.66639 -0.30904527 -0.33700122 -0.66824179 0.078107206 -388.66639 0 1325000 -388.66639 -388.66639 -0.25080263 -0.10327799 -0.43609213 -0.21303777 -388.66639 0 1325100 -388.66639 -388.66639 0.077545027 0.028603987 0.32567242 -0.12164133 -388.66639 0 1325200 -388.66639 -388.66639 0.04809928 0.09228543 0.077665886 -0.025653476 -388.66639 0 1325214 -388.66639 -388.66639 0.014901021 0.013344539 0.011673071 0.019685452 -388.66639 0 Loop time of 0.290606 on 1 procs for 518 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 = -388.666058596 -388.66638679 -388.66638679 Force two-norm initial, final = 0.116693 5.1491e-05 Force max component initial, final = 0.0863213 2.35023e-05 Final line search alpha, max atom move = 1 2.35023e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23214 | 0.23214 | 0.23214 | 0.0 | 79.88 Neigh | 0.019584 | 0.019584 | 0.019584 | 0.0 | 6.74 Comm | 0.01028 | 0.01028 | 0.01028 | 0.0 | 3.54 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Other | | 0.02817 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 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 : 1325214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325214 -388.66646 -388.66646 -32.483208 -18.110078 -35.483761 -43.855786 -388.66646 0 1325300 -388.66653 -388.66653 0.16494472 2.9335032 0.12785726 -2.5665263 -388.66653 0 1325400 -388.66653 -388.66653 0.4546822 0.37163993 0.78882477 0.20358191 -388.66653 0 1325500 -388.66653 -388.66653 0.18253263 0.32986 0.45363857 -0.23590067 -388.66653 0 1325600 -388.66653 -388.66653 -0.0012778692 -0.0018418345 0.00053153545 -0.0025233086 -388.66653 0 1325700 -388.66653 -388.66653 -4.8262663e-05 -0.00049784708 5.0168962e-05 0.00030289013 -388.66653 0 1325785 -388.66653 -388.66653 3.7091929e-05 3.1791971e-05 8.5121396e-05 -5.6375818e-06 -388.66653 0 Loop time of 0.310545 on 1 procs for 571 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666456953 -388.666532896 -388.666532896 Force two-norm initial, final = 0.071854 1.14708e-07 Force max component initial, final = 0.052374 1.01641e-07 Final line search alpha, max atom move = 1 1.01641e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25869 | 0.25869 | 0.25869 | 0.0 | 83.30 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 3.34 Comm | 0.010463 | 0.010463 | 0.010463 | 0.0 | 3.37 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.12 Other | | 0.0306 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14255 ave 14255 max 14255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14255 Ave neighs/atom = 122.888 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 : 1325785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325785 -388.67338 -388.67338 -156.52914 -196.21424 -80.408244 -192.96492 -388.67338 0 1325800 -388.67433 -388.67433 7.7053846 43.936436 -103.2193 82.399014 -388.67433 0 1325900 -388.67505 -388.67505 0.39192473 4.9391925 2.7943332 -6.5577514 -388.67505 0 1326000 -388.67511 -388.67511 0.58210077 0.055612961 0.74079429 0.94989506 -388.67511 0 1326100 -388.67511 -388.67511 0.16407012 0.15089442 0.17862575 0.16269019 -388.67511 0 1326200 -388.67511 -388.67511 0.0037226026 0.00095249107 0.0051897052 0.0050256115 -388.67511 0 1326300 -388.67511 -388.67511 0.0041207813 0.0064618821 0.0009677755 0.0049326864 -388.67511 0 1326366 -388.67511 -388.67511 0.00069976781 0.00099154449 0.00052467104 0.00058308791 -388.67511 0 Loop time of 0.347016 on 1 procs for 581 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 = -388.673383655 -388.675110572 -388.675110572 Force two-norm initial, final = 0.34853 2.00863e-06 Force max component initial, final = 0.234295 1.1834e-06 Final line search alpha, max atom move = 1 1.1834e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26478 | 0.26478 | 0.26478 | 0.0 | 76.30 Neigh | 0.038358 | 0.038358 | 0.038358 | 0.0 | 11.05 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 3.59 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.03093 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326366 -388.69805 -388.69805 -241.6913 -330.48283 -86.529411 -308.06167 -388.69805 0 1326400 -388.70093 -388.70093 -10.493144 -3.8025331 -11.850658 -15.826242 -388.70093 0 1326500 -388.70156 -388.70156 -7.8378035 -3.7976032 -13.226981 -6.4888259 -388.70156 0 1326600 -388.70161 -388.70161 0.74779241 0.32757795 1.1671456 0.74865363 -388.70161 0 1326700 -388.70161 -388.70161 -0.0099488081 -0.018406622 0.0023475968 -0.013787399 -388.70161 0 1326800 -388.70161 -388.70161 -0.0006357338 -0.0030173105 0.0028607828 -0.0017506736 -388.70161 0 1326900 -388.70161 -388.70161 -9.2764053e-06 1.1870949e-05 -1.5125353e-05 -2.4574812e-05 -388.70161 0 1327000 -388.70161 -388.70161 -3.6642667e-07 -4.468901e-07 -2.0118637e-07 -4.5120353e-07 -388.70161 0 1327065 -388.70161 -388.70161 6.8650235e-08 -3.3308248e-08 1.9096726e-07 4.8291697e-08 -388.70161 0 Loop time of 0.389799 on 1 procs for 699 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 = -388.698050997 -388.701613681 -388.701613681 Force two-norm initial, final = 0.560501 2.43339e-10 Force max component initial, final = 0.394384 2.27682e-10 Final line search alpha, max atom move = 1 2.27682e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31778 | 0.31778 | 0.31778 | 0.0 | 81.52 Neigh | 0.020924 | 0.020924 | 0.020924 | 0.0 | 5.37 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 3.42 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.14 Other | | 0.03716 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 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 : 1327065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327065 -388.74211 -388.74211 -213.0946 -203.29549 -79.422941 -356.56537 -388.74211 0 1327100 -388.74517 -388.74517 -19.153525 -17.855806 -15.342594 -24.262174 -388.74517 0 1327200 -388.74558 -388.74558 -2.0870204 -1.9549902 -2.3256823 -1.9803888 -388.74558 0 1327300 -388.74561 -388.74561 -0.47349598 -0.6931981 -0.55884322 -0.16844663 -388.74561 0 1327400 -388.74561 -388.74561 -0.30336741 -0.15669517 -1.1284411 0.3750341 -388.74561 0 1327500 -388.74561 -388.74561 0.07153771 0.052808321 -0.036806866 0.19861167 -388.74561 0 1327600 -388.74561 -388.74561 0.10578103 0.026269408 0.11922355 0.17185012 -388.74561 0 1327700 -388.74561 -388.74561 0.041966085 0.046320137 0.058231346 0.02134677 -388.74561 0 1327800 -388.74561 -388.74561 0.43983384 0.40788233 0.46762168 0.4439975 -388.74561 0 1327881 -388.74561 -388.74561 -0.020852147 -0.029251414 0.0029454756 -0.036250502 -388.74561 0 Loop time of 0.465351 on 1 procs for 816 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 = -388.742106876 -388.745609963 -388.745609963 Force two-norm initial, final = 0.518115 5.71187e-05 Force max component initial, final = 0.425213 4.32313e-05 Final line search alpha, max atom move = 1 4.32313e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3728 | 0.3728 | 0.3728 | 0.0 | 80.11 Neigh | 0.032441 | 0.032441 | 0.032441 | 0.0 | 6.97 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 3.46 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04336 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 114 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 : 1327881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327881 -388.80007 -388.80007 -196.15844 -129.17514 -65.822492 -393.47768 -388.80007 0 1327900 -388.80312 -388.80312 29.954943 31.562216 29.351035 28.951579 -388.80312 0 1328000 -388.80373 -388.80373 2.7433164 0.54920987 12.659993 -4.9792542 -388.80373 0 1328100 -388.80376 -388.80376 -0.89961652 0.59473957 -2.2228163 -1.0707728 -388.80376 0 1328200 -388.80376 -388.80376 0.63353652 0.20647404 0.69772654 0.99640897 -388.80376 0 1328300 -388.80376 -388.80376 -0.073693091 -0.31418435 0.0082465632 0.084858512 -388.80376 0 1328400 -388.80376 -388.80376 0.00042836331 -0.01055652 0.0068588985 0.0049827112 -388.80376 0 1328500 -388.80376 -388.80376 0.00016721008 0.0002505443 -2.1971161e-05 0.00027305712 -388.80376 0 1328600 -388.80376 -388.80376 1.156997e-07 5.9153318e-08 2.660976e-07 2.184819e-08 -388.80376 0 1328700 -388.80376 -388.80376 -4.6057362e-08 -5.5935338e-08 -3.4991276e-08 -4.7245472e-08 -388.80376 0 1328762 -388.80376 -388.80376 -2.7345523e-09 -1.8073232e-09 -3.3831149e-09 -3.0132188e-09 -388.80376 0 Loop time of 0.484093 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80007235 -388.803757165 -388.803757165 Force two-norm initial, final = 0.525713 1.11165e-11 Force max component initial, final = 0.468984 4.03011e-12 Final line search alpha, max atom move = 1 4.03011e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40297 | 0.40297 | 0.40297 | 0.0 | 83.24 Neigh | 0.017609 | 0.017609 | 0.017609 | 0.0 | 3.64 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 3.31 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Other | | 0.04674 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 1328762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328762 -388.86993 -388.86993 -211.76243 -124.86047 -58.010535 -452.41629 -388.86993 0 1328800 -388.87399 -388.87399 30.394966 23.362814 12.375298 55.446785 -388.87399 0 1328900 -388.87434 -388.87434 -0.057283225 0.27586171 -1.6779739 1.2302625 -388.87434 0 1329000 -388.87435 -388.87435 -1.3189028 -0.90664503 -0.13272552 -2.9173378 -388.87435 0 1329100 -388.87435 -388.87435 -0.65934103 -1.6760627 0.24015123 -0.5421116 -388.87435 0 1329200 -388.87435 -388.87435 -0.054596393 -0.072667734 0.042618653 -0.1337401 -388.87435 0 1329300 -388.87435 -388.87435 0.1135137 0.089943939 0.13233365 0.11826352 -388.87435 0 1329400 -388.87435 -388.87435 -0.05423133 -0.066174686 -0.060648013 -0.035871293 -388.87435 0 1329500 -388.87435 -388.87435 -0.0012496457 -0.0011591377 -0.0011957928 -0.0013940065 -388.87435 0 1329600 -388.87435 -388.87435 -8.9654332e-07 7.2392068e-06 -7.3942637e-06 -2.534573e-06 -388.87435 0 1329626 -388.87435 -388.87435 8.2347296e-09 2.4853613e-08 -2.2497555e-09 2.1003308e-09 -388.87435 0 Loop time of 0.490141 on 1 procs for 864 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 = -388.869928453 -388.874353876 -388.874353876 Force two-norm initial, final = 0.59496 1.44364e-09 Force max component initial, final = 0.538986 2.70098e-10 Final line search alpha, max atom move = 1 2.70098e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39496 | 0.39496 | 0.39496 | 0.0 | 80.58 Neigh | 0.031999 | 0.031999 | 0.031999 | 0.0 | 6.53 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 3.41 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.12 Other | | 0.04579 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 112 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 : 1329626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329626 -388.95379 -388.95379 -314.65189 -300.50787 -92.360872 -551.08694 -388.95379 0 1329700 -388.95961 -388.95961 -11.503154 23.501088 -45.527067 -12.483484 -388.95961 0 1329800 -388.95975 -388.95975 2.8049859 3.2690632 6.4108994 -1.265005 -388.95975 0 1329900 -388.95975 -388.95975 2.2421307 5.7739199 -0.71556314 1.6680355 -388.95975 0 1330000 -388.95977 -388.95977 0.43028139 0.33277939 0.65440078 0.303664 -388.95977 0 1330100 -388.95977 -388.95977 0.01992579 0.012355004 0.03657986 0.010842504 -388.95977 0 1330200 -388.95977 -388.95977 0.039121423 0.074161345 -0.02287256 0.066075483 -388.95977 0 1330300 -388.95977 -388.95977 0.017831641 0.018826792 0.016708676 0.017959455 -388.95977 0 1330400 -388.95977 -388.95977 -5.8903425e-05 -0.0027022919 0.0021052417 0.00042033992 -388.95977 0 1330500 -388.95977 -388.95977 2.9851539e-06 3.2212835e-06 2.5989332e-06 3.1352449e-06 -388.95977 0 1330600 -388.95977 -388.95977 2.7863551e-07 1.001116e-07 4.1321241e-07 3.2258251e-07 -388.95977 0 1330700 -388.95977 -388.95977 3.3861672e-09 7.3890526e-08 -6.8366859e-08 4.6348342e-09 -388.95977 0 1330781 -388.95977 -388.95977 2.1933033e-08 2.2227836e-08 2.2166659e-08 2.1404606e-08 -388.95977 0 Loop time of 0.644442 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953789055 -388.959766423 -388.959766423 Force two-norm initial, final = 0.790899 4.53795e-11 Force max component initial, final = 0.656231 2.64588e-11 Final line search alpha, max atom move = 1 2.64588e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53014 | 0.53014 | 0.53014 | 0.0 | 82.26 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 4.53 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 3.38 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.14 Other | | 0.06225 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1330781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330781 -389.05256 -389.05256 -342.26895 -213.90258 -41.586245 -771.31802 -389.05256 0 1330800 -389.0595 -389.0595 -40.251741 -68.215847 -22.125593 -30.413783 -389.0595 0 1330900 -389.06158 -389.06158 -7.2510739 -55.37982 36.245824 -2.6192251 -389.06158 0 1331000 -389.06167 -389.06167 2.4401364 3.4641377 0.49000957 3.3662618 -389.06167 0 1331100 -389.06168 -389.06168 1.0461642 1.1956635 -0.012649509 1.9554787 -389.06168 0 1331200 -389.06168 -389.06168 -1.1420211 -1.1322695 -1.014712 -1.2790817 -389.06168 0 1331300 -389.06168 -389.06168 -0.34958841 -0.46066415 -0.29445214 -0.29364895 -389.06168 0 1331400 -389.06168 -389.06168 -0.1117208 -0.064010925 -0.073844482 -0.19730701 -389.06168 0 1331500 -389.06168 -389.06168 -0.048543196 0.23176686 -0.16176197 -0.21563448 -389.06168 0 1331600 -389.06168 -389.06168 -0.0070239848 -0.0073074286 -0.021040988 0.0072764621 -389.06168 0 1331700 -389.06168 -389.06168 -0.035142259 -0.10769748 0.035632261 -0.033361558 -389.06168 0 1331800 -389.06168 -389.06168 -0.0037255636 -0.0081785139 -0.00020729767 -0.0027908791 -389.06168 0 1331900 -389.06168 -389.06168 -0.0021853078 -0.010779248 -6.9976604e-05 0.0042933017 -389.06168 0 1331912 -389.06168 -389.06168 -0.0018411206 -0.0019828103 -0.0019324067 -0.0016081446 -389.06168 0 Loop time of 0.623475 on 1 procs for 1131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052556241 -389.061677651 -389.061677651 Force two-norm initial, final = 0.987475 4.45213e-06 Force max component initial, final = 0.917946 2.35803e-06 Final line search alpha, max atom move = 1 2.35803e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51933 | 0.51933 | 0.51933 | 0.0 | 83.30 Neigh | 0.021823 | 0.021823 | 0.021823 | 0.0 | 3.50 Comm | 0.020872 | 0.020872 | 0.020872 | 0.0 | 3.35 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.14 Other | | 0.06047 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 1331912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331912 -389.16652 -389.16652 -326.67622 -135.58535 -67.826041 -776.61727 -389.16652 0 1332000 -389.17448 -389.17448 -14.720382 -5.7183352 17.889792 -56.332602 -389.17448 0 1332100 -389.17461 -389.17461 -0.6977518 -0.45370563 -0.97807341 -0.66147635 -389.17461 0 1332200 -389.17461 -389.17461 -0.42030827 -0.97257655 -0.13694339 -0.15140488 -389.17461 0 1332300 -389.17461 -389.17461 -0.80955602 -0.43740844 -0.85542401 -1.1358356 -389.17461 0 1332400 -389.17461 -389.17461 -0.10472534 0.151168 -0.12868891 -0.3366551 -389.17461 0 1332500 -389.17461 -389.17461 -0.12116212 -0.23018147 -0.26713258 0.13382768 -389.17461 0 1332600 -389.17461 -389.17461 -0.40925998 -0.40075417 -0.43982663 -0.38719915 -389.17461 0 1332700 -389.17461 -389.17461 -0.029993124 0.20566717 -0.086731997 -0.20891455 -389.17461 0 1332800 -389.17461 -389.17461 -0.00022277684 -0.00022661471 -0.0003281236 -0.0001135922 -389.17461 0 1332900 -389.17461 -389.17461 -0.00040802035 -0.00057421322 -0.00032869321 -0.00032115461 -389.17461 0 1333000 -389.17461 -389.17461 3.3377032e-08 -5.7771307e-06 -3.8546963e-07 6.2627314e-06 -389.17461 0 1333100 -389.17461 -389.17461 -9.9224361e-11 3.242137e-09 -3.3834848e-09 -1.5632529e-10 -389.17461 0 1333174 -389.17461 -389.17461 -9.1076398e-09 -9.8564915e-09 6.5769297e-09 -2.4043358e-08 -389.17461 0 Loop time of 0.711105 on 1 procs for 1262 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166521023 -389.174612843 -389.174612843 Force two-norm initial, final = 0.980186 3.20698e-11 Force max component initial, final = 0.923559 2.86004e-11 Final line search alpha, max atom move = 1 2.86004e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58729 | 0.58729 | 0.58729 | 0.0 | 82.59 Neigh | 0.03099 | 0.03099 | 0.03099 | 0.0 | 4.36 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 3.35 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.13 Other | | 0.06795 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1333174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333174 -389.27705 -389.27705 -317.09553 -151.16815 -100.75517 -699.36325 -389.27705 0 1333200 -389.28327 -389.28327 40.711934 49.153858 48.934995 24.046948 -389.28327 0 1333300 -389.2839 -389.2839 1.4300842 0.76075157 2.0878378 1.4416632 -389.2839 0 1333400 -389.2839 -389.2839 1.3602049 2.6345749 1.237116 0.20892384 -389.2839 0 1333500 -389.2839 -389.2839 -0.19503892 -0.13629597 -0.57879523 0.12997444 -389.2839 0 1333600 -389.2839 -389.2839 0.011693933 0.064408748 -0.57872278 0.54939584 -389.2839 0 1333700 -389.2839 -389.2839 -0.00062594118 0.0017105209 0.0042584092 -0.0078467537 -389.2839 0 1333800 -389.2839 -389.2839 -5.7647633e-05 0.00029620019 0.00018755425 -0.00065669733 -389.2839 0 1333900 -389.2839 -389.2839 -2.837582e-05 -3.8731573e-05 -1.7730091e-05 -2.8665797e-05 -389.2839 0 1334000 -389.2839 -389.2839 2.4488079e-08 1.5636263e-08 -2.0848327e-07 2.6631124e-07 -389.2839 0 1334052 -389.2839 -389.2839 2.7440532e-08 3.3299912e-08 2.4054179e-08 2.4967505e-08 -389.2839 0 Loop time of 0.501814 on 1 procs for 878 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 = -389.277051088 -389.283899731 -389.283899731 Force two-norm initial, final = 0.902303 6.2763e-11 Force max component initial, final = 0.831239 3.95566e-11 Final line search alpha, max atom move = 1 3.95566e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 82.02 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 5.06 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.32 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.13 Other | | 0.04738 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334052 -389.37223 -389.37223 -236.616 -113.11197 -73.165498 -523.57054 -389.37223 0 1334100 -389.37658 -389.37658 -4.2952489 -4.9188416 -5.1541835 -2.8127215 -389.37658 0 1334200 -389.3768 -389.3768 -7.6105567 -10.659046 -2.1231447 -10.049479 -389.3768 0 1334300 -389.3768 -389.3768 -0.31550543 -0.58476101 0.51685029 -0.87860557 -389.3768 0 1334400 -389.3768 -389.3768 -0.10739999 -0.16957506 0.005272461 -0.15789736 -389.3768 0 1334500 -389.3768 -389.3768 -0.0044488352 -0.008783613 0.00088744996 -0.0054503426 -389.3768 0 1334577 -389.3768 -389.3768 -7.0589025e-05 0.0019273321 -0.0010602406 -0.0010788586 -389.3768 0 Loop time of 0.308215 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372228048 -389.376799587 -389.376799587 Force two-norm initial, final = 0.68436 3.03443e-06 Force max component initial, final = 0.622024 2.28876e-06 Final line search alpha, max atom move = 1 2.28876e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24364 | 0.24364 | 0.24364 | 0.0 | 79.05 Neigh | 0.025505 | 0.025505 | 0.025505 | 0.0 | 8.28 Comm | 0.010745 | 0.010745 | 0.010745 | 0.0 | 3.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Other | | 0.02791 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 90 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 : 1334577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334577 -389.44301 -389.44301 -175.5897 -53.962033 -117.4367 -355.37036 -389.44301 0 1334600 -389.44552 -389.44552 -17.702167 -57.541777 -12.581768 17.017045 -389.44552 0 1334700 -389.44572 -389.44572 -6.5926042 -0.68580179 -24.046591 4.9545802 -389.44572 0 1334800 -389.44573 -389.44573 0.052757799 -0.63388093 0.72497869 0.067175629 -389.44573 0 1334900 -389.44573 -389.44573 0.016672775 -0.044753199 -0.03037299 0.12514451 -389.44573 0 1334967 -389.44573 -389.44573 0.049427236 0.063017564 0.044186692 0.041077452 -389.44573 0 Loop time of 0.236374 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44301296 -389.445733936 -389.445733936 Force two-norm initial, final = 0.484755 0.00010394 Force max component initial, final = 0.422058 7.48115e-05 Final line search alpha, max atom move = 1 7.48115e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18147 | 0.18147 | 0.18147 | 0.0 | 76.77 Neigh | 0.025411 | 0.025411 | 0.025411 | 0.0 | 10.75 Comm | 0.0084147 | 0.0084147 | 0.0084147 | 0.0 | 3.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.12 Other | | 0.02075 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 90 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 : 1334967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334967 -389.48455 -389.48455 -103.25595 -2.2100815 -123.79711 -183.76066 -389.48455 0 1335000 -389.48546 -389.48546 1.8129394 0.65379652 2.6003689 2.1846529 -389.48546 0 1335100 -389.48548 -389.48548 0.11375018 0.13430136 0.2481492 -0.041200023 -389.48548 0 1335200 -389.48548 -389.48548 -0.32925056 -0.95464922 -0.26635146 0.23324902 -389.48548 0 1335300 -389.48548 -389.48548 -0.12051915 -0.0060183607 -0.17167056 -0.18386851 -389.48548 0 1335400 -389.48548 -389.48548 -0.026409105 -0.033314679 -0.020055658 -0.025856979 -389.48548 0 1335500 -389.48548 -389.48548 -0.0026133561 -0.0078120179 -0.00054362049 0.00051556996 -389.48548 0 1335600 -389.48548 -389.48548 -0.0093478461 -0.0081819784 -0.011122673 -0.0087388873 -389.48548 0 1335700 -389.48548 -389.48548 -0.0033179816 -0.0034151011 -0.0033374375 -0.0032014061 -389.48548 0 1335800 -389.48548 -389.48548 -0.00017584381 -1.1999099e-05 -0.0001719629 -0.00034356944 -389.48548 0 1335813 -389.48548 -389.48548 5.2769772e-06 -4.1219982e-05 5.1808113e-06 5.1870102e-05 -389.48548 0 Loop time of 0.461634 on 1 procs for 846 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 = -389.484547083 -389.485483834 -389.485483834 Force two-norm initial, final = 0.285177 1.2933e-07 Force max component initial, final = 0.218185 6.15864e-08 Final line search alpha, max atom move = 1 6.15864e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39445 | 0.39445 | 0.39445 | 0.0 | 85.45 Neigh | 0.0067532 | 0.0067532 | 0.0067532 | 0.0 | 1.46 Comm | 0.014686 | 0.014686 | 0.014686 | 0.0 | 3.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04503 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1335813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335813 -389.49338 -389.49338 -31.172753 40.683393 -80.617964 -53.583687 -389.49338 0 1335900 -389.49341 -389.49341 -1.1988539 -1.4083299 -1.3595306 -0.82870108 -389.49341 0 1336000 -389.49341 -389.49341 -0.10659847 -0.22521226 -0.044039443 -0.050543696 -389.49341 0 1336100 -389.49341 -389.49341 -0.18129021 -0.37722297 -0.06356269 -0.10308496 -389.49341 0 1336200 -389.49341 -389.49341 -0.025412695 -0.022826549 -0.029345471 -0.024066065 -389.49341 0 1336300 -389.49341 -389.49341 0.00023742569 0.00016909682 0.0004554542 8.7726049e-05 -389.49341 0 1336400 -389.49341 -389.49341 -1.9017767e-08 -4.3406949e-07 -3.2887451e-07 7.058907e-07 -389.49341 0 1336479 -389.49341 -389.49341 -8.4818853e-07 -4.6342149e-07 -3.5522543e-06 1.4711102e-06 -389.49341 0 Loop time of 0.360175 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 = -389.493380738 -389.493410555 -389.493410555 Force two-norm initial, final = 0.124966 4.60461e-09 Force max component initial, final = 0.0957069 4.21726e-09 Final line search alpha, max atom move = 1 4.21726e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30966 | 0.30966 | 0.30966 | 0.0 | 85.98 Neigh | 0.0033896 | 0.0033896 | 0.0033896 | 0.0 | 0.94 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 3.15 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.14 Other | | 0.03524 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1336479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336479 -389.46841 -389.46841 38.806444 77.279914 -37.558254 76.697672 -389.46841 0 1336500 -389.46903 -389.46903 -1.6738155 -1.51705 -5.0296422 1.5252456 -389.46903 0 1336600 -389.46904 -389.46904 0.39326003 0.68445437 0.14699458 0.34833115 -389.46904 0 1336700 -389.46904 -389.46904 0.28122924 0.40471345 0.18530886 0.25366541 -389.46904 0 1336800 -389.46904 -389.46904 0.14320249 0.19492611 0.10154968 0.13313168 -389.46904 0 1336900 -389.46904 -389.46904 0.007568739 0.0271033 -0.00030724788 -0.0040898357 -389.46904 0 1337000 -389.46904 -389.46904 5.5792491e-05 0.00030194121 9.4553796e-05 -0.00022911754 -389.46904 0 1337100 -389.46904 -389.46904 1.9848289e-07 -9.5716708e-06 1.5712511e-05 -5.5453913e-06 -389.46904 0 1337200 -389.46904 -389.46904 3.3603064e-06 3.746926e-06 2.4669498e-06 3.8670433e-06 -389.46904 0 1337272 -389.46904 -389.46904 2.5618901e-09 1.1259518e-07 -2.1306358e-07 1.0815407e-07 -389.46904 0 Loop time of 0.437188 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 = -389.468406884 -389.469038549 -389.469038549 Force two-norm initial, final = 0.172246 3.1609e-10 Force max component initial, final = 0.0917391 2.52955e-10 Final line search alpha, max atom move = 1 2.52955e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36974 | 0.36974 | 0.36974 | 0.0 | 84.57 Neigh | 0.0099385 | 0.0099385 | 0.0099385 | 0.0 | 2.27 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 3.25 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04263 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1337272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337272 -389.41676 -389.41676 116.79411 58.276085 31.645977 260.46027 -389.41676 0 1337300 -389.41834 -389.41834 -18.350736 -3.3125245 -7.0550501 -44.684632 -389.41834 0 1337400 -389.41841 -389.41841 -0.074658425 0.12241432 -0.13454085 -0.21184875 -389.41841 0 1337500 -389.41841 -389.41841 -0.17088165 -0.14515382 -0.20933761 -0.1581535 -389.41841 0 1337600 -389.41841 -389.41841 -0.091443155 -0.056858319 -0.11168344 -0.10578771 -389.41841 0 1337700 -389.41841 -389.41841 -0.00010712188 -0.00024677957 -0.00013583216 6.1246104e-05 -389.41841 0 1337791 -389.41841 -389.41841 1.123293e-08 -1.4318374e-07 1.8252456e-07 -5.642023e-09 -389.41841 0 Loop time of 0.298678 on 1 procs for 519 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 = -389.416755245 -389.41841337 -389.41841337 Force two-norm initial, final = 0.357398 9.23311e-10 Force max component initial, final = 0.30921 2.16723e-10 Final line search alpha, max atom move = 1 2.16723e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24372 | 0.24372 | 0.24372 | 0.0 | 81.60 Neigh | 0.016478 | 0.016478 | 0.016478 | 0.0 | 5.52 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 3.36 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.13 Other | | 0.028 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1337791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337791 -389.34646 -389.34646 169.88707 30.449162 78.863022 400.34904 -389.34646 0 1337800 -389.34855 -389.34855 -162.21436 -250.53521 -257.42777 21.319908 -389.34855 0 1337900 -389.34912 -389.34912 -7.7136967 -4.4509585 -7.2899738 -11.400158 -389.34912 0 1338000 -389.34913 -389.34913 -0.35805954 -0.21660349 -0.61569438 -0.24188074 -389.34913 0 1338100 -389.34913 -389.34913 -0.15087338 -0.15843099 -0.069918416 -0.22427073 -389.34913 0 1338200 -389.34913 -389.34913 0.0030381611 0.0023905432 -0.0016413026 0.0083652427 -389.34913 0 1338300 -389.34913 -389.34913 7.6172472e-08 -1.7963877e-05 9.4316567e-06 8.7607378e-06 -389.34913 0 Loop time of 0.298927 on 1 procs for 509 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 = -389.346455959 -389.349125492 -389.349125492 Force two-norm initial, final = 0.52426 3.85314e-08 Force max component initial, final = 0.475358 2.13369e-08 Final line search alpha, max atom move = 1 2.13369e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2384 | 0.2384 | 0.2384 | 0.0 | 79.75 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 7.46 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 3.47 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02747 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1338300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338300 -389.26689 -389.26689 205.28418 22.876273 103.41297 489.56329 -389.26689 0 1338400 -389.27031 -389.27031 1.9400189 -10.274344 5.1534717 10.940929 -389.27031 0 1338500 -389.27032 -389.27032 -1.5438749 -2.4111308 -2.1229067 -0.097587276 -389.27032 0 1338600 -389.27032 -389.27032 0.65689909 0.31576376 0.90770036 0.74723317 -389.27032 0 1338700 -389.27032 -389.27032 0.017142892 -0.076940306 0.076654239 0.051714743 -389.27032 0 1338800 -389.27032 -389.27032 0.011299117 -0.0041282141 0.031559526 0.0064660385 -389.27032 0 1338900 -389.27032 -389.27032 0.00013469875 0.0035016109 0.00422522 -0.0073227346 -389.27032 0 1338970 -389.27032 -389.27032 0.0008498214 0.00658465 -0.0011101202 -0.0029250656 -389.27032 0 Loop time of 0.38693 on 1 procs for 670 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 = -389.26689447 -389.270321214 -389.270321214 Force two-norm initial, final = 0.632759 1.8583e-05 Force max component initial, final = 0.581425 7.82342e-06 Final line search alpha, max atom move = 1 7.82342e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31353 | 0.31353 | 0.31353 | 0.0 | 81.03 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 6.08 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 3.41 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.13 Other | | 0.03614 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 81 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 : 1338970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338970 -389.18805 -389.18805 208.02972 26.519017 103.78678 493.78335 -389.18805 0 1339000 -389.19113 -389.19113 -34.459319 -73.404752 -63.925508 33.952303 -389.19113 0 1339100 -389.19132 -389.19132 -12.694402 -9.0473955 -15.292392 -13.743417 -389.19132 0 1339200 -389.19133 -389.19133 -0.96149724 -1.8668106 -0.46888524 -0.54879592 -389.19133 0 1339300 -389.19133 -389.19133 -0.6892976 -1.463798 0.35957054 -0.9636653 -389.19133 0 1339400 -389.19133 -389.19133 0.002809259 -0.00095751662 0.032248498 -0.022863204 -389.19133 0 1339500 -389.19133 -389.19133 -0.039764892 -0.036822975 -0.045932242 -0.03653946 -389.19133 0 1339600 -389.19133 -389.19133 0.00046318974 0.00056935795 4.0196264e-05 0.00078001502 -389.19133 0 1339700 -389.19133 -389.19133 1.1259458e-06 1.4646786e-06 1.3154561e-06 5.977026e-07 -389.19133 0 1339800 -389.19133 -389.19133 6.3923558e-10 1.007474e-08 6.5974997e-09 -1.4754533e-08 -389.19133 0 1339900 -389.19133 -389.19133 2.992831e-08 5.5783885e-08 9.1915604e-09 2.4809486e-08 -389.19133 0 1339951 -389.19133 -389.19133 7.4874713e-11 -1.6946183e-11 -3.2834926e-10 5.6991958e-10 -389.19133 0 Loop time of 0.559859 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188049004 -389.191325869 -389.191325869 Force two-norm initial, final = 0.634824 1.897e-12 Force max component initial, final = 0.586613 6.77e-13 Final line search alpha, max atom move = 1 6.77e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45861 | 0.45861 | 0.45861 | 0.0 | 81.92 Neigh | 0.029666 | 0.029666 | 0.029666 | 0.0 | 5.30 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 3.32 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.13 Other | | 0.05211 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339951 -389.11664 -389.11664 198.82137 60.209352 85.786438 450.46831 -389.11664 0 1340000 -389.11922 -389.11922 1.7515685 2.0419745 10.520583 -7.3078525 -389.11922 0 1340100 -389.11932 -389.11932 0.93541514 6.9665616 -4.360334 0.2000178 -389.11932 0 1340200 -389.11933 -389.11933 0.10775893 0.16587107 0.007499845 0.14990587 -389.11933 0 1340300 -389.11933 -389.11933 -0.088496832 -0.080985903 -0.10620554 -0.078299052 -389.11933 0 1340363 -389.11933 -389.11933 0.02968255 0.02736266 0.032293338 0.029391651 -389.11933 0 Loop time of 0.247215 on 1 procs for 412 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 = -389.116638274 -389.119325771 -389.119325771 Force two-norm initial, final = 0.579195 6.97496e-05 Force max component initial, final = 0.535325 3.83913e-05 Final line search alpha, max atom move = 1 3.83913e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19341 | 0.19341 | 0.19341 | 0.0 | 78.23 Neigh | 0.022916 | 0.022916 | 0.022916 | 0.0 | 9.27 Comm | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 3.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.11 Other | | 0.02197 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1340363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340363 -389.05768 -389.05768 198.78665 112.37079 72.52407 411.4651 -389.05768 0 1340400 -389.05969 -389.05969 22.348615 -3.4458311 64.050422 6.441255 -389.05969 0 1340500 -389.05987 -389.05987 -0.71422977 0.31766174 -1.9021022 -0.5582489 -389.05987 0 1340600 -389.05988 -389.05988 -0.033131507 0.43080426 -0.18317748 -0.34702131 -389.05988 0 1340700 -389.05988 -389.05988 0.079065772 0.091432608 0.05553842 0.090226289 -389.05988 0 1340800 -389.05988 -389.05988 0.00070310037 0.00032466857 7.6324348e-05 0.0017083082 -389.05988 0 1340900 -389.05988 -389.05988 0.0013087096 -0.0017134492 0.0040166628 0.0016229151 -389.05988 0 1341000 -389.05988 -389.05988 0.00011319776 0.00010137899 0.00013449078 0.00010372351 -389.05988 0 1341100 -389.05988 -389.05988 -2.3168273e-06 5.641711e-06 -1.0158405e-05 -2.4337879e-06 -389.05988 0 1341200 -389.05988 -389.05988 1.7370485e-07 2.0136827e-07 2.0862901e-07 1.1111726e-07 -389.05988 0 1341300 -389.05988 -389.05988 3.1172472e-09 -4.8753268e-09 1.2515207e-08 1.7118613e-09 -389.05988 0 1341400 -389.05988 -389.05988 -1.4911205e-09 -2.368578e-09 -1.0371416e-09 -1.067642e-09 -389.05988 0 1341448 -389.05988 -389.05988 4.6176062e-11 1.954035e-10 7.9416545e-10 -8.5104076e-10 -389.05988 0 Loop time of 0.604077 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057675792 -389.059875205 -389.059875205 Force two-norm initial, final = 0.537543 1.65198e-12 Force max component initial, final = 0.489129 1.01164e-12 Final line search alpha, max atom move = 1 1.01164e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50675 | 0.50675 | 0.50675 | 0.0 | 83.89 Neigh | 0.019411 | 0.019411 | 0.019411 | 0.0 | 3.21 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 3.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.13 Other | | 0.05746 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1341448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341448 -389.01234 -389.01234 62.82021 -95.494232 4.7537459 279.20112 -389.01234 0 1341500 -389.01329 -389.01329 -14.787747 -24.715051 -3.6256497 -16.02254 -389.01329 0 1341600 -389.01334 -389.01334 0.070216454 0.068073065 0.13756606 0.0050102342 -389.01334 0 1341700 -389.01334 -389.01334 0.081418907 0.10466945 0.38847813 -0.24889086 -389.01334 0 1341800 -389.01334 -389.01334 0.1407175 0.12297361 0.14064472 0.15853417 -389.01334 0 1341900 -389.01334 -389.01334 0.0034138176 -0.010027219 0.0053164658 0.014952206 -389.01334 0 1342000 -389.01334 -389.01334 0.00053359987 0.00038366976 0.0003320529 0.00088507695 -389.01334 0 1342100 -389.01334 -389.01334 3.5836465e-06 1.0301756e-05 9.7090778e-07 -5.2172461e-07 -389.01334 0 1342200 -389.01334 -389.01334 -1.4767534e-09 -3.3506995e-09 7.5322407e-09 -8.6118015e-09 -389.01334 0 1342300 -389.01334 -389.01334 1.3734407e-09 4.027405e-09 -5.6851723e-10 6.6143425e-10 -389.01334 0 1342305 -389.01334 -389.01334 -1.2513376e-09 1.8085635e-09 -1.9138128e-09 -3.6487635e-09 -389.01334 0 Loop time of 0.479175 on 1 procs for 857 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 = -389.012342198 -389.013336088 -389.013336088 Force two-norm initial, final = 0.365085 1.00854e-11 Force max component initial, final = 0.332013 4.3381e-12 Final line search alpha, max atom move = 1 4.3381e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39945 | 0.39945 | 0.39945 | 0.0 | 83.36 Neigh | 0.018231 | 0.018231 | 0.018231 | 0.0 | 3.80 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 3.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.04514 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1342305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342305 -388.97789 -388.97789 107.6813 45.087712 5.4071233 272.54907 -388.97789 0 1342400 -388.97874 -388.97874 0.18546781 2.5972975 -1.9697042 -0.071189809 -388.97874 0 1342500 -388.97876 -388.97876 -0.85212926 -0.21503474 -1.1687719 -1.1725811 -388.97876 0 1342600 -388.97876 -388.97876 -0.22257938 -0.24278533 0.0049693982 -0.4299222 -388.97876 0 1342700 -388.97876 -388.97876 0.16928508 0.39014927 -0.17935641 0.29706239 -388.97876 0 1342800 -388.97876 -388.97876 0.22117681 0.56448387 0.14800544 -0.048958882 -388.97876 0 1342900 -388.97876 -388.97876 0.024705053 -0.070252551 0.012871359 0.13149635 -388.97876 0 1343000 -388.97876 -388.97876 0.065177178 0.068705085 0.016730584 0.11009587 -388.97876 0 1343100 -388.97876 -388.97876 5.8129304e-05 0.00019936281 2.5247237e-05 -5.022213e-05 -388.97876 0 1343200 -388.97876 -388.97876 6.1097134e-06 7.7969977e-06 2.6306398e-06 7.9015027e-06 -388.97876 0 1343300 -388.97876 -388.97876 -1.6420421e-08 -5.3188674e-08 -3.9574183e-08 4.3501593e-08 -388.97876 0 1343373 -388.97876 -388.97876 1.6941557e-10 -3.1790513e-09 -6.4939339e-10 4.3366914e-09 -388.97876 0 Loop time of 0.6002 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977889607 -388.97876332 -388.97876332 Force two-norm initial, final = 0.340239 9.50521e-12 Force max component initial, final = 0.32415 5.15728e-12 Final line search alpha, max atom move = 1 5.15728e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49854 | 0.49854 | 0.49854 | 0.0 | 83.06 Neigh | 0.024685 | 0.024685 | 0.024685 | 0.0 | 4.11 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.13 Other | | 0.05647 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 86 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 : 1343373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343373 -388.95856 -388.95856 176.1975 224.28168 20.162402 284.14841 -388.95856 0 1343400 -388.95928 -388.95928 -45.618914 -48.705121 -70.612763 -17.538857 -388.95928 0 1343500 -388.95947 -388.95947 -0.34595053 -3.1478501 -1.6693962 3.7793947 -388.95947 0 1343600 -388.95947 -388.95947 1.5882758 0.40658939 2.3997239 1.958514 -388.95947 0 1343700 -388.95947 -388.95947 0.73079248 0.39835079 1.5692682 0.22475842 -388.95947 0 1343800 -388.95948 -388.95948 0.083423914 0.10940638 0.070687728 0.070177634 -388.95948 0 1343900 -388.95948 -388.95948 0.013262042 0.014218388 0.011811221 0.013756518 -388.95948 0 1344000 -388.95948 -388.95948 4.3795967e-06 3.9849031e-06 -8.9353781e-06 1.8089265e-05 -388.95948 0 1344100 -388.95948 -388.95948 -3.2758229e-07 -2.9592746e-07 -2.7341031e-07 -4.134091e-07 -388.95948 0 1344200 -388.95948 -388.95948 2.511574e-07 2.6770134e-07 1.7356832e-07 3.1220254e-07 -388.95948 0 1344300 -388.95948 -388.95948 5.1611755e-08 4.6734984e-08 1.7426976e-08 9.0673304e-08 -388.95948 0 1344400 -388.95948 -388.95948 3.3366498e-08 4.9530082e-08 2.5144339e-08 2.5425072e-08 -388.95948 0 1344500 -388.95948 -388.95948 7.6091097e-09 9.0075383e-09 8.5252184e-09 5.2945722e-09 -388.95948 0 1344528 -388.95948 -388.95948 4.4372232e-09 -4.4391436e-09 1.0372973e-08 7.37784e-09 -388.95948 0 Loop time of 0.639413 on 1 procs for 1155 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958557299 -388.959476047 -388.959476047 Force two-norm initial, final = 0.438191 2.11541e-11 Force max component initial, final = 0.338018 1.2346e-11 Final line search alpha, max atom move = 1 1.2346e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54007 | 0.54007 | 0.54007 | 0.0 | 84.46 Neigh | 0.015622 | 0.015622 | 0.015622 | 0.0 | 2.44 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.06193 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344528 -388.95479 -388.95479 74.262524 33.47684 13.746685 175.56405 -388.95479 0 1344600 -388.95502 -388.95502 3.1939099 3.6793261 2.3745452 3.5278584 -388.95502 0 1344700 -388.95503 -388.95503 0.34822331 0.38732625 0.020614219 0.63672947 -388.95503 0 1344800 -388.95503 -388.95503 0.08871687 -0.020374097 0.077581449 0.20894326 -388.95503 0 1344900 -388.95503 -388.95503 -0.00067217737 -0.021356917 -0.0072831871 0.026623572 -388.95503 0 1345000 -388.95503 -388.95503 0.015467367 0.0097818895 0.005983011 0.030637202 -388.95503 0 1345100 -388.95503 -388.95503 0.0013059596 0.00088930167 0.0018336381 0.0011949391 -388.95503 0 1345200 -388.95503 -388.95503 4.5486735e-05 0.00015225037 -9.891928e-05 8.3129118e-05 -388.95503 0 1345300 -388.95503 -388.95503 3.4155899e-08 2.2201689e-07 4.734151e-07 -5.9296429e-07 -388.95503 0 1345336 -388.95503 -388.95503 -1.7161327e-07 -1.6728447e-07 -4.141922e-07 6.6636841e-08 -388.95503 0 Loop time of 0.446279 on 1 procs for 808 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 = -388.954788546 -388.955030385 -388.955030385 Force two-norm initial, final = 0.214992 5.39063e-10 Force max component initial, final = 0.208917 4.92993e-10 Final line search alpha, max atom move = 1 4.92993e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3705 | 0.3705 | 0.3705 | 0.0 | 83.02 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 3.77 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 3.35 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.04333 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1345336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345336 -388.96221 -388.96221 -35.611474 -134.5988 -1.0945234 28.858901 -388.96221 0 1345400 -388.9623 -388.9623 -0.085625161 0.043405387 0.26737843 -0.5676593 -388.9623 0 1345500 -388.9623 -388.9623 -0.098708488 -0.097729577 -0.13463657 -0.063759316 -388.9623 0 1345600 -388.9623 -388.9623 -0.11065949 -0.11292465 -0.13673894 -0.082314878 -388.9623 0 1345700 -388.9623 -388.9623 -0.037771203 -0.03709351 -0.036546738 -0.03967336 -388.9623 0 1345800 -388.9623 -388.9623 -0.00023696297 -0.00014788412 -0.00033161931 -0.00023138546 -388.9623 0 1345807 -388.9623 -388.9623 0.0011439448 0.0012241846 0.0011205087 0.0010871413 -388.9623 0 Loop time of 0.25122 on 1 procs for 471 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 = -388.962210169 -388.962303582 -388.962303582 Force two-norm initial, final = 0.167711 2.36372e-06 Force max component initial, final = 0.160195 1.45717e-06 Final line search alpha, max atom move = 1 1.45717e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2152 | 0.2152 | 0.2152 | 0.0 | 85.66 Neigh | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 0.92 Comm | 0.0081322 | 0.0081322 | 0.0081322 | 0.0 | 3.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.13 Other | | 0.0252 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1345807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345807 -388.98364 -388.98364 -120.6438 -138.58803 -22.111193 -201.23219 -388.98364 0 1345900 -388.98418 -388.98418 -0.25855994 -0.38850957 -0.33511443 -0.052055821 -388.98418 0 1346000 -388.98418 -388.98418 1.239353 2.1703182 -0.5384099 2.0861506 -388.98418 0 1346100 -388.98418 -388.98418 0.020562371 0.034083784 0.014171856 0.013431472 -388.98418 0 1346200 -388.98418 -388.98418 1.1589722e-05 7.0338942e-05 5.1738993e-05 -8.7308768e-05 -388.98418 0 1346300 -388.98418 -388.98418 -3.8514934e-07 -2.3956894e-07 -9.4102086e-08 -8.2177699e-07 -388.98418 0 1346393 -388.98418 -388.98418 -7.8103375e-10 -6.1309976e-11 -2.6211524e-09 3.3936108e-10 -388.98418 0 Loop time of 0.321073 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983637358 -388.984179664 -388.984179664 Force two-norm initial, final = 0.300874 6.90201e-12 Force max component initial, final = 0.239488 3.11858e-12 Final line search alpha, max atom move = 1 3.11858e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26791 | 0.26791 | 0.26791 | 0.0 | 83.44 Neigh | 0.010969 | 0.010969 | 0.010969 | 0.0 | 3.42 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 3.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.03102 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 39 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 : 1346393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346393 -389.01713 -389.01713 -59.127911 22.079086 -9.9983046 -189.46451 -389.01713 0 1346400 -389.01753 -389.01753 -8.9606153 -10.459872 -10.195061 -6.2269132 -389.01753 0 1346500 -389.01767 -389.01767 0.08499008 0.1767567 -0.092158778 0.17037232 -389.01767 0 1346600 -389.01767 -389.01767 0.37451562 0.088013771 0.56789555 0.46763755 -389.01767 0 1346700 -389.01767 -389.01767 0.10486302 0.12963324 0.15535328 0.029602547 -389.01767 0 1346800 -389.01767 -389.01767 -0.02333953 0.025243015 -0.11230193 0.017040325 -389.01767 0 1346900 -389.01767 -389.01767 -0.0043352006 -0.0063216154 -0.0019548397 -0.0047291467 -389.01767 0 1347000 -389.01767 -389.01767 -0.00036116958 -0.00036468863 -0.00038104991 -0.00033777021 -389.01767 0 1347100 -389.01767 -389.01767 3.7718388e-05 3.8479847e-05 3.8685292e-05 3.5990026e-05 -389.01767 0 1347200 -389.01767 -389.01767 -2.6057037e-08 -8.475441e-07 -5.3827147e-07 1.3076445e-06 -389.01767 0 1347226 -389.01767 -389.01767 -1.4744184e-07 -3.7536226e-08 -7.8357066e-08 -3.2643224e-07 -389.01767 0 Loop time of 0.452046 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017129444 -389.017671817 -389.017671817 Force two-norm initial, final = 0.239963 4.49361e-10 Force max component initial, final = 0.225442 3.88447e-10 Final line search alpha, max atom move = 1 3.88447e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38018 | 0.38018 | 0.38018 | 0.0 | 84.10 Neigh | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.74 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 3.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.14 Other | | 0.044 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 1347226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347226 -389.05931 -389.05931 -104.99862 -19.574081 -42.92892 -252.49285 -389.05931 0 1347300 -389.06032 -389.06032 -5.1950808 -12.116648 0.2751954 -3.7437896 -389.06032 0 1347400 -389.06033 -389.06033 0.93693368 0.41395854 0.87688966 1.5199528 -389.06033 0 1347500 -389.06033 -389.06033 0.15282371 -0.092127603 0.16046472 0.39013402 -389.06033 0 1347600 -389.06033 -389.06033 -0.013963126 0.11146514 -0.12566252 -0.027691999 -389.06033 0 1347682 -389.06033 -389.06033 0.00062252798 0.02220203 -0.010860628 -0.0094738178 -389.06033 0 Loop time of 0.25013 on 1 procs for 456 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 = -389.059305867 -389.060326295 -389.060326295 Force two-norm initial, final = 0.323396 3.20027e-05 Force max component initial, final = 0.300408 2.64108e-05 Final line search alpha, max atom move = 1 2.64108e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20846 | 0.20846 | 0.20846 | 0.0 | 83.34 Neigh | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 3.62 Comm | 0.0082433 | 0.0082433 | 0.0082433 | 0.0 | 3.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.14 Other | | 0.02399 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 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 : 1347682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347682 -389.11273 -389.11273 -180.37553 -132.64428 -77.623559 -330.85875 -389.11273 0 1347700 -389.11434 -389.11434 11.956257 11.303084 13.888776 10.676912 -389.11434 0 1347800 -389.11452 -389.11452 -6.5511945 -2.9049594 -11.037526 -5.7110981 -389.11452 0 1347900 -389.11453 -389.11453 2.5316954 1.5758784 3.2757291 2.7434787 -389.11453 0 1348000 -389.11453 -389.11453 -0.011775506 0.026803025 0.04003969 -0.10216923 -389.11453 0 1348100 -389.11453 -389.11453 0.0071417099 -0.0013851832 -0.006075823 0.028886136 -389.11453 0 1348200 -389.11453 -389.11453 -0.0031405376 -0.0070190111 -0.0088136576 0.006411056 -389.11453 0 1348300 -389.11453 -389.11453 -0.023023685 -0.040439531 -0.021524232 -0.0071072934 -389.11453 0 1348400 -389.11453 -389.11453 -0.0044894868 -0.0059333681 -0.0046372474 -0.0028978448 -389.11453 0 1348500 -389.11453 -389.11453 0.00013376668 -0.00050530107 0.00051690867 0.00038969244 -389.11453 0 1348600 -389.11453 -389.11453 2.5916096e-06 4.8645355e-06 3.4474755e-05 -3.1564462e-05 -389.11453 0 1348700 -389.11453 -389.11453 5.9113917e-08 8.3355067e-07 -4.334093e-07 -2.2279962e-07 -389.11453 0 1348800 -389.11453 -389.11453 -5.0288363e-09 -1.7127312e-08 -4.3305275e-10 2.4738562e-09 -389.11453 0 1348866 -389.11453 -389.11453 -3.5182138e-09 -7.4715647e-09 -1.3447974e-09 -1.7382791e-09 -389.11453 0 Loop time of 0.654135 on 1 procs for 1184 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112734232 -389.114528098 -389.114528098 Force two-norm initial, final = 0.456436 1.08656e-11 Force max component initial, final = 0.393577 8.88633e-12 Final line search alpha, max atom move = 1 8.88633e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54118 | 0.54118 | 0.54118 | 0.0 | 82.73 Neigh | 0.027112 | 0.027112 | 0.027112 | 0.0 | 4.14 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 3.37 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.13 Other | | 0.0628 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14354 ave 14354 max 14354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14354 Ave neighs/atom = 123.741 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 : 1348866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348866 -389.17466 -389.17466 -176.00242 -96.800675 -81.885276 -349.3213 -389.17466 0 1348900 -389.17673 -389.17673 8.3465441 8.5386726 8.4395383 8.0614215 -389.17673 0 1349000 -389.17681 -389.17681 -1.4336461 -4.2723115 0.52663711 -0.55526393 -389.17681 0 1349100 -389.17681 -389.17681 0.74304542 0.32232716 0.94511081 0.96169828 -389.17681 0 1349200 -389.17681 -389.17681 0.036271043 0.037927368 0.04124562 0.029640141 -389.17681 0 1349300 -389.17681 -389.17681 0.014150153 0.054318496 -0.014345618 0.002477579 -389.17681 0 1349385 -389.17681 -389.17681 -0.00012510278 -0.00037867774 -0.0009905066 0.00099387601 -389.17681 0 Loop time of 0.290065 on 1 procs for 519 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 = -389.174660937 -389.176807294 -389.176807294 Force two-norm initial, final = 0.469057 1.82023e-06 Force max component initial, final = 0.415428 1.18195e-06 Final line search alpha, max atom move = 1 1.18195e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2371 | 0.2371 | 0.2371 | 0.0 | 81.74 Neigh | 0.015327 | 0.015327 | 0.015327 | 0.0 | 5.28 Comm | 0.0097775 | 0.0097775 | 0.0097775 | 0.0 | 3.37 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.14 Other | | 0.02739 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 54 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 : 1349385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349385 -389.24019 -389.24019 -273.40872 -133.26902 -96.735976 -590.22115 -389.24019 0 1349400 -389.24378 -389.24378 -133.06105 -288.27335 -83.957682 -26.952112 -389.24378 0 1349500 -389.24462 -389.24462 1.3075246 2.1774276 9.8466336 -8.1014874 -389.24462 0 1349600 -389.24466 -389.24466 1.438992 2.0233811 1.2443181 1.0492769 -389.24466 0 1349700 -389.24466 -389.24466 0.97395524 0.17789843 2.1639465 0.58002077 -389.24466 0 1349800 -389.24466 -389.24466 -0.050471488 -0.032546697 -0.06685203 -0.052015736 -389.24466 0 1349900 -389.24466 -389.24466 -0.00010478971 0.00018567466 -6.5629149e-05 -0.00043441464 -389.24466 0 1350000 -389.24466 -389.24466 -0.00039267048 -0.00041491965 -0.00033722696 -0.00042586482 -389.24466 0 1350100 -389.24466 -389.24466 2.5795733e-06 6.9657181e-07 4.3845066e-06 2.6576415e-06 -389.24466 0 1350120 -389.24466 -389.24466 4.8787148e-07 1.4968693e-07 -6.0442166e-07 1.9183492e-06 -389.24466 0 Loop time of 0.42474 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240189837 -389.244657523 -389.244657523 Force two-norm initial, final = 0.752234 2.40698e-09 Force max component initial, final = 0.701733 2.28111e-09 Final line search alpha, max atom move = 1 2.28111e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33891 | 0.33891 | 0.33891 | 0.0 | 79.79 Neigh | 0.030669 | 0.030669 | 0.030669 | 0.0 | 7.22 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.50 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.13 Other | | 0.03968 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350120 -389.31101 -389.31101 -251.92379 -102.79798 -86.784929 -566.18847 -389.31101 0 1350200 -389.31486 -389.31486 8.6580957 50.89284 39.755189 -64.673743 -389.31486 0 1350300 -389.31496 -389.31496 -0.39778499 -0.39093804 0.070686569 -0.8731035 -389.31496 0 1350400 -389.31496 -389.31496 -0.31828597 -0.56627277 0.089471084 -0.47805621 -389.31496 0 1350500 -389.31496 -389.31496 -0.072605127 -0.056208572 -0.07233711 -0.0892697 -389.31496 0 1350600 -389.31496 -389.31496 0.017410943 0.029770833 0.044309279 -0.021847283 -389.31496 0 1350700 -389.31496 -389.31496 0.00054030925 -0.0032381248 0.00025360929 0.0046054433 -389.31496 0 1350800 -389.31496 -389.31496 -0.00057455622 -0.00047799599 -0.00036007379 -0.00088559887 -389.31496 0 1350900 -389.31496 -389.31496 6.3201013e-05 1.1464319e-06 -0.00018639022 0.00037484683 -389.31496 0 1350921 -389.31496 -389.31496 -3.7421988e-06 7.9375186e-07 -2.1256038e-08 -1.1999092e-05 -389.31496 0 Loop time of 0.439781 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 = -389.311011152 -389.314957303 -389.314957303 Force two-norm initial, final = 0.716904 3.68925e-08 Force max component initial, final = 0.672831 1.42613e-08 Final line search alpha, max atom move = 1 1.42613e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36139 | 0.36139 | 0.36139 | 0.0 | 82.18 Neigh | 0.01978 | 0.01978 | 0.01978 | 0.0 | 4.50 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.41 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.14 Other | | 0.0429 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1350921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350921 -389.37385 -389.37385 -175.24488 -66.996904 -49.473687 -409.26404 -389.37385 0 1351000 -389.37625 -389.37625 12.460712 7.4053159 18.567683 11.409137 -389.37625 0 1351100 -389.37628 -389.37628 -0.29510332 -0.2737744 -0.32808177 -0.28345379 -389.37628 0 1351200 -389.37628 -389.37628 -0.15952812 -0.020483195 -0.23414139 -0.22395978 -389.37628 0 1351300 -389.37628 -389.37628 -0.031934627 -0.032418006 -0.048522567 -0.014863306 -389.37628 0 1351400 -389.37628 -389.37628 -0.02541905 -0.026216706 -0.032004382 -0.01803606 -389.37628 0 1351500 -389.37628 -389.37628 0.00016228524 0.00031668193 -0.00046268178 0.00063285558 -389.37628 0 1351600 -389.37628 -389.37628 5.6183008e-08 5.144449e-08 3.3123078e-07 -2.1412625e-07 -389.37628 0 1351700 -389.37628 -389.37628 2.5521328e-08 2.4068361e-08 3.340514e-08 1.9090483e-08 -389.37628 0 1351771 -389.37628 -389.37628 -9.102785e-10 -1.3124066e-09 -6.1823347e-10 -8.001954e-10 -389.37628 0 Loop time of 0.464787 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373848616 -389.376283805 -389.376283805 Force two-norm initial, final = 0.520987 3.81373e-12 Force max component initial, final = 0.486156 1.55843e-12 Final line search alpha, max atom move = 1 1.55843e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38414 | 0.38414 | 0.38414 | 0.0 | 82.65 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 3.95 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.13 Other | | 0.04576 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1351771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351771 -389.41783 -389.41783 -91.140528 -57.814562 2.0491764 -217.6562 -389.41783 0 1351800 -389.41885 -389.41885 2.7061839 -9.9911434 7.6272878 10.482407 -389.41885 0 1351900 -389.41892 -389.41892 0.5366536 0.55367589 0.63596539 0.42031953 -389.41892 0 1352000 -389.41892 -389.41892 0.070636242 0.066740102 0.079546845 0.065621781 -389.41892 0 1352100 -389.41892 -389.41892 0.022665835 -0.01685693 0.12892869 -0.044074254 -389.41892 0 1352200 -389.41892 -389.41892 0.0063173793 0.00047249569 -0.0014852256 0.019964868 -389.41892 0 1352300 -389.41892 -389.41892 0.00012332155 0.00016188778 0.00010931816 9.8758695e-05 -389.41892 0 1352400 -389.41892 -389.41892 1.6785039e-05 -5.3766568e-05 5.1601659e-05 5.2520027e-05 -389.41892 0 1352500 -389.41892 -389.41892 -2.7201638e-07 -4.3708407e-07 -2.3274688e-07 -1.462182e-07 -389.41892 0 1352600 -389.41892 -389.41892 3.7175738e-09 -5.8535599e-09 -1.1386703e-09 1.8144952e-08 -389.41892 0 1352700 -389.41892 -389.41892 1.3079918e-09 2.2696982e-09 7.8572631e-09 -6.2029859e-09 -389.41892 0 1352721 -389.41892 -389.41892 -7.3147088e-09 -5.7929433e-09 -1.1426359e-08 -4.7248241e-09 -389.41892 0 Loop time of 0.511618 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417829004 -389.418921222 -389.418921222 Force two-norm initial, final = 0.290779 1.75149e-11 Force max component initial, final = 0.25848 1.3567e-11 Final line search alpha, max atom move = 1 1.3567e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4284 | 0.4284 | 0.4284 | 0.0 | 83.73 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 3.01 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.30 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.14 Other | | 0.05013 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1352721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352721 -389.43582 -389.43582 -8.1041056 -31.036761 59.68119 -52.956746 -389.43582 0 1352800 -389.43606 -389.43606 -0.30477507 -0.87452797 0.19255668 -0.23235391 -389.43606 0 1352900 -389.43606 -389.43606 0.036912628 0.034394185 0.045676457 0.030667242 -389.43606 0 1353000 -389.43606 -389.43606 0.00078311058 0.0050688615 0.0012210261 -0.0039405559 -389.43606 0 1353052 -389.43606 -389.43606 0.0016253083 0.0015780253 0.0014216309 0.0018762686 -389.43606 0 Loop time of 0.184202 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435823821 -389.436057613 -389.436057613 Force two-norm initial, final = 0.11398 3.42643e-06 Force max component initial, final = 0.0708647 2.22799e-06 Final line search alpha, max atom move = 1 2.22799e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14977 | 0.14977 | 0.14977 | 0.0 | 81.31 Neigh | 0.010386 | 0.010386 | 0.010386 | 0.0 | 5.64 Comm | 0.0063217 | 0.0063217 | 0.0063217 | 0.0 | 3.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.12 Other | | 0.01746 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1353052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353052 -389.42714 -389.42714 69.882505 65.738533 114.80481 29.104171 -389.42714 0 1353100 -389.42739 -389.42739 -0.23766048 0.43359718 -1.1177287 -0.028849935 -389.42739 0 1353200 -389.42739 -389.42739 -0.59771365 0.039938528 -0.77367038 -1.0594091 -389.42739 0 1353300 -389.42739 -389.42739 0.0096545689 -0.23403709 0.27528767 -0.012286877 -389.42739 0 1353400 -389.42739 -389.42739 -0.064131759 0.018274131 -0.18863989 -0.022029516 -389.42739 0 1353500 -389.42739 -389.42739 0.0011913957 0.0047103709 -0.0010498375 -8.6346311e-05 -389.42739 0 1353536 -389.42739 -389.42739 5.8215687e-06 -7.2250657e-06 0.00023305201 -0.00020836224 -389.42739 0 Loop time of 0.25728 on 1 procs for 484 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427144468 -389.427387399 -389.427387399 Force two-norm initial, final = 0.172667 9.76016e-07 Force max component initial, final = 0.136309 2.76695e-07 Final line search alpha, max atom move = 1 2.76695e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2179 | 0.2179 | 0.2179 | 0.0 | 84.69 Neigh | 0.0048857 | 0.0048857 | 0.0048857 | 0.0 | 1.90 Comm | 0.0084548 | 0.0084548 | 0.0084548 | 0.0 | 3.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.14 Other | | 0.02564 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1353536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353536 -389.38637 -389.38637 113.92338 61.989097 80.950909 198.83013 -389.38637 0 1353600 -389.38778 -389.38778 -0.63680922 0.15570685 -0.80891381 -1.2572207 -389.38778 0 1353700 -389.38778 -389.38778 -1.9428162 -1.3067179 -2.9097907 -1.6119401 -389.38778 0 1353800 -389.38779 -389.38779 -1.0763677 -0.49211789 -0.94426449 -1.7927207 -389.38779 0 1353900 -389.38779 -389.38779 -0.37393959 0.76084883 -1.3066354 -0.57603224 -389.38779 0 1354000 -389.38779 -389.38779 -0.022923948 -0.021179951 -0.024630494 -0.022961399 -389.38779 0 1354100 -389.38779 -389.38779 -0.00022559335 0.00067072132 -0.0015839985 0.00023649708 -389.38779 0 1354200 -389.38779 -389.38779 -4.8477634e-05 0.00027911195 -0.00019848833 -0.00022605653 -389.38779 0 1354300 -389.38779 -389.38779 -2.7892013e-08 -2.2423346e-07 2.2373346e-07 -8.3176042e-08 -389.38779 0 1354400 -389.38779 -389.38779 1.8503864e-09 4.2841437e-08 -7.1691121e-08 3.4400844e-08 -389.38779 0 1354423 -389.38779 -389.38779 1.2900153e-08 1.4440538e-08 1.1143873e-08 1.3116048e-08 -389.38779 0 Loop time of 0.481967 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386366473 -389.387787961 -389.387787961 Force two-norm initial, final = 0.30643 2.79015e-11 Force max component initial, final = 0.236095 1.71506e-11 Final line search alpha, max atom move = 1 1.71506e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40223 | 0.40223 | 0.40223 | 0.0 | 83.46 Neigh | 0.015547 | 0.015547 | 0.015547 | 0.0 | 3.23 Comm | 0.016123 | 0.016123 | 0.016123 | 0.0 | 3.35 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.14 Other | | 0.04729 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 56 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 : 1354423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354423 -389.31514 -389.31514 235.09263 160.01665 89.51299 455.74824 -389.31514 0 1354500 -389.31868 -389.31868 17.797212 13.266751 16.104507 24.020379 -389.31868 0 1354600 -389.3187 -389.3187 0.34407989 0.30968327 0.5663296 0.1562268 -389.3187 0 1354700 -389.3187 -389.3187 0.42208007 0.023399784 0.761482 0.48135844 -389.3187 0 1354800 -389.3187 -389.3187 0.010741987 -0.16884175 0.067364647 0.13370306 -389.3187 0 1354824 -389.3187 -389.3187 0.048610406 0.043126891 0.051909064 0.050795264 -389.3187 0 Loop time of 0.230228 on 1 procs for 401 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 = -389.315140193 -389.318699815 -389.318699815 Force two-norm initial, final = 0.629817 0.000113716 Force max component initial, final = 0.54124 6.16611e-05 Final line search alpha, max atom move = 1 6.16611e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18047 | 0.18047 | 0.18047 | 0.0 | 78.39 Neigh | 0.019689 | 0.019689 | 0.019689 | 0.0 | 8.55 Comm | 0.0081651 | 0.0081651 | 0.0081651 | 0.0 | 3.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.13 Other | | 0.02157 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1354824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354824 -389.22053 -389.22053 289.32134 167.30002 78.762818 621.9012 -389.22053 0 1354900 -389.22597 -389.22597 -44.752582 -18.685964 -29.175431 -86.396351 -389.22597 0 1355000 -389.22601 -389.22601 -0.5394302 0.14433849 -0.72975176 -1.0328773 -389.22601 0 1355100 -389.22602 -389.22602 -0.053280182 -0.12809211 -0.063139292 0.031390861 -389.22602 0 1355200 -389.22602 -389.22602 -0.016432247 -0.35206804 0.011065881 0.29170542 -389.22602 0 1355300 -389.22602 -389.22602 -0.0031656635 -0.0049749335 -0.0093694668 0.0048474097 -389.22602 0 1355325 -389.22602 -389.22602 0.0092361255 0.0079610952 0.0056156108 0.01413167 -389.22602 0 Loop time of 0.284909 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220525954 -389.226015277 -389.226015277 Force two-norm initial, final = 0.822606 2.69846e-05 Force max component initial, final = 0.738753 1.67854e-05 Final line search alpha, max atom move = 1 1.67854e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2258 | 0.2258 | 0.2258 | 0.0 | 79.26 Neigh | 0.021534 | 0.021534 | 0.021534 | 0.0 | 7.56 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 3.57 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.13 Other | | 0.02696 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1355325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355325 -389.11248 -389.11248 286.92612 92.196892 56.597426 711.98404 -389.11248 0 1355400 -389.11922 -389.11922 10.105764 11.738032 16.56661 2.0126497 -389.11922 0 1355500 -389.11928 -389.11928 -1.043967 -1.1285023 -1.0910191 -0.91237958 -389.11928 0 1355600 -389.11928 -389.11928 0.33547206 0.41697895 0.23628883 0.35314839 -389.11928 0 1355700 -389.11928 -389.11928 0.024608929 0.09256161 -0.08772518 0.068990356 -389.11928 0 1355800 -389.11928 -389.11928 -0.0012544199 -0.0013707595 -0.0011630097 -0.0012294906 -389.11928 0 1355900 -389.11928 -389.11928 1.9351343e-05 5.3174942e-05 5.0229067e-05 -4.534998e-05 -389.11928 0 1356000 -389.11928 -389.11928 -1.6687648e-07 -3.6322418e-07 -3.6203056e-07 2.2462531e-07 -389.11928 0 1356100 -389.11928 -389.11928 -2.1786506e-09 8.1716049e-09 -6.1151198e-09 -8.592437e-09 -389.11928 0 1356200 -389.11928 -389.11928 1.1654385e-09 6.0578937e-09 1.2202783e-09 -3.7818565e-09 -389.11928 0 1356218 -389.11928 -389.11928 -1.396859e-10 3.9432399e-09 1.8008829e-09 -6.1631806e-09 -389.11928 0 Loop time of 0.486134 on 1 procs for 893 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 = -389.112480402 -389.119283324 -389.119283324 Force two-norm initial, final = 0.908436 1.10693e-11 Force max component initial, final = 0.846051 7.32255e-12 Final line search alpha, max atom move = 1 7.32255e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39752 | 0.39752 | 0.39752 | 0.0 | 81.77 Neigh | 0.022595 | 0.022595 | 0.022595 | 0.0 | 4.65 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 3.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.14 Other | | 0.04825 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 79 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 : 1356218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356218 -389.00338 -389.00338 280.98836 77.508719 28.004439 737.45193 -389.00338 0 1356300 -389.01042 -389.01042 -1.9504487 -25.552327 8.2621893 11.438791 -389.01042 0 1356400 -389.0105 -389.0105 2.48617 2.2767478 2.4330726 2.7486894 -389.0105 0 1356500 -389.01051 -389.01051 0.072682651 0.081620034 0.064773701 0.071654218 -389.01051 0 1356600 -389.01051 -389.01051 -0.003758176 -0.031921133 0.0096942536 0.010952351 -389.01051 0 1356700 -389.01051 -389.01051 0.061848841 0.090706646 0.039044853 0.055795024 -389.01051 0 1356800 -389.01051 -389.01051 4.9539138e-06 0.0003829839 -0.00014847982 -0.00021964234 -389.01051 0 1356900 -389.01051 -389.01051 1.6718242e-06 4.4804577e-06 8.7922708e-08 4.4709227e-07 -389.01051 0 1357000 -389.01051 -389.01051 1.9131628e-09 4.9276959e-09 7.4158985e-09 -6.604106e-09 -389.01051 0 1357100 -389.01051 -389.01051 -2.3768142e-08 -2.5553173e-08 -2.5909381e-08 -1.9841873e-08 -389.01051 0 1357126 -389.01051 -389.01051 -1.6003214e-09 -2.7249893e-09 2.1327863e-10 -2.2892537e-09 -389.01051 0 Loop time of 0.490617 on 1 procs for 908 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 = -389.003376345 -389.010510233 -389.010510233 Force two-norm initial, final = 0.930267 5.00488e-12 Force max component initial, final = 0.876687 3.2415e-12 Final line search alpha, max atom move = 1 3.2415e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40283 | 0.40283 | 0.40283 | 0.0 | 82.11 Neigh | 0.021203 | 0.021203 | 0.021203 | 0.0 | 4.32 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.48 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.14 Other | | 0.04876 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1357126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357126 -388.90312 -388.90312 364.12134 212.80946 88.458514 791.09604 -388.90312 0 1357200 -388.91142 -388.91142 15.951764 70.966611 -13.366572 -9.7447462 -388.91142 0 1357300 -388.91167 -388.91167 -14.913836 -15.085238 -15.395212 -14.261057 -388.91167 0 1357400 -388.91168 -388.91168 0.36734387 0.087396211 0.51431605 0.50031934 -388.91168 0 1357500 -388.91168 -388.91168 -0.13729771 -0.15231796 -0.12833852 -0.13123665 -388.91168 0 1357600 -388.91168 -388.91168 -0.13805149 0.10116447 -0.089907747 -0.4254112 -388.91168 0 1357700 -388.91168 -388.91168 -0.23803518 -0.2101051 -0.15047871 -0.35352174 -388.91168 0 1357800 -388.91168 -388.91168 -0.14464029 -0.057271071 -0.17897872 -0.19767107 -388.91168 0 1357877 -388.91168 -388.91168 -0.033899479 -0.051859774 -0.039082611 -0.010756052 -388.91168 0 Loop time of 0.414058 on 1 procs for 751 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903120473 -388.911677203 -388.911677203 Force two-norm initial, final = 1.02274 8.41352e-05 Force max component initial, final = 0.940924 6.17284e-05 Final line search alpha, max atom move = 1 6.17284e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33351 | 0.33351 | 0.33351 | 0.0 | 80.55 Neigh | 0.025507 | 0.025507 | 0.025507 | 0.0 | 6.16 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.50 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.0399 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357877 -388.95925 -388.95925 -221.63716 -73.127267 -164.73737 -427.04684 -388.95925 0 1357900 -388.96162 -388.96162 -51.387611 12.498257 -150.37109 -16.289997 -388.96162 0 1358000 -388.96211 -388.96211 0.23604213 0.11277601 -2.4503085 3.0456588 -388.96211 0 1358100 -388.96212 -388.96212 -0.59746748 -0.57482637 -0.10432239 -1.1132537 -388.96212 0 1358200 -388.96212 -388.96212 0.067268491 0.36596076 -0.2045905 0.040435214 -388.96212 0 1358300 -388.96212 -388.96212 0.079004119 0.076662963 0.093296632 0.067052761 -388.96212 0 1358400 -388.96212 -388.96212 0.00010063628 -0.00015893568 -3.158289e-05 0.0004924274 -388.96212 0 1358500 -388.96212 -388.96212 1.0957464e-06 7.7099446e-07 -1.6761026e-06 4.1923472e-06 -388.96212 0 1358560 -388.96212 -388.96212 4.0927942e-05 4.5407255e-05 3.4101994e-05 4.3274576e-05 -388.96212 0 Loop time of 0.381105 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959249411 -388.962116925 -388.962116925 Force two-norm initial, final = 0.56965 8.50863e-08 Force max component initial, final = 0.508313 5.40159e-08 Final line search alpha, max atom move = 1 5.40159e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30343 | 0.30343 | 0.30343 | 0.0 | 79.62 Neigh | 0.026641 | 0.026641 | 0.026641 | 0.0 | 6.99 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 3.50 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.03712 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1358560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358560 -388.87238 -388.87238 419.7787 323.02489 154.64652 781.66468 -388.87238 0 1358600 -388.8801 -388.8801 -11.348289 -54.547571 -46.511355 67.01406 -388.8801 0 1358700 -388.88086 -388.88086 -33.801781 -63.560949 -27.917287 -9.9271075 -388.88086 0 1358800 -388.88094 -388.88094 -0.30960778 0.043563697 -0.62230411 -0.35008291 -388.88094 0 1358900 -388.88094 -388.88094 -0.00903549 -0.018162997 0.0096390482 -0.018582521 -388.88094 0 1359000 -388.88094 -388.88094 0.15063634 0.13449807 0.14762971 0.16978125 -388.88094 0 1359100 -388.88094 -388.88094 0.029560552 0.15383644 -0.14098495 0.075830163 -388.88094 0 1359200 -388.88094 -388.88094 0.0065993936 0.0049835592 0.0071089677 0.0077056539 -388.88094 0 1359300 -388.88094 -388.88094 0.0073350932 0.0066187006 0.0090062063 0.0063803726 -388.88094 0 1359400 -388.88094 -388.88094 8.7778636e-06 8.5206115e-06 9.5066594e-06 8.3063198e-06 -388.88094 0 1359500 -388.88094 -388.88094 1.2824856e-09 3.3989835e-09 -7.0329785e-09 7.4814519e-09 -388.88094 0 1359517 -388.88094 -388.88094 3.3416478e-08 3.7502608e-08 1.4869876e-08 4.7876951e-08 -388.88094 0 Loop time of 0.533556 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872375021 -388.880944568 -388.880944568 Force two-norm initial, final = 1.05909 7.97915e-11 Force max component initial, final = 0.929958 5.69549e-11 Final line search alpha, max atom move = 1 5.69549e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42544 | 0.42544 | 0.42544 | 0.0 | 79.74 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 6.99 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 3.53 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.13 Other | | 0.05118 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359517 -388.81273 -388.81273 287.56178 129.53849 102.83096 630.3159 -388.81273 0 1359600 -388.81827 -388.81827 7.6850183 7.967697 7.9764295 7.1109284 -388.81827 0 1359700 -388.81859 -388.81859 -0.50112527 -0.51845977 0.98981701 -1.9747331 -388.81859 0 1359800 -388.8186 -388.8186 -0.23549786 -0.35341073 -0.070888899 -0.28219394 -388.8186 0 1359900 -388.8186 -388.8186 -0.052030633 -0.0040280233 -0.051541583 -0.10052229 -388.8186 0 1360000 -388.8186 -388.8186 -0.069527731 -0.085411652 -0.049399937 -0.073771604 -388.8186 0 1360015 -388.8186 -388.8186 0.051812705 0.04354215 0.067314484 0.04458148 -388.8186 0 Loop time of 0.301422 on 1 procs for 498 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 = -388.812728137 -388.818598423 -388.818598423 Force two-norm initial, final = 0.803191 0.000110032 Force max component initial, final = 0.750545 8.02146e-05 Final line search alpha, max atom move = 1 8.02146e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22122 | 0.22122 | 0.22122 | 0.0 | 73.39 Neigh | 0.041694 | 0.041694 | 0.041694 | 0.0 | 13.83 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 3.80 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.12 Other | | 0.02665 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360015 -388.76536 -388.76536 187.05893 127.91487 65.444904 367.81701 -388.76536 0 1360100 -388.76802 -388.76802 8.9581426 4.8251653 2.1191461 19.930116 -388.76802 0 1360200 -388.76809 -388.76809 0.053929232 0.12041245 -0.51839221 0.55976745 -388.76809 0 1360300 -388.76809 -388.76809 -0.10128567 -0.22143456 0.072458144 -0.15488059 -388.76809 0 1360400 -388.76809 -388.76809 -0.43151819 -0.35444765 -0.74254296 -0.19756396 -388.76809 0 1360500 -388.76809 -388.76809 0.014447377 0.015488628 0.014879142 0.012974361 -388.76809 0 1360600 -388.76809 -388.76809 1.8817304e-05 1.9787161e-05 1.9056013e-05 1.7608739e-05 -388.76809 0 1360632 -388.76809 -388.76809 1.1278517e-07 -4.3892139e-07 1.303637e-06 -5.2636014e-07 -388.76809 0 Loop time of 0.341206 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765364768 -388.76809192 -388.76809192 Force two-norm initial, final = 0.495264 4.76214e-09 Force max component initial, final = 0.438247 1.55403e-09 Final line search alpha, max atom move = 1 1.55403e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27221 | 0.27221 | 0.27221 | 0.0 | 79.78 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 6.98 Comm | 0.01203 | 0.01203 | 0.01203 | 0.0 | 3.53 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.13 Other | | 0.03262 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1360632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360632 -388.7287 -388.7287 203.88892 230.90561 66.435332 314.32583 -388.7287 0 1360700 -388.73103 -388.73103 -18.707254 -21.19614 -24.463371 -10.462253 -388.73103 0 1360800 -388.7311 -388.7311 -0.019959334 0.39811638 -0.85129592 0.39330154 -388.7311 0 1360900 -388.7311 -388.7311 -0.097527678 -0.15045377 0.016925484 -0.15905475 -388.7311 0 1361000 -388.7311 -388.7311 0.018783812 0.02488539 0.018008313 0.013457732 -388.7311 0 1361100 -388.7311 -388.7311 -8.2463191e-07 -4.7613353e-05 2.154738e-05 2.3592077e-05 -388.7311 0 1361143 -388.7311 -388.7311 -4.7537682e-08 -1.3914904e-05 6.834671e-06 6.9376195e-06 -388.7311 0 Loop time of 0.284491 on 1 procs for 511 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 = -388.728702576 -388.731102641 -388.731102641 Force two-norm initial, final = 0.489839 2.32581e-08 Force max component initial, final = 0.374662 1.65903e-08 Final line search alpha, max atom move = 1 1.65903e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22898 | 0.22898 | 0.22898 | 0.0 | 80.49 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 6.25 Comm | 0.009959 | 0.009959 | 0.009959 | 0.0 | 3.50 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.13 Other | | 0.02735 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1361143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361143 -388.70904 -388.70904 201.97041 331.41039 54.108217 220.39263 -388.70904 0 1361200 -388.71053 -388.71053 -6.8330971 4.006867 -12.460402 -12.045757 -388.71053 0 1361300 -388.71068 -388.71068 3.3462007 3.0803246 3.6474954 3.3107822 -388.71068 0 1361400 -388.71069 -388.71069 -0.0054514983 0.45644848 -0.67307317 0.20027019 -388.71069 0 1361500 -388.71069 -388.71069 0.032093005 0.031951442 0.034777366 0.029550205 -388.71069 0 1361600 -388.71069 -388.71069 -0.0002018282 0.00091352881 -0.0017843781 0.0002653647 -388.71069 0 1361700 -388.71069 -388.71069 -2.5020519e-05 -2.0372703e-05 -3.0813432e-05 -2.3875423e-05 -388.71069 0 1361800 -388.71069 -388.71069 3.9978764e-08 -1.1937197e-06 -1.0761062e-06 2.3897622e-06 -388.71069 0 1361809 -388.71069 -388.71069 4.8004858e-08 1.7049728e-06 -7.0968127e-07 -8.5127692e-07 -388.71069 0 Loop time of 0.366356 on 1 procs for 666 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 = -388.709039965 -388.710691739 -388.710691739 Force two-norm initial, final = 0.488362 2.43377e-09 Force max component initial, final = 0.39521 2.03352e-09 Final line search alpha, max atom move = 1 2.03352e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.297 | 0.297 | 0.297 | 0.0 | 81.07 Neigh | 0.020124 | 0.020124 | 0.020124 | 0.0 | 5.49 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 3.52 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.13 Other | | 0.03579 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1361809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361809 -388.70342 -388.70342 24.638554 44.556079 12.609877 16.749706 -388.70342 0 1361900 -388.70349 -388.70349 -1.2801341 -1.0910031 -1.2638617 -1.4855376 -388.70349 0 1362000 -388.70349 -388.70349 0.14270857 0.3438358 0.15853919 -0.074249274 -388.70349 0 1362100 -388.70349 -388.70349 0.17482954 0.23462775 -0.089695298 0.37955618 -388.70349 0 1362193 -388.70349 -388.70349 0.011789161 0.036086914 0.0092030267 -0.0099224572 -388.70349 0 Loop time of 0.204116 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70341679 -388.703492974 -388.703492974 Force two-norm initial, final = 0.0632151 5.12152e-05 Force max component initial, final = 0.0531603 4.30577e-05 Final line search alpha, max atom move = 1 4.30577e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17119 | 0.17119 | 0.17119 | 0.0 | 83.87 Neigh | 0.0051446 | 0.0051446 | 0.0051446 | 0.0 | 2.52 Comm | 0.0068848 | 0.0068848 | 0.0068848 | 0.0 | 3.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.14 Other | | 0.02057 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362193 -388.70468 -388.70468 -41.126289 -11.763263 -37.056568 -74.559035 -388.70468 0 1362200 -388.70471 -388.70471 -5.7261753 -5.4132624 -5.7996531 -5.9656104 -388.70471 0 1362300 -388.70478 -388.70478 -0.4391612 -0.7053135 -0.24099012 -0.37117997 -388.70478 0 1362400 -388.70478 -388.70478 -0.38556409 -0.73129085 0.030383179 -0.45578459 -388.70478 0 1362500 -388.70478 -388.70478 -0.14892918 -0.17796326 -0.083780221 -0.18504406 -388.70478 0 1362600 -388.70478 -388.70478 0.071399392 0.084349475 0.072402639 0.057446061 -388.70478 0 1362700 -388.70478 -388.70478 0.00084869745 0.00099605525 0.0008829644 0.00066707271 -388.70478 0 1362800 -388.70478 -388.70478 6.2372929e-07 5.2943991e-06 -4.2805891e-06 8.5737783e-07 -388.70478 0 1362900 -388.70478 -388.70478 -9.7684412e-09 -6.4550727e-09 -6.8242085e-09 -1.6026042e-08 -388.70478 0 1362997 -388.70478 -388.70478 4.0611502e-10 1.1142848e-09 7.4363683e-10 -6.3957653e-10 -388.70478 0 Loop time of 0.436406 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70468238 -388.704782145 -388.704782145 Force two-norm initial, final = 0.101349 7.21937e-12 Force max component initial, final = 0.088965 1.58969e-12 Final line search alpha, max atom move = 1 1.58969e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36481 | 0.36481 | 0.36481 | 0.0 | 83.59 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 3.02 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 3.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.14 Other | | 0.04303 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 1362997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362997 -388.71603 -388.71603 -194.21239 -259.51796 -84.444857 -238.67436 -388.71603 0 1363000 -388.7161 -388.7161 93.380542 131.74171 29.012143 119.38778 -388.7161 0 1363100 -388.71748 -388.71748 -3.8370611 -10.280608 -9.8021733 8.5715982 -388.71748 0 1363200 -388.71752 -388.71752 -0.0016027127 -0.37150459 0.30975994 0.056936504 -388.71752 0 1363300 -388.71752 -388.71752 -0.009308167 -0.019137277 0.013695358 -0.022482582 -388.71752 0 1363400 -388.71752 -388.71752 -0.0027875531 -0.0048254705 -0.0021553817 -0.001381807 -388.71752 0 1363478 -388.71752 -388.71752 0.00018406995 0.00019036254 0.00023559311 0.0001262542 -388.71752 0 Loop time of 0.278316 on 1 procs for 481 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 = -388.71602978 -388.717520073 -388.717520073 Force two-norm initial, final = 0.438845 6.42242e-07 Force max component initial, final = 0.309622 2.80901e-07 Final line search alpha, max atom move = 1 2.80901e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21986 | 0.21986 | 0.21986 | 0.0 | 78.99 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 8.17 Comm | 0.0097711 | 0.0097711 | 0.0097711 | 0.0 | 3.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.12 Other | | 0.02557 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 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 : 1363478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363478 -388.74572 -388.74572 -242.76034 -286.30342 -101.49415 -340.48344 -388.74572 0 1363500 -388.74781 -388.74781 -17.949338 -35.34599 71.251448 -89.753473 -388.74781 0 1363600 -388.74835 -388.74835 1.7173883 -3.7043225 1.9607396 6.8957479 -388.74835 0 1363700 -388.74835 -388.74835 0.32333224 0.213539 1.0248088 -0.26835103 -388.74835 0 1363800 -388.74836 -388.74836 -0.42486808 0.14524823 -1.0040426 -0.41580989 -388.74836 0 1363900 -388.74836 -388.74836 -0.070761168 -0.080315726 -0.062064703 -0.069903075 -388.74836 0 1364000 -388.74836 -388.74836 -0.030373276 -0.073846985 -0.014464521 -0.0028083227 -388.74836 0 1364100 -388.74836 -388.74836 -0.017632726 -0.054526352 0.0040584157 -0.0024302407 -388.74836 0 1364200 -388.74836 -388.74836 0.00087520164 0.0018580385 0.0018055853 -0.0010380189 -388.74836 0 1364300 -388.74836 -388.74836 1.1750867e-05 -1.9486706e-05 -7.6364088e-06 6.2375715e-05 -388.74836 0 1364348 -388.74836 -388.74836 -3.4309743e-06 3.4294563e-06 3.7254204e-05 -5.0976584e-05 -388.74836 0 Loop time of 0.479008 on 1 procs for 870 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 = -388.745724788 -388.74835521 -388.74835521 Force two-norm initial, final = 0.557133 1.02152e-07 Force max component initial, final = 0.406024 6.07856e-08 Final line search alpha, max atom move = 1 6.07856e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39736 | 0.39736 | 0.39736 | 0.0 | 82.96 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.90 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.30 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04642 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 1364348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364348 -388.7921 -388.7921 -207.02059 -158.53583 -93.117236 -369.4087 -388.7921 0 1364400 -388.79469 -388.79469 -5.4005667 -1.7455685 -9.9383327 -4.5177988 -388.79469 0 1364500 -388.79483 -388.79483 7.4352619 8.0490913 16.918797 -2.6621025 -388.79483 0 1364600 -388.79485 -388.79485 -2.2475772 -3.2729456 -0.56849481 -2.901291 -388.79485 0 1364700 -388.79486 -388.79486 -0.18001686 0.097604792 -0.64488422 0.0072288448 -388.79486 0 1364800 -388.79486 -388.79486 0.023969659 -0.17553821 -0.20251853 0.44996572 -388.79486 0 1364900 -388.79486 -388.79486 -0.023436665 -0.02126925 0.023396801 -0.072437546 -388.79486 0 1364944 -388.79486 -388.79486 -0.023383516 -0.040163245 -0.013890158 -0.016097144 -388.79486 0 Loop time of 0.33719 on 1 procs for 596 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 = -388.7920981 -388.79485622 -388.79485622 Force two-norm initial, final = 0.51178 0.000103212 Force max component initial, final = 0.440289 4.78526e-05 Final line search alpha, max atom move = 1 4.78526e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27294 | 0.27294 | 0.27294 | 0.0 | 80.95 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 6.11 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 3.39 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.13 Other | | 0.03169 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 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 : 1364944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364944 -388.85005 -388.85005 -199.81909 -109.39257 -84.230778 -405.83393 -388.85005 0 1365000 -388.85312 -388.85312 2.4754051 9.6302365 13.183833 -15.387854 -388.85312 0 1365100 -388.85321 -388.85321 -27.115846 -24.607055 -21.53231 -35.208172 -388.85321 0 1365200 -388.85322 -388.85322 -0.066381294 0.34123712 0.3087588 -0.84913981 -388.85322 0 1365300 -388.85322 -388.85322 1.1717108 1.3347319 1.3630899 0.81731067 -388.85322 0 1365400 -388.85322 -388.85322 -0.0281402 -0.022384974 -0.036877906 -0.02515772 -388.85322 0 1365500 -388.85322 -388.85322 -0.0090003498 -0.016488437 0.02881223 -0.039324843 -388.85322 0 1365600 -388.85322 -388.85322 -0.0028103343 -0.0029719129 -0.0029910574 -0.0024680326 -388.85322 0 1365691 -388.85322 -388.85322 0.0021007437 0.0008111084 0.0013271426 0.0041639802 -388.85322 0 Loop time of 0.427128 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 = -388.850052127 -388.853215684 -388.853215684 Force two-norm initial, final = 0.536186 5.4058e-06 Force max component initial, final = 0.483502 4.96114e-06 Final line search alpha, max atom move = 1 4.96114e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34113 | 0.34113 | 0.34113 | 0.0 | 79.87 Neigh | 0.031085 | 0.031085 | 0.031085 | 0.0 | 7.28 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.13 Other | | 0.03952 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 109 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 : 1365691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365691 -388.91835 -388.91835 -256.96437 -188.82234 -98.022518 -484.04826 -388.91835 0 1365700 -388.92137 -388.92137 -43.631108 -65.03206 -88.871136 23.009872 -388.92137 0 1365800 -388.92275 -388.92275 -0.33781451 0.43773205 -1.293042 -0.15813362 -388.92275 0 1365900 -388.92276 -388.92276 -0.33858473 -1.1176773 0.39256987 -0.29064676 -388.92276 0 1366000 -388.92276 -388.92276 -0.34206372 0.15443928 -1.6603986 0.47976822 -388.92276 0 1366100 -388.92277 -388.92277 0.30972376 0.36638358 0.27949064 0.28329707 -388.92277 0 1366200 -388.92277 -388.92277 -0.037733413 0.15395179 -0.14444882 -0.1227032 -388.92277 0 1366268 -388.92277 -388.92277 0.026128431 0.052214174 -0.022678552 0.04884967 -388.92277 0 Loop time of 0.329154 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 = -388.918347556 -388.922765014 -388.922765014 Force two-norm initial, final = 0.660382 0.000105553 Force max component initial, final = 0.576463 6.21605e-05 Final line search alpha, max atom move = 1 6.21605e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26481 | 0.26481 | 0.26481 | 0.0 | 80.45 Neigh | 0.021822 | 0.021822 | 0.021822 | 0.0 | 6.63 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 3.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.13 Other | | 0.0307 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 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 : 1366268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366268 -389.00184 -389.00184 -302.12872 -259.71718 -104.4625 -542.20648 -389.00184 0 1366300 -389.00674 -389.00674 16.452941 74.852617 -43.265449 17.771654 -389.00674 0 1366400 -389.00711 -389.00711 -0.32764187 -1.3767065 0.25349619 0.14028467 -389.00711 0 1366500 -389.00712 -389.00712 1.205457 1.6949991 2.7725026 -0.85113061 -389.00712 0 1366600 -389.00712 -389.00712 0.63664127 1.0984758 0.0096511039 0.8017969 -389.00712 0 1366700 -389.00712 -389.00712 -0.017344975 -0.020064928 -0.026225951 -0.0057440475 -389.00712 0 1366800 -389.00712 -389.00712 -0.0011983864 -0.0011236999 -0.0011945968 -0.0012768625 -389.00712 0 1366900 -389.00712 -389.00712 -8.8671256e-08 2.1729231e-07 4.1584058e-07 -8.9914666e-07 -389.00712 0 1367000 -389.00712 -389.00712 2.6805569e-09 -4.0218954e-08 3.1263628e-08 1.6996996e-08 -389.00712 0 1367100 -389.00712 -389.00712 2.2472017e-09 3.7440596e-09 -2.1773397e-10 3.2152796e-09 -389.00712 0 1367101 -389.00712 -389.00712 -1.0299825e-08 -4.4353964e-09 7.3194354e-09 -3.3783514e-08 -389.00712 0 Loop time of 0.481775 on 1 procs for 833 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 = -389.001841673 -389.007117298 -389.007117298 Force two-norm initial, final = 0.761742 4.20048e-11 Force max component initial, final = 0.645413 4.02112e-11 Final line search alpha, max atom move = 1 4.02112e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39778 | 0.39778 | 0.39778 | 0.0 | 82.57 Neigh | 0.022884 | 0.022884 | 0.022884 | 0.0 | 4.75 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 3.27 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04466 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1367101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367101 -389.09747 -389.09747 -354.78514 -196.65101 -60.059555 -807.64487 -389.09747 0 1367200 -389.10598 -389.10598 -14.4997 -24.039903 -7.1475011 -12.311697 -389.10598 0 1367300 -389.10607 -389.10607 -0.2028815 -0.18657558 -0.13925731 -0.2828116 -389.10607 0 1367400 -389.10607 -389.10607 0.24168011 0.26119143 0.23724468 0.22660422 -389.10607 0 1367500 -389.10607 -389.10607 0.028348669 0.13740322 -0.16444026 0.11208305 -389.10607 0 1367600 -389.10607 -389.10607 0.00266942 0.0026608464 0.0031767424 0.0021706713 -389.10607 0 1367700 -389.10607 -389.10607 2.3315991e-05 0.00012497551 3.6922178e-05 -9.1949718e-05 -389.10607 0 1367800 -389.10607 -389.10607 -2.9753973e-07 -1.0056665e-05 2.4241755e-05 -1.5077709e-05 -389.10607 0 1367900 -389.10607 -389.10607 1.1101622e-09 1.1500132e-09 3.9423137e-09 -1.7618402e-09 -389.10607 0 1367955 -389.10607 -389.10607 -1.424469e-09 4.2874785e-09 -6.9947047e-09 -1.5661807e-09 -389.10607 0 Loop time of 0.488609 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097465223 -389.106067877 -389.106067877 Force two-norm initial, final = 1.02342 1.44352e-11 Force max component initial, final = 0.960872 8.31411e-12 Final line search alpha, max atom move = 1 8.31411e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39448 | 0.39448 | 0.39448 | 0.0 | 80.73 Neigh | 0.030536 | 0.030536 | 0.030536 | 0.0 | 6.25 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 3.44 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.13 Other | | 0.04609 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367955 -389.20548 -389.20548 -267.76843 -68.212097 -19.228935 -715.86427 -389.20548 0 1368000 -389.21184 -389.21184 40.186723 24.263318 22.946933 73.349919 -389.21184 0 1368100 -389.21231 -389.21231 -1.4917343 -1.3223748 -1.3767652 -1.7760631 -389.21231 0 1368200 -389.21232 -389.21232 -0.056682773 -0.094847183 -0.089980786 0.014779649 -389.21232 0 1368300 -389.21232 -389.21232 0.2179531 0.1378447 0.77622926 -0.26021465 -389.21232 0 1368400 -389.21232 -389.21232 -0.0027917686 0.0097321427 -0.00054413478 -0.017563314 -389.21232 0 1368427 -389.21232 -389.21232 0.00028914814 -0.0003169884 0.0012386367 -5.4203874e-05 -389.21232 0 Loop time of 0.310538 on 1 procs for 472 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 = -389.205481063 -389.212318494 -389.212318494 Force two-norm initial, final = 0.892321 3.4996e-06 Force max component initial, final = 0.851091 1.47173e-06 Final line search alpha, max atom move = 1 1.47173e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22067 | 0.22067 | 0.22067 | 0.0 | 71.06 Neigh | 0.051834 | 0.051834 | 0.051834 | 0.0 | 16.69 Comm | 0.011866 | 0.011866 | 0.011866 | 0.0 | 3.82 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.11 Other | | 0.02575 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 178 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368427 -389.30812 -389.30812 -266.32232 -105.5121 -63.209314 -630.24554 -389.30812 0 1368500 -389.31364 -389.31364 0.94280382 13.281025 6.4342492 -16.886863 -389.31364 0 1368600 -389.31374 -389.31374 -0.23003575 0.12693231 0.97401961 -1.7910592 -389.31374 0 1368700 -389.31374 -389.31374 -0.043692195 0.29804153 -1.206185 0.77706687 -389.31374 0 1368800 -389.31374 -389.31374 -0.085702694 -0.08993216 -0.084677396 -0.082498526 -389.31374 0 1368900 -389.31374 -389.31374 -1.2985787e-06 4.2373567e-05 -6.8164389e-05 2.1895085e-05 -389.31374 0 1369000 -389.31374 -389.31374 7.3702169e-06 1.2450732e-05 2.0273768e-05 -1.0613849e-05 -389.31374 0 1369050 -389.31374 -389.31374 1.7325744e-07 -3.8547553e-06 8.2299906e-06 -3.855463e-06 -389.31374 0 Loop time of 0.365306 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308124862 -389.313738583 -389.313738583 Force two-norm initial, final = 0.8041 1.19387e-08 Force max component initial, final = 0.748951 9.77586e-09 Final line search alpha, max atom move = 1 9.77586e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28928 | 0.28928 | 0.28928 | 0.0 | 79.19 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 8.10 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 3.47 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.12 Other | | 0.03326 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369050 -389.39307 -389.39307 -231.16843 -130.60784 -87.297327 -475.60013 -389.39307 0 1369100 -389.3969 -389.3969 -33.993453 -52.011469 -3.456407 -46.512482 -389.3969 0 1369200 -389.39697 -389.39697 -0.91068428 1.1879599 -3.6865734 -0.2334394 -389.39697 0 1369300 -389.39697 -389.39697 -0.024454161 -0.019145693 -0.012636139 -0.041580649 -389.39697 0 1369400 -389.39697 -389.39697 0.063609013 0.039815808 0.085426757 0.065584475 -389.39697 0 1369500 -389.39697 -389.39697 0.0001361969 -0.00019506278 0.00064775183 -4.4098343e-05 -389.39697 0 1369600 -389.39697 -389.39697 2.2452241e-07 4.4132638e-08 1.4193345e-06 -7.8989995e-07 -389.39697 0 1369700 -389.39697 -389.39697 -3.6234735e-08 1.7229876e-07 -3.3316544e-08 -2.4768642e-07 -389.39697 0 1369741 -389.39697 -389.39697 1.1126108e-09 2.5036759e-09 -9.1891598e-10 1.7530724e-09 -389.39697 0 Loop time of 0.396442 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393074369 -389.396973396 -389.396973396 Force two-norm initial, final = 0.633955 8.72134e-12 Force max component initial, final = 0.564973 2.97299e-12 Final line search alpha, max atom move = 1 2.97299e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32086 | 0.32086 | 0.32086 | 0.0 | 80.93 Neigh | 0.024973 | 0.024973 | 0.024973 | 0.0 | 6.30 Comm | 0.013329 | 0.013329 | 0.013329 | 0.0 | 3.36 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.13 Other | | 0.03667 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 88 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 : 1369741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369741 -389.4521 -389.4521 -125.94936 -52.506822 -51.852739 -273.48852 -389.4521 0 1369800 -389.45391 -389.45391 -4.4085022 -9.4533322 -2.7699915 -1.0021829 -389.45391 0 1369900 -389.45393 -389.45393 -0.090458862 0.0021122092 -0.11085453 -0.16263426 -389.45393 0 1370000 -389.45393 -389.45393 -0.060314501 -0.13854609 0.024894782 -0.067292192 -389.45393 0 1370100 -389.45393 -389.45393 0.17610804 0.19638373 0.1660187 0.16592168 -389.45393 0 1370200 -389.45393 -389.45393 0.01621594 0.017459555 0.016025969 0.015162295 -389.45393 0 1370300 -389.45393 -389.45393 0.021509678 0.019295254 0.02716085 0.018072929 -389.45393 0 1370400 -389.45393 -389.45393 0.011071667 0.013502037 0.012305911 0.0074070542 -389.45393 0 1370500 -389.45393 -389.45393 7.1252896e-05 -0.0002374297 0.00014211193 0.00030907646 -389.45393 0 1370600 -389.45393 -389.45393 1.8488063e-06 3.1611905e-07 2.1003267e-06 3.1299731e-06 -389.45393 0 1370700 -389.45393 -389.45393 -1.1946346e-09 -1.0215734e-07 5.4345268e-08 4.4228168e-08 -389.45393 0 1370763 -389.45393 -389.45393 -2.9829938e-08 -4.7740773e-08 -3.1349837e-08 -1.0399205e-08 -389.45393 0 Loop time of 0.561113 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452101812 -389.453933693 -389.453933693 Force two-norm initial, final = 0.369453 7.01484e-11 Force max component initial, final = 0.324779 5.66786e-11 Final line search alpha, max atom move = 1 5.66786e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47291 | 0.47291 | 0.47291 | 0.0 | 84.28 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 2.73 Comm | 0.018167 | 0.018167 | 0.018167 | 0.0 | 3.24 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.05393 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1370763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370763 -389.47884 -389.47884 -22.388227 49.190879 -25.3903 -90.96526 -389.47884 0 1370800 -389.47913 -389.47913 -2.6412613 -25.147441 18.667818 -1.4441611 -389.47913 0 1370900 -389.47914 -389.47914 0.46793863 0.84470588 1.1706408 -0.6115308 -389.47914 0 1371000 -389.47914 -389.47914 0.06923994 0.058629707 0.045316298 0.10377381 -389.47914 0 1371060 -389.47914 -389.47914 0.022827548 0.027351584 0.0077510856 0.033379976 -389.47914 0 Loop time of 0.165186 on 1 procs for 297 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 = -389.478839049 -389.479138958 -389.479138958 Force two-norm initial, final = 0.142042 0.000110213 Force max component initial, final = 0.108005 3.96348e-05 Final line search alpha, max atom move = 1 3.96348e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13772 | 0.13772 | 0.13772 | 0.0 | 83.37 Neigh | 0.0061305 | 0.0061305 | 0.0061305 | 0.0 | 3.71 Comm | 0.0053744 | 0.0053744 | 0.0053744 | 0.0 | 3.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.13 Other | | 0.01572 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1371060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371060 -389.47086 -389.47086 -52.465147 20.656589 -128.67616 -49.375872 -389.47086 0 1371100 -389.471 -389.471 -0.86028855 -1.0567992 -0.74479423 -0.77927225 -389.471 0 1371200 -389.471 -389.471 -0.012537766 0.023811579 -0.01872117 -0.042703707 -389.471 0 1371291 -389.471 -389.471 -0.0020663891 -0.0016289998 -0.0023306292 -0.0022395383 -389.471 0 Loop time of 0.124214 on 1 procs for 231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470862066 -389.471004857 -389.471004857 Force two-norm initial, final = 0.172507 5.03286e-06 Force max component initial, final = 0.152774 2.76724e-06 Final line search alpha, max atom move = 1 2.76724e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10736 | 0.10736 | 0.10736 | 0.0 | 86.43 Neigh | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.47 Comm | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 3.12 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.14 Other | | 0.01221 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1371291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371291 -389.43156 -389.43156 69.707366 82.694409 -46.769646 173.19733 -389.43156 0 1371300 -389.43257 -389.43257 113.21004 36.821524 162.99729 139.81131 -389.43257 0 1371400 -389.43275 -389.43275 0.20037677 1.7900968 0.51131392 -1.7002804 -389.43275 0 1371500 -389.43275 -389.43275 0.15941307 -0.059060502 0.048240033 0.48905968 -389.43275 0 1371600 -389.43275 -389.43275 -0.17718368 -0.15898039 -0.18631989 -0.18625077 -389.43275 0 1371700 -389.43275 -389.43275 0.0006970983 -0.0071710302 0.0099112887 -0.00064896361 -389.43275 0 1371800 -389.43275 -389.43275 -0.00043569448 -9.0813574e-05 -0.00015086618 -0.0010654037 -389.43275 0 1371856 -389.43275 -389.43275 7.5320333e-05 7.0709265e-05 9.3691599e-05 6.1560136e-05 -389.43275 0 Loop time of 0.319415 on 1 procs for 565 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 = -389.431564401 -389.432748139 -389.432748139 Force two-norm initial, final = 0.272821 1.92113e-07 Force max component initial, final = 0.205619 1.11249e-07 Final line search alpha, max atom move = 1 1.11249e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 83.56 Neigh | 0.010365 | 0.010365 | 0.010365 | 0.0 | 3.24 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 3.36 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.13 Other | | 0.03091 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1371856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371856 -389.36786 -389.36786 139.3919 56.884299 18.80807 342.48333 -389.36786 0 1371900 -389.37016 -389.37016 -1.300043 -23.524796 11.343591 8.2810756 -389.37016 0 1372000 -389.37021 -389.37021 0.40121269 0.5902729 0.30324207 0.3101231 -389.37021 0 1372100 -389.37021 -389.37021 0.011003478 -2.5847931e-05 0.012298644 0.020737638 -389.37021 0 1372162 -389.37021 -389.37021 0.0042532502 -0.0076623973 0.014687679 0.0057344693 -389.37021 0 Loop time of 0.182147 on 1 procs for 306 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 = -389.367855938 -389.370208904 -389.370208904 Force two-norm initial, final = 0.454219 3.65825e-05 Force max component initial, final = 0.406636 1.74426e-05 Final line search alpha, max atom move = 1 1.74426e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14303 | 0.14303 | 0.14303 | 0.0 | 78.52 Neigh | 0.015924 | 0.015924 | 0.015924 | 0.0 | 8.74 Comm | 0.0064554 | 0.0064554 | 0.0064554 | 0.0 | 3.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.12 Other | | 0.01649 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1372162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372162 -389.28803 -389.28803 188.79965 33.60488 67.272446 465.52163 -389.28803 0 1372200 -389.29125 -389.29125 -5.1120428 -13.417473 -21.045991 19.127335 -389.29125 0 1372300 -389.2914 -389.2914 -0.34377521 1.0354904 -1.6455838 -0.42123229 -389.2914 0 1372400 -389.29141 -389.29141 0.77187198 0.68694234 0.84772974 0.78094384 -389.29141 0 1372500 -389.29141 -389.29141 0.15862758 0.020278963 0.15976089 0.29584288 -389.29141 0 1372600 -389.29141 -389.29141 -0.00085077808 0.00027741322 0.0082185037 -0.011048251 -389.29141 0 1372700 -389.29141 -389.29141 -0.0022930284 -0.00036322141 -0.0027795893 -0.0037362744 -389.29141 0 1372800 -389.29141 -389.29141 -4.4121293e-05 -6.4185537e-05 -1.7560657e-05 -5.0617686e-05 -389.29141 0 1372900 -389.29141 -389.29141 6.3525322e-07 6.8140328e-07 -8.695322e-08 1.3113096e-06 -389.29141 0 1373000 -389.29141 -389.29141 2.1781547e-08 1.006337e-08 3.6939956e-08 1.8341314e-08 -389.29141 0 1373100 -389.29141 -389.29141 -3.9509663e-10 1.063145e-10 -2.1900788e-10 -1.0725965e-09 -389.29141 0 1373109 -389.29141 -389.29141 1.3351826e-08 1.4694445e-08 1.406701e-08 1.1294024e-08 -389.29141 0 Loop time of 0.573843 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288028713 -389.29141059 -389.29141059 Force two-norm initial, final = 0.601871 2.76824e-11 Force max component initial, final = 0.55283 1.74572e-11 Final line search alpha, max atom move = 1 1.74572e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47888 | 0.47888 | 0.47888 | 0.0 | 83.45 Neigh | 0.025232 | 0.025232 | 0.025232 | 0.0 | 4.40 Comm | 0.018027 | 0.018027 | 0.018027 | 0.0 | 3.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.05091 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 86 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 : 1373109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373109 -389.20148 -389.20148 227.78662 42.219833 97.606611 543.53341 -389.20148 0 1373200 -389.20551 -389.20551 3.0540749 5.10271 1.2689905 2.7905242 -389.20551 0 1373300 -389.20556 -389.20556 2.45489 3.0548017 1.9920355 2.3178327 -389.20556 0 1373400 -389.20556 -389.20556 -0.41605413 -0.70802353 -0.045801448 -0.49433741 -389.20556 0 1373500 -389.20556 -389.20556 0.029020706 -0.15322415 0.76338443 -0.52309816 -389.20556 0 1373600 -389.20556 -389.20556 0.021612938 0.023994821 0.014600342 0.02624365 -389.20556 0 1373613 -389.20556 -389.20556 0.011247052 0.0113691 0.011202323 0.011169732 -389.20556 0 Loop time of 0.294616 on 1 procs for 504 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 = -389.201476371 -389.205559756 -389.205559756 Force two-norm initial, final = 0.698649 2.78957e-05 Force max component initial, final = 0.645647 1.3511e-05 Final line search alpha, max atom move = 1 1.3511e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2365 | 0.2365 | 0.2365 | 0.0 | 80.27 Neigh | 0.020394 | 0.020394 | 0.020394 | 0.0 | 6.92 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 3.46 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.12 Other | | 0.02714 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1373613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373613 -389.11755 -389.11755 244.99036 81.769044 105.21638 547.98566 -389.11755 0 1373700 -389.12149 -389.12149 -5.915941 -10.810068 -8.654535 1.7167802 -389.12149 0 1373800 -389.12155 -389.12155 0.52467016 2.1940099 -1.5639766 0.94397719 -389.12155 0 1373900 -389.12155 -389.12155 -0.99093478 -1.0452369 -1.7286351 -0.19893228 -389.12155 0 1374000 -389.12155 -389.12155 0.35046745 0.68438297 -0.0016242702 0.36864364 -389.12155 0 1374100 -389.12155 -389.12155 0.18201181 0.30997715 0.13024519 0.10581308 -389.12155 0 1374200 -389.12155 -389.12155 0.17283619 0.11068591 0.4174774 -0.0096547451 -389.12155 0 1374300 -389.12155 -389.12155 0.076871512 0.013997291 0.1001794 0.11643784 -389.12155 0 1374400 -389.12155 -389.12155 -0.0048535458 -0.035376661 0.015753893 0.005062131 -389.12155 0 1374500 -389.12155 -389.12155 0.0032192604 -0.0085794208 0.010268679 0.0079685228 -389.12155 0 1374600 -389.12155 -389.12155 -3.0713748e-05 -0.0049486808 0.0021938377 0.0026627019 -389.12155 0 1374700 -389.12155 -389.12155 -0.00011103141 -9.5915049e-05 -0.00013506494 -0.00010211426 -389.12155 0 1374800 -389.12155 -389.12155 -1.050233e-05 -5.0070055e-06 -3.2092491e-05 5.5925076e-06 -389.12155 0 1374900 -389.12155 -389.12155 -8.1410379e-09 -3.8102893e-09 -5.205611e-08 3.1443285e-08 -389.12155 0 1374985 -389.12155 -389.12155 1.224908e-09 2.6617551e-09 2.5137901e-09 -1.5008211e-09 -389.12155 0 Loop time of 0.763657 on 1 procs for 1372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117551052 -389.121549354 -389.121549354 Force two-norm initial, final = 0.707205 6.26195e-12 Force max component initial, final = 0.651157 3.16419e-12 Final line search alpha, max atom move = 1 3.16419e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63999 | 0.63999 | 0.63999 | 0.0 | 83.81 Neigh | 0.02502 | 0.02502 | 0.02502 | 0.0 | 3.28 Comm | 0.024766 | 0.024766 | 0.024766 | 0.0 | 3.24 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.13 Other | | 0.07275 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1374985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374985 -389.04372 -389.04372 248.18429 131.29841 96.694865 516.55958 -389.04372 0 1375000 -389.04655 -389.04655 182.71851 150.56242 156.67992 240.9132 -389.04655 0 1375100 -389.04724 -389.04724 -0.37168375 -0.75223322 0.0097893544 -0.37260738 -389.04724 0 1375200 -389.04727 -389.04727 -0.51861536 0.020081933 -0.93087104 -0.64505698 -389.04727 0 1375300 -389.04727 -389.04727 0.35223428 0.5687721 0.18782071 0.30011004 -389.04727 0 1375400 -389.04727 -389.04727 0.19164758 0.19187952 0.2261398 0.15692344 -389.04727 0 1375500 -389.04727 -389.04727 0.0051248286 0.014029739 -0.0017929335 0.0031376805 -389.04727 0 1375600 -389.04727 -389.04727 0.009725876 1.7675583e-05 0.019815838 0.0093441146 -389.04727 0 1375680 -389.04727 -389.04727 0.0065946387 0.012642866 -0.010239204 0.017380254 -389.04727 0 Loop time of 0.399615 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043715121 -389.047269884 -389.047269884 Force two-norm initial, final = 0.674899 2.96914e-05 Force max component initial, final = 0.61405 2.06598e-05 Final line search alpha, max atom move = 1 2.06598e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32396 | 0.32396 | 0.32396 | 0.0 | 81.07 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 6.18 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 3.38 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.03686 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1375680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375680 -388.98495 -388.98495 206.92379 100.21481 69.827163 450.7294 -388.98495 0 1375700 -388.98715 -388.98715 71.057827 -54.514455 124.01079 143.67714 -388.98715 0 1375800 -388.98761 -388.98761 10.138818 15.809284 10.922242 3.6849283 -388.98761 0 1375900 -388.98762 -388.98762 0.1144753 -0.6542945 0.43958408 0.55813633 -388.98762 0 1376000 -388.98762 -388.98762 0.078049262 -0.28118687 0.64355719 -0.12822253 -388.98762 0 1376100 -388.98762 -388.98762 -0.18908865 -0.22553227 -0.14663553 -0.19509816 -388.98762 0 1376200 -388.98762 -388.98762 -0.00052329475 -0.00077120232 -0.00038753228 -0.00041114965 -388.98762 0 1376300 -388.98762 -388.98762 -0.00030703127 -2.2086271e-05 -0.0003731565 -0.00052585106 -388.98762 0 1376400 -388.98762 -388.98762 -5.1810901e-06 -8.6412283e-07 -2.053654e-06 -1.2625493e-05 -388.98762 0 1376500 -388.98762 -388.98762 -1.82939e-08 3.660327e-08 -5.6186281e-08 -3.5298688e-08 -388.98762 0 1376600 -388.98762 -388.98762 -2.7356839e-08 -1.8736359e-08 -2.96746e-08 -3.3659557e-08 -388.98762 0 1376604 -388.98762 -388.98762 1.7891446e-08 1.7725051e-08 2.6317634e-08 9.6316525e-09 -388.98762 0 Loop time of 0.52323 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984953631 -388.987619036 -388.987619036 Force two-norm initial, final = 0.579108 4.00368e-11 Force max component initial, final = 0.536025 3.13133e-11 Final line search alpha, max atom move = 1 3.13133e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4314 | 0.4314 | 0.4314 | 0.0 | 82.45 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 4.74 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.31 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.04891 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1376604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376604 -388.93843 -388.93843 97.02383 -43.65502 14.775672 319.95084 -388.93843 0 1376700 -388.9398 -388.9398 -4.6843088 1.9600312 -12.537687 -3.4752704 -388.9398 0 1376800 -388.93983 -388.93983 0.48372221 1.0057829 0.2839653 0.16141842 -388.93983 0 1376900 -388.93983 -388.93983 0.35895776 0.48316601 -0.026275065 0.61998233 -388.93983 0 1377000 -388.93983 -388.93983 -0.073663761 -0.093130596 -0.07247175 -0.055388936 -388.93983 0 1377100 -388.93983 -388.93983 0.073859674 0.081486277 0.064707321 0.075385425 -388.93983 0 1377200 -388.93983 -388.93983 -2.9990105e-05 0.0011777472 -0.00023820028 -0.0010295173 -388.93983 0 1377284 -388.93983 -388.93983 -1.2844535e-05 -4.8463855e-05 1.2566953e-05 -2.6367016e-06 -388.93983 0 Loop time of 0.392882 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.938429805 -388.939834815 -388.939834815 Force two-norm initial, final = 0.400348 6.90685e-08 Force max component initial, final = 0.380644 5.76768e-08 Final line search alpha, max atom move = 1 5.76768e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31804 | 0.31804 | 0.31804 | 0.0 | 80.95 Neigh | 0.024859 | 0.024859 | 0.024859 | 0.0 | 6.33 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 3.34 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.13 Other | | 0.03627 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377284 -388.90474 -388.90474 136.41929 92.536195 12.071152 304.65053 -388.90474 0 1377300 -388.90564 -388.90564 -60.825968 -21.332482 -106.4251 -54.720322 -388.90564 0 1377400 -388.90595 -388.90595 6.1504299 0.75798207 3.0843734 14.608934 -388.90595 0 1377500 -388.906 -388.906 -1.6397008 -1.3801361 -1.1561093 -2.3828569 -388.906 0 1377600 -388.906 -388.906 0.12338623 0.11961505 0.14557514 0.10496849 -388.906 0 1377700 -388.906 -388.906 0.098280937 -0.051580668 0.21436021 0.13206327 -388.906 0 1377800 -388.906 -388.906 0.0013755041 0.0011516707 0.001612665 0.0013621766 -388.906 0 1377900 -388.906 -388.906 1.0797763e-06 1.8912244e-05 -1.2921629e-05 -2.7512859e-06 -388.906 0 1378000 -388.906 -388.906 3.4154159e-08 1.6212455e-07 1.4528853e-07 -2.0495061e-07 -388.906 0 1378100 -388.906 -388.906 -8.8554509e-09 -9.8162802e-09 -9.9621821e-09 -6.7878904e-09 -388.906 0 1378110 -388.906 -388.906 -3.0998352e-08 -3.3570382e-08 -3.5289154e-08 -2.4135519e-08 -388.906 0 Loop time of 0.479508 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904738743 -388.906004084 -388.906004084 Force two-norm initial, final = 0.390851 7.1508e-11 Force max component initial, final = 0.362531 4.20139e-11 Final line search alpha, max atom move = 1 4.20139e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 80.25 Neigh | 0.033937 | 0.033937 | 0.033937 | 0.0 | 7.08 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 3.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.04375 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378110 -388.88892 -388.88892 200.22818 262.89786 25.868042 311.91864 -388.88892 0 1378200 -388.89028 -388.89028 7.9707549 -15.495294 36.549966 2.857593 -388.89028 0 1378300 -388.89031 -388.89031 -1.4469488 -5.6109883 0.19475982 1.075382 -388.89031 0 1378400 -388.89031 -388.89031 -0.30566624 -0.39736268 -0.29212425 -0.2275118 -388.89031 0 1378500 -388.89031 -388.89031 -0.91779934 -1.1113392 -0.61574451 -1.0263144 -388.89031 0 1378600 -388.89031 -388.89031 0.12638935 0.044083924 0.14738676 0.18769737 -388.89031 0 1378700 -388.89031 -388.89031 -0.004806965 -0.0045687977 -0.0056306411 -0.0042214563 -388.89031 0 1378800 -388.89031 -388.89031 -0.00031670566 -0.00028952584 -0.0003845804 -0.00027601074 -388.89031 0 1378834 -388.89031 -388.89031 5.6650453e-07 -7.9060766e-05 7.2176522e-05 8.5837568e-06 -388.89031 0 Loop time of 0.412262 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888923264 -388.890314833 -388.890314833 Force two-norm initial, final = 0.4934 1.29597e-07 Force max component initial, final = 0.371302 9.41336e-08 Final line search alpha, max atom move = 1 9.41336e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33776 | 0.33776 | 0.33776 | 0.0 | 81.93 Neigh | 0.021107 | 0.021107 | 0.021107 | 0.0 | 5.12 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.35 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.13 Other | | 0.03896 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1378834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378834 -388.88847 -388.88847 -19.323037 3.1546055 -16.659669 -44.464047 -388.88847 0 1378900 -388.88848 -388.88848 -0.70475274 -0.21207298 1.0957107 -2.997896 -388.88848 0 1379000 -388.88848 -388.88848 -0.94501588 -1.916251 -1.1551297 0.23633299 -388.88848 0 1379100 -388.88848 -388.88848 -0.43113981 -1.1089644 -0.18893919 0.0044841399 -388.88848 0 1379200 -388.88848 -388.88848 -0.80105785 -1.0595787 -0.36803861 -0.9755562 -388.88848 0 1379300 -388.88848 -388.88848 0.11487467 0.092819848 0.12299151 0.12881267 -388.88848 0 1379400 -388.88848 -388.88848 0.035276393 0.038763968 0.033212311 0.0338529 -388.88848 0 1379500 -388.88848 -388.88848 0.0047303206 0.004217604 6.2898194e-05 0.0099104597 -388.88848 0 1379600 -388.88848 -388.88848 -0.011079844 -0.007613911 -0.012107612 -0.013518008 -388.88848 0 1379700 -388.88848 -388.88848 -7.9652796e-05 -9.9952255e-05 -8.0382538e-05 -5.8623596e-05 -388.88848 0 1379800 -388.88848 -388.88848 5.0231022e-07 6.4655132e-08 1.1449681e-06 2.9730742e-07 -388.88848 0 1379842 -388.88848 -388.88848 -9.031094e-10 -6.346232e-09 -2.6900886e-08 3.0537789e-08 -388.88848 0 Loop time of 0.532367 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888473812 -388.888484303 -388.888484303 Force two-norm initial, final = 0.0569702 7.68643e-11 Force max component initial, final = 0.0529533 3.63689e-11 Final line search alpha, max atom move = 1 3.63689e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45942 | 0.45942 | 0.45942 | 0.0 | 86.30 Neigh | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.22 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 3.22 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.13 Other | | 0.05387 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1379842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379842 -388.89672 -388.89672 -123.39822 -157.23193 -30.501298 -182.46142 -388.89672 0 1379900 -388.8971 -388.8971 3.7608909 2.2236885 -0.87383996 9.9328243 -388.8971 0 1380000 -388.89712 -388.89712 -0.44565584 -0.13156254 -0.99956299 -0.20584198 -388.89712 0 1380100 -388.89712 -388.89712 -0.29845384 -0.13606533 -0.37001153 -0.38928466 -388.89712 0 1380200 -388.89712 -388.89712 -0.08659484 -0.0043397268 -0.066275834 -0.18916896 -388.89712 0 1380300 -388.89712 -388.89712 -0.008846155 0.0073219763 -0.01038181 -0.023478631 -388.89712 0 1380400 -388.89712 -388.89712 -0.0060495465 -0.019831036 -0.0079889337 0.0096713301 -388.89712 0 1380500 -388.89712 -388.89712 -0.00080427425 0.00074421167 -0.0025407841 -0.00061625029 -388.89712 0 1380600 -388.89712 -388.89712 -4.4952238e-08 -5.9033943e-07 7.2872139e-07 -2.7323867e-07 -388.89712 0 1380700 -388.89712 -388.89712 3.8763037e-09 -1.1255083e-09 1.1043021e-09 1.1650117e-08 -388.89712 0 1380778 -388.89712 -388.89712 5.0471549e-09 1.1940174e-08 7.2555386e-09 -4.0542479e-09 -388.89712 0 Loop time of 0.517314 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896723677 -388.897119956 -388.897119956 Force two-norm initial, final = 0.293705 1.99419e-11 Force max component initial, final = 0.217291 1.42187e-11 Final line search alpha, max atom move = 1 1.42187e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42848 | 0.42848 | 0.42848 | 0.0 | 82.83 Neigh | 0.020229 | 0.020229 | 0.020229 | 0.0 | 3.91 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 3.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05033 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 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 : 1380778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380778 -388.92064 -388.92064 -143.648 -166.49338 -25.622587 -238.82802 -388.92064 0 1380800 -388.92132 -388.92132 -13.857514 -1.9392993 -28.342777 -11.290465 -388.92132 0 1380900 -388.92142 -388.92142 -0.57426453 1.0197861 -1.8392552 -0.90332445 -388.92142 0 1381000 -388.92142 -388.92142 -0.76734923 0.27591595 -1.4478147 -1.1301489 -388.92142 0 1381100 -388.92142 -388.92142 -0.59682858 -0.92814438 -0.86438509 0.002043748 -388.92142 0 1381200 -388.92142 -388.92142 0.061791213 0.093962648 -0.041577044 0.13298804 -388.92142 0 1381300 -388.92142 -388.92142 -0.0011877596 -0.00133577 -0.0013838488 -0.00084366014 -388.92142 0 1381352 -388.92142 -388.92142 0.00073400849 0.00062454158 4.9343672e-05 0.0015281402 -388.92142 0 Loop time of 0.316673 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920638587 -388.92141814 -388.92141814 Force two-norm initial, final = 0.357444 2.00415e-06 Force max component initial, final = 0.284358 1.81936e-06 Final line search alpha, max atom move = 1 1.81936e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26215 | 0.26215 | 0.26215 | 0.0 | 82.78 Neigh | 0.013039 | 0.013039 | 0.013039 | 0.0 | 4.12 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 3.37 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.03036 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1381352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381352 -388.95785 -388.95785 -88.391267 -16.784866 -20.001048 -228.38789 -388.95785 0 1381400 -388.95862 -388.95862 -5.133419 -5.6006237 -6.295291 -3.5043424 -388.95862 0 1381500 -388.95864 -388.95864 -0.23943277 -0.017667607 -0.30370574 -0.39692495 -388.95864 0 1381600 -388.95864 -388.95864 -0.63366703 -0.73225584 -0.60839583 -0.56034943 -388.95864 0 1381700 -388.95864 -388.95864 0.00098398155 0.0063793545 0.025677776 -0.029105186 -388.95864 0 1381800 -388.95864 -388.95864 -0.0014569361 -0.005513922 0.00045689068 0.00068622289 -388.95864 0 1381900 -388.95864 -388.95864 -0.00014681962 -0.00046240947 -0.00018903266 0.00021098328 -388.95864 0 1382000 -388.95864 -388.95864 -4.7883681e-05 -5.4408686e-05 -0.00013817984 4.8937481e-05 -388.95864 0 1382100 -388.95864 -388.95864 1.1040577e-06 1.3390638e-06 9.1140193e-07 1.0617074e-06 -388.95864 0 1382200 -388.95864 -388.95864 1.6742525e-08 -1.689154e-07 1.1922741e-07 9.9915563e-08 -388.95864 0 1382270 -388.95864 -388.95864 7.7431639e-09 3.0367216e-08 2.8436604e-08 -3.5574329e-08 -388.95864 0 Loop time of 0.502237 on 1 procs for 918 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 = -388.957852277 -388.958644449 -388.958644449 Force two-norm initial, final = 0.287888 6.56723e-11 Force max component initial, final = 0.271863 4.23485e-11 Final line search alpha, max atom move = 1 4.23485e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42078 | 0.42078 | 0.42078 | 0.0 | 83.78 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 3.03 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 3.29 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.14 Other | | 0.0489 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 54 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 : 1382270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382270 -389.00376 -389.00376 -95.994158 18.039412 -35.167487 -270.8544 -389.00376 0 1382300 -389.00489 -389.00489 7.7589006 12.69027 10.431221 0.1552102 -389.00489 0 1382400 -389.00497 -389.00497 0.15189616 0.60119677 -0.062972691 -0.082535606 -389.00497 0 1382500 -389.00497 -389.00497 0.75634403 1.9774576 0.15425231 0.13732219 -389.00497 0 1382600 -389.00497 -389.00497 0.36365508 0.24849958 0.52979796 0.31266771 -389.00497 0 1382700 -389.00497 -389.00497 -0.00053834383 -0.0082638301 0.013860811 -0.007212012 -389.00497 0 1382800 -389.00497 -389.00497 -0.015414052 -0.02705188 -0.0082156258 -0.010974652 -389.00497 0 1382900 -389.00497 -389.00497 9.7351298e-05 9.6135032e-05 0.00013794007 5.7978793e-05 -389.00497 0 1382959 -389.00497 -389.00497 3.1140221e-06 -0.00015660533 4.4363835e-05 0.00012158356 -389.00497 0 Loop time of 0.377885 on 1 procs for 689 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 = -389.003756076 -389.00496727 -389.00496727 Force two-norm initial, final = 0.344561 2.42261e-07 Force max component initial, final = 0.322363 1.86345e-07 Final line search alpha, max atom move = 1 1.86345e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31443 | 0.31443 | 0.31443 | 0.0 | 83.21 Neigh | 0.01403 | 0.01403 | 0.01403 | 0.0 | 3.71 Comm | 0.012497 | 0.012497 | 0.012497 | 0.0 | 3.31 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.03637 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 1382959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382959 -389.06003 -389.06003 -225.2616 -201.26344 -89.34156 -385.1798 -389.06003 0 1383000 -389.06236 -389.06236 -13.321954 -15.653346 2.4190668 -26.731581 -389.06236 0 1383100 -389.06244 -389.06244 7.6965447 6.3148122 2.3215979 14.453224 -389.06244 0 1383200 -389.06246 -389.06246 -1.9033529 -3.7610194 -0.36294748 -1.5860917 -389.06246 0 1383300 -389.06246 -389.06246 0.045872373 0.038342408 0.046733931 0.052540779 -389.06246 0 1383400 -389.06246 -389.06246 -0.0233401 -0.02786243 0.00025655049 -0.042414421 -389.06246 0 1383500 -389.06246 -389.06246 -3.3120557e-05 -0.00072901643 0.0016945234 -0.0010648687 -389.06246 0 1383600 -389.06246 -389.06246 5.7892367e-06 1.1454603e-05 5.261232e-06 6.5187454e-07 -389.06246 0 1383700 -389.06246 -389.06246 1.5165434e-07 3.1150749e-07 -5.8555843e-08 2.0201137e-07 -389.06246 0 1383747 -389.06246 -389.06246 7.6984296e-09 -9.3199947e-09 1.2884135e-08 1.9531148e-08 -389.06246 0 Loop time of 0.443111 on 1 procs for 788 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 = -389.060031828 -389.062459996 -389.062459996 Force two-norm initial, final = 0.551629 3.34456e-11 Force max component initial, final = 0.458347 2.32391e-11 Final line search alpha, max atom move = 1 2.32391e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3598 | 0.3598 | 0.3598 | 0.0 | 81.20 Neigh | 0.02592 | 0.02592 | 0.02592 | 0.0 | 5.85 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 3.42 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.13 Other | | 0.04158 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1383747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383747 -389.12707 -389.12707 -214.9924 -152.46214 -87.849994 -404.66505 -389.12707 0 1383800 -389.12983 -389.12983 30.181009 19.428077 11.612275 59.502674 -389.12983 0 1383900 -389.12988 -389.12988 -4.1106542 -16.566597 8.7846515 -4.5500172 -389.12988 0 1384000 -389.12989 -389.12989 0.073261633 -0.071738837 0.57754657 -0.28602283 -389.12989 0 1384100 -389.12989 -389.12989 -0.025710995 0.19618351 -0.68935321 0.41603671 -389.12989 0 1384200 -389.12989 -389.12989 -0.00065563753 -0.0072179937 0.0007567084 0.0044943727 -389.12989 0 1384300 -389.12989 -389.12989 -0.0086267956 -0.010758939 -0.0069685076 -0.0081529403 -389.12989 0 1384400 -389.12989 -389.12989 -0.00057562993 0.00068453641 -0.001734482 -0.00067694419 -389.12989 0 1384500 -389.12989 -389.12989 -0.00061617234 -0.00050226863 -0.00069928223 -0.00064696615 -389.12989 0 1384600 -389.12989 -389.12989 -4.4244331e-08 -2.6200641e-07 1.1067197e-07 1.8601444e-08 -389.12989 0 1384623 -389.12989 -389.12989 -1.389318e-08 -2.9366531e-09 2.7539602e-09 -4.1496846e-08 -389.12989 0 Loop time of 0.492028 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127070475 -389.129885509 -389.129885509 Force two-norm initial, final = 0.553805 1.86404e-10 Force max component initial, final = 0.481367 4.93602e-11 Final line search alpha, max atom move = 1 4.93602e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40052 | 0.40052 | 0.40052 | 0.0 | 81.40 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 5.60 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.41 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.04648 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 97 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 : 1384623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384623 -389.19952 -389.19952 -295.15494 -158.58223 -91.18914 -635.69344 -389.19952 0 1384700 -389.20459 -389.20459 8.058596 -3.978389 13.329258 14.824919 -389.20459 0 1384800 -389.20479 -389.20479 -1.2699873 -0.20546569 -1.2914896 -2.3130066 -389.20479 0 1384900 -389.20479 -389.20479 -1.2830667 -2.0320298 -1.719698 -0.097472154 -389.20479 0 1385000 -389.20479 -389.20479 0.20749395 0.35646565 0.043867454 0.22214873 -389.20479 0 1385100 -389.20479 -389.20479 -0.00066410671 0.21727923 0.055373548 -0.27464509 -389.20479 0 1385200 -389.20479 -389.20479 -0.033039766 -0.059635608 0.016515878 -0.055999569 -389.20479 0 1385300 -389.20479 -389.20479 0.081840032 0.10362193 0.051854283 0.090043882 -389.20479 0 1385400 -389.20479 -389.20479 0.00036169449 0.017793789 -0.0063745311 -0.010334174 -389.20479 0 1385500 -389.20479 -389.20479 9.9113165e-07 1.0116133e-05 1.6184977e-05 -2.3327716e-05 -389.20479 0 1385525 -389.20479 -389.20479 -1.0061682e-05 0.00021263803 -4.4882803e-05 -0.00019794027 -389.20479 0 Loop time of 0.501804 on 1 procs for 902 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199521901 -389.204794484 -389.204794484 Force two-norm initial, final = 0.812751 3.59302e-07 Force max component initial, final = 0.755937 2.5272e-07 Final line search alpha, max atom move = 1 2.5272e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41383 | 0.41383 | 0.41383 | 0.0 | 82.47 Neigh | 0.022009 | 0.022009 | 0.022009 | 0.0 | 4.39 Comm | 0.017 | 0.017 | 0.017 | 0.0 | 3.39 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04821 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1385525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385525 -389.27904 -389.27904 -264.22867 -105.13116 -69.645 -617.90984 -389.27904 0 1385600 -389.28365 -389.28365 -9.8423204 -15.450836 -11.62094 -2.4551857 -389.28365 0 1385700 -389.28378 -389.28378 0.40882797 0.35003711 0.42675278 0.44969403 -389.28378 0 1385800 -389.28378 -389.28378 -0.28895041 -0.2203802 0.036194585 -0.68266561 -389.28378 0 1385900 -389.28378 -389.28378 0.0013971541 -0.0016953042 0.030246899 -0.024360132 -389.28378 0 1386000 -389.28378 -389.28378 -0.0017390581 -0.00032394974 -0.0050654068 0.0001721823 -389.28378 0 1386100 -389.28378 -389.28378 -0.00032722395 -0.00023956234 -0.00036645697 -0.00037565253 -389.28378 0 1386186 -389.28378 -389.28378 -8.6349573e-08 1.2897607e-06 -9.3337268e-07 -6.1543672e-07 -389.28378 0 Loop time of 0.374431 on 1 procs for 661 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 = -389.279038117 -389.283783002 -389.283783002 Force two-norm initial, final = 0.777648 3.89822e-09 Force max component initial, final = 0.734393 1.53209e-09 Final line search alpha, max atom move = 1 1.53209e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2996 | 0.2996 | 0.2996 | 0.0 | 80.02 Neigh | 0.025356 | 0.025356 | 0.025356 | 0.0 | 6.77 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 3.50 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.14 Other | | 0.03577 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1386186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386186 -389.35246 -389.35246 -186.69921 -62.710472 -29.268906 -468.11827 -389.35246 0 1386200 -389.35507 -389.35507 -13.313441 -24.336071 -19.539898 3.9356447 -389.35507 0 1386300 -389.35558 -389.35558 -12.285388 -9.0368599 -6.7752975 -21.044007 -389.35558 0 1386400 -389.35558 -389.35558 0.029203968 -0.74089042 1.4353345 -0.60683221 -389.35558 0 1386500 -389.35558 -389.35558 -0.086870979 -0.12494466 -0.082450873 -0.053217405 -389.35558 0 1386600 -389.35558 -389.35558 -0.12672777 -0.1344839 -0.10115731 -0.14454209 -389.35558 0 1386700 -389.35558 -389.35558 4.2272129e-05 0.0011086327 0.00016875352 -0.0011505699 -389.35558 0 1386773 -389.35558 -389.35558 -1.4089898e-05 1.9807424e-05 -2.5662222e-05 -3.6414895e-05 -389.35558 0 Loop time of 0.336164 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 = -389.352460858 -389.355584213 -389.355584213 Force two-norm initial, final = 0.590623 6.03192e-08 Force max component initial, final = 0.556123 4.32674e-08 Final line search alpha, max atom move = 1 4.32674e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26571 | 0.26571 | 0.26571 | 0.0 | 79.04 Neigh | 0.02643 | 0.02643 | 0.02643 | 0.0 | 7.86 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 3.56 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.13 Other | | 0.03157 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14344 ave 14344 max 14344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14344 Ave neighs/atom = 123.655 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 : 1386773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386773 -389.40832 -389.40832 -110.18444 -61.039927 18.164246 -287.67765 -389.40832 0 1386800 -389.40991 -389.40991 -8.1325383 29.052583 -21.230062 -32.220136 -389.40991 0 1386900 -389.40999 -389.40999 -0.27809225 -0.034737852 1.3972684 -2.1968073 -389.40999 0 1387000 -389.41 -389.41 -0.10996174 0.31012865 -1.7064506 1.0664368 -389.41 0 1387100 -389.41 -389.41 -0.012268071 -0.12841253 0.02646805 0.065140263 -389.41 0 1387200 -389.41 -389.41 -0.034633901 -0.028736622 -0.039176875 -0.035988207 -389.41 0 1387214 -389.41 -389.41 3.9425965e-05 -2.9434396e-05 -0.00010832745 0.00025603974 -389.41 0 Loop time of 0.243578 on 1 procs for 441 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 = -389.408318876 -389.409997556 -389.409997556 Force two-norm initial, final = 0.377269 1.92032e-06 Force max component initial, final = 0.34166 4.70309e-07 Final line search alpha, max atom move = 1 4.70309e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19898 | 0.19898 | 0.19898 | 0.0 | 81.69 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 5.15 Comm | 0.0083442 | 0.0083442 | 0.0083442 | 0.0 | 3.43 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.14 Other | | 0.02333 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1387214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387214 -389.439 -389.439 3.1855832 -9.7403953 89.204038 -69.906894 -389.439 0 1387300 -389.43943 -389.43943 -0.58266975 1.157622 -0.23266352 -2.6729678 -389.43943 0 1387400 -389.43943 -389.43943 -0.060396712 -0.52729963 0.2396504 0.10645909 -389.43943 0 1387500 -389.43943 -389.43943 0.17368884 0.19672787 0.19936345 0.1249752 -389.43943 0 1387600 -389.43943 -389.43943 -0.0019268464 -0.032866969 0.047295785 -0.020209355 -389.43943 0 1387627 -389.43943 -389.43943 0.024924372 0.030531221 0.01736471 0.026877184 -389.43943 0 Loop time of 0.224895 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439004093 -389.43942815 -389.43942815 Force two-norm initial, final = 0.155195 5.294e-05 Force max component initial, final = 0.105924 3.62529e-05 Final line search alpha, max atom move = 1 3.62529e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18682 | 0.18682 | 0.18682 | 0.0 | 83.07 Neigh | 0.0082033 | 0.0082033 | 0.0082033 | 0.0 | 3.65 Comm | 0.0075328 | 0.0075328 | 0.0075328 | 0.0 | 3.35 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.14 Other | | 0.02198 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1387627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387627 -389.44184 -389.44184 -2.6068946 14.297856 44.167429 -66.285968 -389.44184 0 1387700 -389.44188 -389.44188 0.33315695 -0.024348489 2.2956904 -1.2718711 -389.44188 0 1387800 -389.44188 -389.44188 0.17442113 0.19750048 0.068721795 0.25704112 -389.44188 0 1387900 -389.44188 -389.44188 -0.052375023 -0.042938995 -0.039218038 -0.074968035 -389.44188 0 1388000 -389.44188 -389.44188 1.7857332e-05 0.0018928263 0.0011341828 -0.0029734371 -389.44188 0 1388100 -389.44188 -389.44188 0.00045070008 0.00048540172 0.00045523312 0.0004114654 -389.44188 0 1388200 -389.44188 -389.44188 1.2530365e-07 1.7102629e-07 1.1695126e-07 8.7933413e-08 -389.44188 0 1388300 -389.44188 -389.44188 9.261321e-09 1.3433632e-08 1.2485244e-08 1.8650868e-09 -389.44188 0 1388400 -389.44188 -389.44188 8.7812837e-09 3.7065977e-08 7.3881526e-09 -1.8110279e-08 -389.44188 0 1388461 -389.44188 -389.44188 -2.3692631e-09 -2.3931059e-09 -1.8804853e-09 -2.834198e-09 -389.44188 0 Loop time of 0.437911 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441837734 -389.441878753 -389.441878753 Force two-norm initial, final = 0.0981718 6.45114e-12 Force max component initial, final = 0.0787082 3.36563e-12 Final line search alpha, max atom move = 1 3.36563e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37408 | 0.37408 | 0.37408 | 0.0 | 85.42 Neigh | 0.0049312 | 0.0049312 | 0.0049312 | 0.0 | 1.13 Comm | 0.014315 | 0.014315 | 0.014315 | 0.0 | 3.27 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.14 Other | | 0.0439 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1388461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388461 -389.41037 -389.41037 67.3857 66.836393 15.967336 119.35337 -389.41037 0 1388500 -389.41128 -389.41128 1.410982 2.4627898 0.61761343 1.1525429 -389.41128 0 1388600 -389.41129 -389.41129 -0.55370709 -0.41695876 -0.39890425 -0.84525826 -389.41129 0 1388700 -389.41129 -389.41129 0.0016491107 0.0021961826 0.0039977162 -0.0012465667 -389.41129 0 1388741 -389.41129 -389.41129 -4.2668252e-05 0.0010676733 -7.374709e-05 -0.001121931 -389.41129 0 Loop time of 0.156154 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410370273 -389.41129084 -389.41129084 Force two-norm initial, final = 0.207163 1.95971e-06 Force max component initial, final = 0.141719 1.33218e-06 Final line search alpha, max atom move = 1 1.33218e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12648 | 0.12648 | 0.12648 | 0.0 | 80.99 Neigh | 0.0092022 | 0.0092022 | 0.0092022 | 0.0 | 5.89 Comm | 0.005415 | 0.005415 | 0.005415 | 0.0 | 3.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.12 Other | | 0.01484 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1388741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388741 -389.34632 -389.34632 213.59155 173.30555 67.625732 399.84338 -389.34632 0 1388800 -389.3493 -389.3493 -11.712277 -6.9753409 -13.229606 -14.931884 -389.3493 0 1388900 -389.34933 -389.34933 0.82747939 0.14510492 0.67859839 1.6587348 -389.34933 0 1389000 -389.34933 -389.34933 -0.037499047 -0.032664408 -0.027420627 -0.052412106 -389.34933 0 1389100 -389.34933 -389.34933 0.00048874352 0.0007038147 0.00083185861 -6.9442743e-05 -389.34933 0 1389200 -389.34933 -389.34933 8.8206974e-05 8.739231e-05 8.5308521e-05 9.1920093e-05 -389.34933 0 1389300 -389.34933 -389.34933 -1.4578982e-09 -1.1691755e-08 -1.1123065e-08 1.8441125e-08 -389.34933 0 1389400 -389.34933 -389.34933 2.4084628e-09 -1.3352667e-08 1.2499091e-08 8.0789641e-09 -389.34933 0 1389401 -389.34933 -389.34933 -1.4151439e-08 -1.4825439e-08 -1.7126837e-08 -1.0502042e-08 -389.34933 0 Loop time of 0.361378 on 1 procs for 660 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 = -389.346319851 -389.349327045 -389.349327045 Force two-norm initial, final = 0.567749 3.08459e-11 Force max component initial, final = 0.474804 2.03426e-11 Final line search alpha, max atom move = 1 2.03426e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29999 | 0.29999 | 0.29999 | 0.0 | 83.01 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 3.64 Comm | 0.012176 | 0.012176 | 0.012176 | 0.0 | 3.37 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.12 Other | | 0.03554 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 48 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 : 1389401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389401 -389.25769 -389.25769 245.5319 127.11173 54.632537 554.85142 -389.25769 0 1389500 -389.26235 -389.26235 -3.9739032 -2.4497416 -5.9109717 -3.5609963 -389.26235 0 1389600 -389.26237 -389.26237 -0.33082441 -0.15680273 -0.51013953 -0.32553098 -389.26237 0 1389700 -389.26237 -389.26237 0.0049506847 0.00137377 0.001268584 0.0122097 -389.26237 0 1389800 -389.26237 -389.26237 -0.0011909136 -0.001581709 -0.0017441562 -0.0002468756 -389.26237 0 1389900 -389.26237 -389.26237 4.4340121e-05 -0.00075072254 -0.00054570735 0.0014294503 -389.26237 0 1389943 -389.26237 -389.26237 -8.3747828e-05 -5.8656977e-05 -9.2535235e-05 -0.00010005127 -389.26237 0 Loop time of 0.302178 on 1 procs for 542 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 = -389.25768937 -389.262367037 -389.262367037 Force two-norm initial, final = 0.729448 1.95556e-07 Force max component initial, final = 0.65903 1.18827e-07 Final line search alpha, max atom move = 1 1.18827e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24443 | 0.24443 | 0.24443 | 0.0 | 80.89 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 5.83 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 3.49 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.13 Other | | 0.02911 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 62 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 : 1389943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389943 -389.15574 -389.15574 229.44506 34.375437 19.050971 634.90876 -389.15574 0 1390000 -389.16113 -389.16113 -6.5291272 -6.1041388 -7.7056899 -5.777553 -389.16113 0 1390100 -389.16132 -389.16132 -0.29847914 -2.5183794 1.2308226 0.39211935 -389.16132 0 1390200 -389.16132 -389.16132 -0.99350078 -1.1846371 -1.0695132 -0.72635203 -389.16132 0 1390300 -389.16132 -389.16132 0.10078369 -0.77268597 -4.1915863 5.2666234 -389.16132 0 1390400 -389.16132 -389.16132 -0.05251158 0.048913759 -0.11450232 -0.09194618 -389.16132 0 1390500 -389.16132 -389.16132 -0.0096725922 -0.011764453 -0.0092716128 -0.0079817111 -389.16132 0 1390600 -389.16132 -389.16132 -0.00019090631 -0.00039349893 -0.0016978215 0.0015186015 -389.16132 0 1390700 -389.16132 -389.16132 -0.00066003487 -0.00066903099 -0.00067837352 -0.00063270009 -389.16132 0 1390800 -389.16132 -389.16132 3.0193045e-08 2.0736469e-07 1.4562754e-07 -2.6241309e-07 -389.16132 0 1390900 -389.16132 -389.16132 7.5339063e-08 5.6526619e-08 7.4352393e-08 9.5138176e-08 -389.16132 0 1390983 -389.16132 -389.16132 -6.8618565e-09 -7.7760963e-09 -6.6536188e-09 -6.1558543e-09 -389.16132 0 Loop time of 0.574092 on 1 procs for 1040 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155740307 -389.161318812 -389.161318812 Force two-norm initial, final = 0.806608 1.46697e-11 Force max component initial, final = 0.75435 9.24337e-12 Final line search alpha, max atom move = 1 9.24337e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46336 | 0.46336 | 0.46336 | 0.0 | 80.71 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 5.86 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 3.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.05602 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390983 -389.05024 -389.05024 270.99315 59.395248 57.068757 696.51543 -389.05024 0 1391000 -389.0558 -389.0558 -145.23009 -256.69027 -199.37794 20.37792 -389.0558 0 1391100 -389.0565 -389.0565 4.5628124 26.839428 -12.276876 -0.87411497 -389.0565 0 1391200 -389.05651 -389.05651 -0.53430506 -0.61803951 -0.51241938 -0.47245629 -389.05651 0 1391300 -389.05651 -389.05651 0.05879206 -0.21901369 0.047170697 0.34821917 -389.05651 0 1391335 -389.05651 -389.05651 -0.045443973 -0.0081898648 -0.13102784 0.0028857821 -389.05651 0 Loop time of 0.214363 on 1 procs for 352 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 = -389.050241312 -389.056509111 -389.056509111 Force two-norm initial, final = 0.881194 0.000173213 Force max component initial, final = 0.827813 0.000155803 Final line search alpha, max atom move = 1 0.000155803 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15783 | 0.15783 | 0.15783 | 0.0 | 73.63 Neigh | 0.028646 | 0.028646 | 0.028646 | 0.0 | 13.36 Comm | 0.0082669 | 0.0082669 | 0.0082669 | 0.0 | 3.86 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.13 Other | | 0.0193 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 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 : 1391335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391335 -388.95093 -388.95093 345.44179 179.85172 106.91698 749.55665 -388.95093 0 1391400 -388.95795 -388.95795 -10.370389 -8.0730351 -13.080183 -9.9579492 -388.95795 0 1391500 -388.95817 -388.95817 -0.98577678 -0.42704022 -1.4356568 -1.0946334 -388.95817 0 1391600 -388.95817 -388.95817 0.14798197 0.22948964 0.093356308 0.12109997 -388.95817 0 1391700 -388.95817 -388.95817 -0.3370646 -0.25068504 -0.52772063 -0.23278812 -388.95817 0 1391800 -388.95817 -388.95817 0.7213043 0.55726318 0.87332088 0.73332883 -388.95817 0 1391900 -388.95817 -388.95817 0.20890088 0.27088126 0.256794 0.099027359 -388.95817 0 1392000 -388.95817 -388.95817 0.17173897 0.12988474 0.067889477 0.31744268 -388.95817 0 1392100 -388.95817 -388.95817 -0.041561984 -0.028402495 -0.050150507 -0.04613295 -388.95817 0 1392200 -388.95817 -388.95817 -9.4855729e-05 -0.0011443977 -2.2709761e-05 0.00088254029 -388.95817 0 1392300 -388.95817 -388.95817 -0.00019839001 -0.00022231481 -0.00019173919 -0.00018111603 -388.95817 0 1392338 -388.95817 -388.95817 -8.129459e-05 -4.5688696e-05 -0.00015637733 -4.1817746e-05 -388.95817 0 Loop time of 0.539683 on 1 procs for 1003 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 = -388.950931649 -388.95817398 -388.95817398 Force two-norm initial, final = 0.968065 2.11674e-07 Force max component initial, final = 0.891234 1.86069e-07 Final line search alpha, max atom move = 1 1.86069e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44415 | 0.44415 | 0.44415 | 0.0 | 82.30 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 4.30 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.14 Other | | 0.05301 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 82 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 : 1392338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392338 -389.01152 -389.01152 -179.84504 -48.610323 -93.735331 -397.18948 -389.01152 0 1392400 -389.01374 -389.01374 -27.084156 -19.131604 -37.840603 -24.280263 -389.01374 0 1392500 -389.01384 -389.01384 3.5766138 3.5525999 3.2405965 3.936645 -389.01384 0 1392600 -389.01384 -389.01384 -0.11893313 -0.14310121 -0.12043716 -0.093261002 -389.01384 0 1392700 -389.01384 -389.01384 -0.00028724195 -0.0019689353 0.0032145042 -0.0021072948 -389.01384 0 1392800 -389.01384 -389.01384 -0.0012101321 -0.0067371929 0.0030380617 6.8734775e-05 -389.01384 0 1392900 -389.01384 -389.01384 -0.00030362144 -0.00034236769 -0.00029139289 -0.00027710375 -389.01384 0 1393000 -389.01384 -389.01384 -9.2159769e-05 -8.8537933e-05 -9.8193904e-05 -8.9747469e-05 -389.01384 0 1393100 -389.01384 -389.01384 -3.099815e-07 -2.7320947e-07 -4.017713e-07 -2.5496374e-07 -389.01384 0 1393200 -389.01384 -389.01384 4.6518135e-09 -7.022046e-09 1.1095224e-08 9.882263e-09 -389.01384 0 1393226 -389.01384 -389.01384 -4.2795e-09 -5.1695957e-09 -3.3989853e-09 -4.2699191e-09 -389.01384 0 Loop time of 0.482077 on 1 procs for 888 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 = -389.011520718 -389.013838689 -389.013838689 Force two-norm initial, final = 0.508655 1.05715e-11 Force max component initial, final = 0.472557 6.1478e-12 Final line search alpha, max atom move = 1 6.1478e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 81.82 Neigh | 0.02317 | 0.02317 | 0.02317 | 0.0 | 4.81 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 3.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.04705 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1393226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393226 -388.92427 -388.92427 385.73745 271.60646 161.35042 724.25547 -388.92427 0 1393300 -388.93111 -388.93111 -4.4120183 5.3567777 1.4317078 -20.02454 -388.93111 0 1393400 -388.93125 -388.93125 -2.6937259 -3.0932301 -3.9168577 -1.0710899 -388.93125 0 1393500 -388.93126 -388.93126 -0.38949434 -1.0015569 -1.0142778 0.84735161 -388.93126 0 1393600 -388.93126 -388.93126 0.48751709 0.64517995 0.41806507 0.39930624 -388.93126 0 1393700 -388.93126 -388.93126 -0.015629247 0.15057623 -0.19569198 -0.0017719884 -388.93126 0 1393800 -388.93126 -388.93126 7.8382927e-06 -0.0024530033 0.003363073 -0.00088655482 -388.93126 0 1393900 -388.93126 -388.93126 -3.4834399e-06 4.6480178e-05 -7.4066321e-05 1.7135823e-05 -388.93126 0 1394000 -388.93126 -388.93126 3.5927351e-06 6.355129e-06 3.3196998e-06 1.1033765e-06 -388.93126 0 1394100 -388.93126 -388.93126 7.928503e-08 6.9249027e-08 8.4394794e-08 8.4211268e-08 -388.93126 0 1394165 -388.93126 -388.93126 -8.4589227e-09 -7.8531168e-09 -4.9705508e-09 -1.25531e-08 -388.93126 0 Loop time of 0.524326 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924265378 -388.931263935 -388.931263935 Force two-norm initial, final = 0.975931 2.79408e-11 Force max component initial, final = 0.86137 1.49292e-11 Final line search alpha, max atom move = 1 1.49292e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41693 | 0.41693 | 0.41693 | 0.0 | 79.52 Neigh | 0.038322 | 0.038322 | 0.038322 | 0.0 | 7.31 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.53 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.0498 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14342 ave 14342 max 14342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14342 Ave neighs/atom = 123.638 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394165 -388.86162 -388.86162 288.0844 136.07045 119.5442 608.63855 -388.86162 0 1394200 -388.86611 -388.86611 -6.2032348 -40.935885 -50.692386 73.018567 -388.86611 0 1394300 -388.86694 -388.86694 6.2189756 11.078812 8.7111142 -1.1329993 -388.86694 0 1394400 -388.86697 -388.86697 -1.2321638 -1.3807263 -1.236909 -1.0788563 -388.86697 0 1394500 -388.86697 -388.86697 0.089620846 -0.29042916 -0.009115714 0.56840741 -388.86697 0 1394600 -388.86697 -388.86697 0.34698515 0.52154591 0.22852909 0.29088046 -388.86697 0 1394700 -388.86697 -388.86697 0.24727587 0.34065106 0.30742638 0.093750162 -388.86697 0 1394800 -388.86697 -388.86697 0.08986603 0.053589503 0.11115253 0.10485606 -388.86697 0 1394900 -388.86697 -388.86697 -0.010624277 -0.097681442 -0.0044443831 0.070252995 -388.86697 0 1395000 -388.86697 -388.86697 0.0036472282 -0.026194598 0.0080852764 0.029051006 -388.86697 0 1395100 -388.86697 -388.86697 0.023669463 0.022941516 0.023918592 0.02414828 -388.86697 0 1395130 -388.86697 -388.86697 -0.012279394 -0.010622486 -0.013662018 -0.012553677 -388.86697 0 Loop time of 0.536462 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861617265 -388.866970683 -388.866970683 Force two-norm initial, final = 0.783521 2.59984e-05 Force max component initial, final = 0.72439 1.62732e-05 Final line search alpha, max atom move = 1 1.62732e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42765 | 0.42765 | 0.42765 | 0.0 | 79.72 Neigh | 0.037191 | 0.037191 | 0.037191 | 0.0 | 6.93 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 3.56 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.13 Other | | 0.05175 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14258 Ave neighs/atom = 122.914 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395130 -388.81312 -388.81312 226.19139 90.202147 89.929104 498.44292 -388.81312 0 1395200 -388.81638 -388.81638 -2.8632973 -6.9106794 0.85196408 -2.5311765 -388.81638 0 1395300 -388.8165 -388.8165 0.5932905 0.32387861 0.97775366 0.47823923 -388.8165 0 1395400 -388.8165 -388.8165 -0.37076198 -0.18691313 -0.47683783 -0.44853497 -388.8165 0 1395500 -388.8165 -388.8165 -1.0744759 -1.2688485 -0.95349028 -1.0010888 -388.8165 0 1395600 -388.8165 -388.8165 0.040455192 0.048052628 0.040343492 0.032969455 -388.8165 0 1395700 -388.8165 -388.8165 0.00093455015 -0.0094680511 0.0014400661 0.010831635 -388.8165 0 1395800 -388.8165 -388.8165 -0.00031779883 0.00031548582 -0.00063675416 -0.00063212816 -388.8165 0 1395900 -388.8165 -388.8165 -1.1509148e-06 -1.2900973e-06 -1.9379795e-06 -2.2466782e-07 -388.8165 0 1396000 -388.8165 -388.8165 -7.294085e-07 -1.7123063e-06 3.3338041e-07 -8.0929958e-07 -388.8165 0 1396100 -388.8165 -388.8165 -1.01404e-08 -1.9560057e-08 1.0427943e-08 -2.1289086e-08 -388.8165 0 1396200 -388.8165 -388.8165 6.0276388e-09 1.4260369e-08 1.8553141e-09 1.9672332e-09 -388.8165 0 1396226 -388.8165 -388.8165 6.1216449e-09 8.0825711e-09 9.2398697e-09 1.0424938e-09 -388.8165 0 Loop time of 0.57128 on 1 procs for 1096 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.813124466 -388.816497499 -388.816497499 Force two-norm initial, final = 0.632965 1.48625e-11 Force max component initial, final = 0.593623 1.10106e-11 Final line search alpha, max atom move = 1 1.10106e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48162 | 0.48162 | 0.48162 | 0.0 | 84.31 Neigh | 0.011762 | 0.011762 | 0.011762 | 0.0 | 2.06 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 3.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.14 Other | | 0.0578 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396226 -388.77695 -388.77695 164.81066 177.41682 48.022118 268.99304 -388.77695 0 1396300 -388.7786 -388.7786 -0.99503734 -2.5490791 0.14733712 -0.58337005 -388.7786 0 1396400 -388.77862 -388.77862 -0.72278109 0.70628511 -1.7764666 -1.0981617 -388.77862 0 1396500 -388.77862 -388.77862 -0.004260048 0.022763499 -0.03638186 0.00083821685 -388.77862 0 1396600 -388.77862 -388.77862 -0.009170846 0.0077600118 -0.0090784279 -0.026194122 -388.77862 0 1396700 -388.77862 -388.77862 -0.00012804966 -9.9524896e-06 -0.00014144164 -0.00023275484 -388.77862 0 1396725 -388.77862 -388.77862 0.00012485036 0.00012329764 0.00013657217 0.00011468127 -388.77862 0 Loop time of 0.273096 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.776945011 -388.778623874 -388.778623874 Force two-norm initial, final = 0.406193 2.68791e-07 Force max component initial, final = 0.320505 1.62804e-07 Final line search alpha, max atom move = 1 1.62804e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22098 | 0.22098 | 0.22098 | 0.0 | 80.92 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 5.75 Comm | 0.0094411 | 0.0094411 | 0.0094411 | 0.0 | 3.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.12 Other | | 0.02658 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 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 : 1396725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396725 -388.75573 -388.75573 176.95582 289.80919 42.789461 198.26882 -388.75573 0 1396800 -388.75683 -388.75683 14.928178 14.015665 20.520214 10.248656 -388.75683 0 1396900 -388.75686 -388.75686 -0.80173986 -0.56595716 -2.076395 0.23713262 -388.75686 0 1397000 -388.75687 -388.75687 0.1939417 0.13656282 -0.072705993 0.51796826 -388.75687 0 1397100 -388.75687 -388.75687 -0.025266353 -0.091535482 0.047484441 -0.031748016 -388.75687 0 1397200 -388.75687 -388.75687 -0.0015696567 -0.016304751 -0.0030967586 0.014692539 -388.75687 0 1397300 -388.75687 -388.75687 -0.00059241292 -0.00075767954 -0.00011724268 -0.00090231652 -388.75687 0 1397320 -388.75687 -388.75687 -0.00097626576 -0.00090980747 -0.0015240598 -0.00049493 -388.75687 0 Loop time of 0.319585 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 = -388.755726293 -388.756865142 -388.756865142 Force two-norm initial, final = 0.431043 4.35365e-06 Force max component initial, final = 0.345429 1.81755e-06 Final line search alpha, max atom move = 1 1.81755e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26262 | 0.26262 | 0.26262 | 0.0 | 82.17 Neigh | 0.013507 | 0.013507 | 0.013507 | 0.0 | 4.23 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.46 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.14 Other | | 0.03189 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 47 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397320 -388.74973 -388.74973 27.493086 62.380182 10.099961 9.999115 -388.74973 0 1397400 -388.74979 -388.74979 -1.5566523 -1.03046 -0.96673205 -2.6727648 -388.74979 0 1397500 -388.74979 -388.74979 -0.067269675 0.051602481 -0.13804164 -0.11536987 -388.74979 0 1397600 -388.74979 -388.74979 -0.29193158 -0.32139463 -0.3611799 -0.1932202 -388.74979 0 1397700 -388.74979 -388.74979 -0.49209824 -0.57707995 -0.21502323 -0.68419153 -388.74979 0 1397800 -388.74979 -388.74979 -0.023487059 -0.019563592 -0.025663663 -0.025233923 -388.74979 0 1397900 -388.74979 -388.74979 -0.0087231206 -0.0075908507 0.0013101938 -0.019888705 -388.74979 0 1398000 -388.74979 -388.74979 -0.00057487388 -0.00064190707 -0.0005073075 -0.00057540708 -388.74979 0 1398100 -388.74979 -388.74979 3.6023089e-08 -5.9153742e-08 -4.652255e-07 6.3244851e-07 -388.74979 0 1398200 -388.74979 -388.74979 -1.0905978e-07 1.9777202e-08 -7.7853945e-08 -2.6910259e-07 -388.74979 0 1398300 -388.74979 -388.74979 8.8593928e-09 -5.4034298e-09 2.4087159e-08 7.8944491e-09 -388.74979 0 1398325 -388.74979 -388.74979 1.9189002e-08 1.2513576e-08 2.1850845e-08 2.3202584e-08 -388.74979 0 Loop time of 0.516763 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.74973086 -388.749788758 -388.749788758 Force two-norm initial, final = 0.0801987 4.11095e-11 Force max component initial, final = 0.0743805 2.76676e-11 Final line search alpha, max atom move = 1 2.76676e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44269 | 0.44269 | 0.44269 | 0.0 | 85.67 Neigh | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.44 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.14 Other | | 0.05374 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398325 -388.75192 -388.75192 -48.436316 -9.2683831 -36.941973 -99.098593 -388.75192 0 1398400 -388.75203 -388.75203 -1.0074516 -8.1947278 -3.6151071 8.7874802 -388.75203 0 1398500 -388.75204 -388.75204 -0.1277375 -0.040762702 -0.83974001 0.49729022 -388.75204 0 1398600 -388.75204 -388.75204 -0.034498474 -0.014510131 -0.042331291 -0.046653999 -388.75204 0 1398700 -388.75204 -388.75204 0.24378117 0.084808696 0.35269473 0.29384009 -388.75204 0 1398800 -388.75204 -388.75204 0.00026543213 -0.00032219837 0.0077961078 -0.0066776131 -388.75204 0 1398838 -388.75204 -388.75204 0.01065638 0.010807562 0.012009645 0.0091519342 -388.75204 0 Loop time of 0.285106 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.751922515 -388.752035533 -388.752035533 Force two-norm initial, final = 0.127966 2.21634e-05 Force max component initial, final = 0.11817 1.43192e-05 Final line search alpha, max atom move = 1 1.43192e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23685 | 0.23685 | 0.23685 | 0.0 | 83.07 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 3.62 Comm | 0.0096385 | 0.0096385 | 0.0096385 | 0.0 | 3.38 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.13 Other | | 0.02786 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1398838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398838 -388.76631 -388.76631 -209.19425 -281.82924 -79.980324 -265.77319 -388.76631 0 1398900 -388.76752 -388.76752 -37.355757 -54.405197 -23.443982 -34.218093 -388.76752 0 1399000 -388.76758 -388.76758 -5.496902 -8.1659023 -4.8757565 -3.4490474 -388.76758 0 1399100 -388.76759 -388.76759 -0.12633022 -0.15825585 -0.14277452 -0.077960291 -388.76759 0 1399200 -388.76759 -388.76759 0.049839159 -0.0060787721 -0.0087446636 0.16434091 -388.76759 0 1399300 -388.76759 -388.76759 -0.15914091 -0.046148783 -0.18325287 -0.24802109 -388.76759 0 1399400 -388.76759 -388.76759 -1.9119025e-05 -0.00036676136 1.1359887e-05 0.00029804439 -388.76759 0 1399500 -388.76759 -388.76759 0.0001147482 0.00013056942 7.3922456e-05 0.00013975272 -388.76759 0 1399557 -388.76759 -388.76759 -2.9312921e-08 -6.2364006e-07 6.351371e-07 -9.9435805e-08 -388.76759 0 Loop time of 0.390191 on 1 procs for 719 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 = -388.766308045 -388.767586787 -388.767586787 Force two-norm initial, final = 0.47856 3.54785e-09 Force max component initial, final = 0.336029 7.56859e-10 Final line search alpha, max atom move = 1 7.56859e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32782 | 0.32782 | 0.32782 | 0.0 | 84.01 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 2.80 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 3.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.14 Other | | 0.03802 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 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 : 1399557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399557 -388.79901 -388.79901 -215.62213 -226.65228 -84.75979 -335.45434 -388.79901 0 1399600 -388.80087 -388.80087 8.7146505 17.265765 12.988562 -4.1103751 -388.80087 0 1399700 -388.80099 -388.80099 -0.4291361 -0.18898052 -0.48158273 -0.61684506 -388.80099 0 1399800 -388.80099 -388.80099 0.0046952451 -0.16607944 0.12363228 0.05653289 -388.80099 0 1399900 -388.80099 -388.80099 0.0073558558 0.0095960063 0.0055772747 0.0068942864 -388.80099 0 1400000 -388.80099 -388.80099 -2.3716672e-07 -2.3731215e-06 3.7594777e-05 -3.5933156e-05 -388.80099 0 1400100 -388.80099 -388.80099 -6.5826409e-08 7.1712212e-09 -5.8756146e-08 -1.458943e-07 -388.80099 0 1400200 -388.80099 -388.80099 1.3400869e-08 3.3406145e-08 -5.845288e-08 6.5249342e-08 -388.80099 0 1400216 -388.80099 -388.80099 6.7721629e-09 9.6689909e-09 3.1753619e-09 7.4721359e-09 -388.80099 0 Loop time of 0.36878 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 = -388.799009785 -388.800992911 -388.800992911 Force two-norm initial, final = 0.506639 2.28112e-11 Force max component initial, final = 0.399802 1.15211e-11 Final line search alpha, max atom move = 1 1.15211e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30092 | 0.30092 | 0.30092 | 0.0 | 81.60 Neigh | 0.019928 | 0.019928 | 0.019928 | 0.0 | 5.40 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.39 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.14 Other | | 0.03487 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 1400216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400216 -388.84617 -388.84617 -178.10609 -102.25715 -83.421411 -348.63972 -388.84617 0 1400300 -388.84825 -388.84825 -2.4286223 10.273476 -14.269277 -3.2900663 -388.84825 0 1400400 -388.84826 -388.84826 0.087949447 0.10930352 -0.091829889 0.24637471 -388.84826 0 1400500 -388.84826 -388.84826 -0.36996599 -0.43080674 -0.31420613 -0.36488509 -388.84826 0 1400600 -388.84826 -388.84826 0.0086492069 0.0093283507 0.0089283978 0.0076908723 -388.84826 0 1400700 -388.84826 -388.84826 1.2518007e-05 -9.3634362e-05 7.5322982e-05 5.5865401e-05 -388.84826 0 1400761 -388.84826 -388.84826 -5.7424431e-05 -5.5977122e-05 -6.4812734e-05 -5.1483437e-05 -388.84826 0 Loop time of 0.309128 on 1 procs for 545 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 = -388.846166168 -388.848261506 -388.848261506 Force two-norm initial, final = 0.463748 1.25412e-07 Force max component initial, final = 0.41535 7.71846e-08 Final line search alpha, max atom move = 1 7.71846e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25018 | 0.25018 | 0.25018 | 0.0 | 80.93 Neigh | 0.018945 | 0.018945 | 0.018945 | 0.0 | 6.13 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 3.41 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.14 Other | | 0.029 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1400761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400761 -388.90295 -388.90295 -189.25365 -82.065233 -92.625682 -393.07005 -388.90295 0 1400800 -388.90546 -388.90546 -20.232616 -11.503147 -19.091115 -30.103588 -388.90546 0 1400900 -388.90562 -388.90562 2.001399 3.7015041 1.8452175 0.45747543 -388.90562 0 1401000 -388.90562 -388.90562 -1.1783299 -1.2855362 -2.1792625 -0.070191074 -388.90562 0 1401100 -388.90562 -388.90562 -0.10553162 -0.15534481 -0.42605113 0.26480107 -388.90562 0 1401200 -388.90562 -388.90562 0.2964962 0.3061652 0.29391361 0.28940978 -388.90562 0 1401300 -388.90562 -388.90562 -0.031362543 -0.18225581 0.031291077 0.056877106 -388.90562 0 1401400 -388.90562 -388.90562 -0.012165549 0.027973888 -0.087126953 0.022656418 -388.90562 0 1401500 -388.90562 -388.90562 -0.0032300569 -0.0022659028 -0.0043302452 -0.0030940228 -388.90562 0 1401600 -388.90562 -388.90562 -6.5821041e-06 3.3788407e-05 -8.0267935e-05 2.6733217e-05 -388.90562 0 1401700 -388.90562 -388.90562 -1.8679255e-06 6.6280655e-06 -3.0797857e-09 -1.2228762e-05 -388.90562 0 1401742 -388.90562 -388.90562 -6.292248e-07 -8.439529e-07 -5.0172995e-07 -5.4199156e-07 -388.90562 0 Loop time of 0.546596 on 1 procs for 981 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 = -388.902954339 -388.905619757 -388.905619757 Force two-norm initial, final = 0.515639 1.35068e-09 Force max component initial, final = 0.468132 1.00478e-09 Final line search alpha, max atom move = 1 1.00478e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44834 | 0.44834 | 0.44834 | 0.0 | 82.02 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 4.98 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 3.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.05192 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 96 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 : 1401742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401742 -388.96995 -388.96995 -300.11771 -265.05328 -133.45429 -501.84556 -388.96995 0 1401800 -388.97416 -388.97416 3.542029 28.49534 -7.2900274 -10.579225 -388.97416 0 1401900 -388.97426 -388.97426 -0.045923414 2.2759483 0.67412012 -3.0878386 -388.97426 0 1402000 -388.97427 -388.97427 -0.46562082 -0.46490313 -0.37291376 -0.55904557 -388.97427 0 1402100 -388.97427 -388.97427 0.061492817 0.039532224 0.17189348 -0.02694725 -388.97427 0 1402200 -388.97427 -388.97427 0.025513556 0.083548848 -0.0005849912 -0.0064231885 -388.97427 0 1402300 -388.97427 -388.97427 0.00031264482 0.00045675006 0.00028496797 0.00019621644 -388.97427 0 1402400 -388.97427 -388.97427 3.3094306e-06 -9.1485628e-06 4.7757457e-06 1.4301109e-05 -388.97427 0 1402468 -388.97427 -388.97427 4.1186129e-07 1.2948264e-06 2.4108313e-07 -3.0032568e-07 -388.97427 0 Loop time of 0.409137 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969952341 -388.974270599 -388.974270599 Force two-norm initial, final = 0.723507 5.29873e-09 Force max component initial, final = 0.597485 1.54113e-09 Final line search alpha, max atom move = 1 1.54113e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33256 | 0.33256 | 0.33256 | 0.0 | 81.28 Neigh | 0.023498 | 0.023498 | 0.023498 | 0.0 | 5.74 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.13 Other | | 0.03859 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1402468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402468 -389.05141 -389.05141 -284.97921 -220.04766 -115.79192 -519.09806 -389.05141 0 1402500 -389.05581 -389.05581 38.266954 53.525086 22.998001 38.277774 -389.05581 0 1402600 -389.05622 -389.05622 -0.11634005 -0.36368776 0.38253054 -0.36786292 -389.05622 0 1402700 -389.05623 -389.05623 0.42201804 -1.0386497 2.2479187 0.056785077 -389.05623 0 1402800 -389.05623 -389.05623 -0.0027015564 0.101504 -0.45648823 0.34687956 -389.05623 0 1402900 -389.05623 -389.05623 -0.00051880263 -0.0018556723 0.00042369941 -0.00012443504 -389.05623 0 1403000 -389.05623 -389.05623 -3.4098795e-05 -0.00050198722 0.00042651589 -2.6825059e-05 -389.05623 0 1403057 -389.05623 -389.05623 3.1349224e-05 3.2405015e-05 1.0539646e-05 5.1103011e-05 -389.05623 0 Loop time of 0.362538 on 1 procs for 589 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 = -389.051412451 -389.056231255 -389.056231255 Force two-norm initial, final = 0.719726 7.42675e-08 Force max component initial, final = 0.617723 6.08107e-08 Final line search alpha, max atom move = 1 6.08107e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27083 | 0.27083 | 0.27083 | 0.0 | 74.71 Neigh | 0.02743 | 0.02743 | 0.02743 | 0.0 | 7.57 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 3.31 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.11 Other | | 0.05178 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1403057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403057 -389.14326 -389.14326 -336.58359 -162.21499 -77.625484 -769.91028 -389.14326 0 1403100 -389.15007 -389.15007 -22.126817 -14.924847 -30.36694 -21.088665 -389.15007 0 1403200 -389.15064 -389.15064 8.9308615 13.274838 -0.97631934 14.494066 -389.15064 0 1403300 -389.15067 -389.15067 -0.40428356 -4.2378764 0.046744895 2.9782808 -389.15067 0 1403400 -389.15067 -389.15067 0.023261137 -0.11575189 0.1241417 0.061393599 -389.15067 0 1403500 -389.15067 -389.15067 -0.00051540688 -0.016046341 -0.0035984596 0.01809858 -389.15067 0 1403600 -389.15067 -389.15067 -0.0035997943 0.0014485235 -0.0056305036 -0.0066174029 -389.15067 0 1403700 -389.15067 -389.15067 -4.0644148e-05 -3.8210349e-05 6.7599957e-05 -0.00015132205 -389.15067 0 1403800 -389.15067 -389.15067 0.00052414242 0.00081165327 0.00087487807 -0.00011410407 -389.15067 0 1403900 -389.15067 -389.15067 -3.6364813e-09 -1.3710808e-08 4.4217261e-09 -1.6203621e-09 -389.15067 0 1404000 -389.15067 -389.15067 2.2442448e-09 -3.8469385e-09 1.4123222e-09 9.1673507e-09 -389.15067 0 1404014 -389.15067 -389.15067 7.3098217e-09 5.9044686e-09 2.9265569e-09 1.3098439e-08 -389.15067 0 Loop time of 0.539275 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143255354 -389.150669335 -389.150669335 Force two-norm initial, final = 0.971471 2.14837e-11 Force max component initial, final = 0.915714 1.55825e-11 Final line search alpha, max atom move = 1 1.55825e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44058 | 0.44058 | 0.44058 | 0.0 | 81.70 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 5.19 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 3.40 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.14 Other | | 0.05148 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404014 -389.24308 -389.24308 -267.35733 -72.959305 -47.349017 -681.76365 -389.24308 0 1404100 -389.24904 -389.24904 21.562544 37.330237 6.0630927 21.294302 -389.24904 0 1404200 -389.24912 -389.24912 -0.45551192 -0.50900753 -0.1991523 -0.65837592 -389.24912 0 1404300 -389.24912 -389.24912 0.33809897 0.40778004 0.33274262 0.27377424 -389.24912 0 1404400 -389.24912 -389.24912 -0.41586169 -0.93875072 -0.19045714 -0.1183772 -389.24912 0 1404500 -389.24912 -389.24912 -0.039055309 -0.029517242 -0.030590902 -0.057057782 -389.24912 0 1404600 -389.24912 -389.24912 -0.0076353144 0.020263253 0.016545137 -0.059714333 -389.24912 0 1404700 -389.24912 -389.24912 -0.0037018135 -0.003286442 -0.003668237 -0.0041507614 -389.24912 0 1404800 -389.24912 -389.24912 -2.5000555e-07 4.999095e-06 3.7539944e-07 -6.1245111e-06 -389.24912 0 1404900 -389.24912 -389.24912 -1.2780911e-09 2.8684293e-09 -4.0932539e-09 -2.6094488e-09 -389.24912 0 1404957 -389.24912 -389.24912 -9.4680582e-09 1.3988722e-08 -3.062659e-08 -1.1766306e-08 -389.24912 0 Loop time of 0.543857 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243084925 -389.249118619 -389.249118619 Force two-norm initial, final = 0.852473 4.31867e-11 Force max component initial, final = 0.810384 3.6385e-11 Final line search alpha, max atom move = 1 3.6385e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4395 | 0.4395 | 0.4395 | 0.0 | 80.81 Neigh | 0.034321 | 0.034321 | 0.034321 | 0.0 | 6.31 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.42 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.13 Other | | 0.05068 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404957 -389.33579 -389.33579 -203.54491 -48.0916 -17.104498 -545.43864 -389.33579 0 1405000 -389.33994 -389.33994 -126.34448 -171.11022 -174.35269 -33.570549 -389.33994 0 1405100 -389.34018 -389.34018 -4.8508286 -5.3463003 10.948032 -20.154218 -389.34018 0 1405200 -389.34019 -389.34019 -0.094413158 -0.038118008 -0.11864616 -0.12647531 -389.34019 0 1405300 -389.34019 -389.34019 -0.0069580126 0.0006347959 0.067319829 -0.088828662 -389.34019 0 1405400 -389.34019 -389.34019 0.0050954415 -0.0013902916 -0.0046379906 0.021314607 -389.34019 0 1405500 -389.34019 -389.34019 -0.012181409 -0.012342282 -0.0088437654 -0.015358179 -389.34019 0 1405600 -389.34019 -389.34019 6.9075222e-05 -0.00033480098 0.00036579286 0.00017623379 -389.34019 0 1405642 -389.34019 -389.34019 0.0027569575 0.0033619898 0.0030444663 0.0018644165 -389.34019 0 Loop time of 0.416438 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335789843 -389.340193833 -389.340193833 Force two-norm initial, final = 0.688323 5.85755e-06 Force max component initial, final = 0.648061 3.99276e-06 Final line search alpha, max atom move = 1 3.99276e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3198 | 0.3198 | 0.3198 | 0.0 | 76.79 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 10.70 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 3.56 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.0367 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 157 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405642 -389.40974 -389.40974 -193.78549 -111.64213 -66.652821 -403.06153 -389.40974 0 1405700 -389.41269 -389.41269 -3.6463895 -0.96606324 -4.492912 -5.4801932 -389.41269 0 1405800 -389.41275 -389.41275 -1.3582514 -1.7525298 -2.3804001 0.058175708 -389.41275 0 1405900 -389.41275 -389.41275 -1.4520239 -1.0010517 -1.2764914 -2.0785288 -389.41275 0 1406000 -389.41275 -389.41275 0.77854623 1.0609143 0.52847936 0.74624503 -389.41275 0 1406100 -389.41275 -389.41275 -0.12243732 -0.19822798 -0.14374335 -0.025340615 -389.41275 0 1406200 -389.41275 -389.41275 -0.00053299286 0.0020241091 -0.00064484266 -0.002978245 -389.41275 0 1406300 -389.41275 -389.41275 -1.7521286e-05 -3.8980882e-05 -4.4292678e-05 3.0709704e-05 -389.41275 0 1406400 -389.41275 -389.41275 8.1339728e-06 7.7906717e-06 8.7307017e-06 7.8805449e-06 -389.41275 0 1406500 -389.41275 -389.41275 1.7904921e-09 2.9929855e-09 5.5347767e-10 1.8250131e-09 -389.41275 0 1406600 -389.41275 -389.41275 -5.1948305e-10 2.4230279e-09 -1.6442537e-08 1.246106e-08 -389.41275 0 1406700 -389.41275 -389.41275 2.3293841e-09 1.5514166e-09 2.9443273e-09 2.4924084e-09 -389.41275 0 1406761 -389.41275 -389.41275 6.4539428e-10 -7.2442857e-10 -5.093598e-10 3.1699712e-09 -389.41275 0 Loop time of 0.619242 on 1 procs for 1119 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409744786 -389.412753067 -389.412753067 Force two-norm initial, final = 0.538689 4.08552e-12 Force max component initial, final = 0.478751 3.7656e-12 Final line search alpha, max atom move = 1 3.7656e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51867 | 0.51867 | 0.51867 | 0.0 | 83.76 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 3.29 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 3.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.0591 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1406761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406761 -389.45635 -389.45635 -97.209541 -49.34789 -51.932158 -190.34857 -389.45635 0 1406800 -389.45749 -389.45749 -8.4226688 2.2368249 -5.5737484 -21.931083 -389.45749 0 1406900 -389.45753 -389.45753 0.51800429 0.99405348 0.62442307 -0.06446368 -389.45753 0 1407000 -389.45753 -389.45753 0.33343499 -0.08091408 -0.19989214 1.2811112 -389.45753 0 1407100 -389.45753 -389.45753 0.096451402 0.23601638 -0.088185029 0.14152286 -389.45753 0 1407200 -389.45753 -389.45753 0.010306062 0.052372973 -0.0079414735 -0.013513313 -389.45753 0 1407300 -389.45753 -389.45753 0.0039095361 -0.0090844352 0.025202441 -0.0043893975 -389.45753 0 1407400 -389.45753 -389.45753 0.0011639366 0.0016322362 0.00046843614 0.0013911374 -389.45753 0 1407466 -389.45753 -389.45753 3.8895684e-07 -2.8804416e-05 -0.00013650835 0.00016647963 -389.45753 0 Loop time of 0.399246 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 = -389.456353074 -389.457530623 -389.457530623 Force two-norm initial, final = 0.271522 5.07087e-07 Force max component initial, final = 0.226033 1.97698e-07 Final line search alpha, max atom move = 1 1.97698e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33013 | 0.33013 | 0.33013 | 0.0 | 82.69 Neigh | 0.017351 | 0.017351 | 0.017351 | 0.0 | 4.35 Comm | 0.013326 | 0.013326 | 0.013326 | 0.0 | 3.34 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.13 Other | | 0.03785 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407466 -389.46948 -389.46948 9.947424 53.558737 2.8614982 -26.577963 -389.46948 0 1407500 -389.46951 -389.46951 1.2684578 1.4046196 1.1842384 1.2165153 -389.46951 0 1407600 -389.46951 -389.46951 0.0084213995 0.054751453 -0.038782359 0.0092951044 -389.46951 0 1407700 -389.46951 -389.46951 -0.0047271973 -0.0032388823 -0.0081314126 -0.002811297 -389.46951 0 1407800 -389.46951 -389.46951 -1.9358088e-05 -8.3832601e-05 0.00012612776 -0.00010036942 -389.46951 0 1407900 -389.46951 -389.46951 -8.6017665e-09 -2.2589194e-07 -2.7792322e-07 4.7800986e-07 -389.46951 0 1408000 -389.46951 -389.46951 -3.643793e-09 -1.7269855e-08 -5.2093178e-09 1.1547794e-08 -389.46951 0 1408050 -389.46951 -389.46951 -1.7415262e-09 4.1543788e-10 -4.7808399e-10 -5.1619325e-09 -389.46951 0 Loop time of 0.315418 on 1 procs for 584 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 = -389.469484897 -389.469509278 -389.469509278 Force two-norm initial, final = 0.0730484 6.94178e-12 Force max component initial, final = 0.0635899 6.12908e-12 Final line search alpha, max atom move = 1 6.12908e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27012 | 0.27012 | 0.27012 | 0.0 | 85.64 Neigh | 0.0040152 | 0.0040152 | 0.0040152 | 0.0 | 1.27 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 3.19 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.13 Other | | 0.03074 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1408050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408050 -389.44647 -389.44647 20.249385 63.191609 -30.415125 27.97167 -389.44647 0 1408100 -389.447 -389.447 -0.23841382 0.92516843 -0.024645128 -1.6157647 -389.447 0 1408140 -389.447 -389.447 0.045903313 0.085079607 0.046764853 0.0058654804 -389.447 0 Loop time of 0.0520949 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 = energy tolerance Energy initial, next-to-last, final = -389.446466277 -389.447000723 -389.447000723 Force two-norm initial, final = 0.133607 0.000142939 Force max component initial, final = 0.0750274 0.000101012 Final line search alpha, max atom move = 1 0.000101012 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042081 | 0.042081 | 0.042081 | 0.0 | 80.78 Neigh | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 6.52 Comm | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 3.34 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.13 Other | | 0.004803 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1408140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408140 -389.39337 -389.39337 125.92509 88.115886 7.013029 282.64637 -389.39337 0 1408200 -389.39534 -389.39534 -2.3596068 1.6995572 -2.8979527 -5.8804249 -389.39534 0 1408300 -389.39535 -389.39535 -0.095923477 -0.70218525 0.36358849 0.050826334 -389.39535 0 1408400 -389.39535 -389.39535 0.00038355218 0.00035237241 1.5103232e-05 0.00078318091 -389.39535 0 1408500 -389.39535 -389.39535 -0.00081570596 -0.0016577518 -0.0006260246 -0.0001633415 -389.39535 0 1408600 -389.39535 -389.39535 -0.00023068681 -0.00027443531 -0.00016664293 -0.0002509822 -389.39535 0 1408700 -389.39535 -389.39535 -7.4530987e-09 5.6306083e-06 -1.9230256e-06 -3.729942e-06 -389.39535 0 1408800 -389.39535 -389.39535 -6.8597926e-09 1.1604743e-06 -1.8755425e-06 6.9448883e-07 -389.39535 0 1408900 -389.39535 -389.39535 -5.1702892e-09 -1.8260992e-08 6.0661373e-09 -3.3160126e-09 -389.39535 0 1408944 -389.39535 -389.39535 1.4052063e-09 2.8390198e-09 2.0794218e-09 -7.0282275e-10 -389.39535 0 Loop time of 0.445006 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 = -389.393374362 -389.395350356 -389.395350356 Force two-norm initial, final = 0.393719 7.82939e-12 Force max component initial, final = 0.335594 3.37146e-12 Final line search alpha, max atom move = 1 3.37146e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 84.12 Neigh | 0.012153 | 0.012153 | 0.012153 | 0.0 | 2.73 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 3.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.13 Other | | 0.04327 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 1408944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408944 -389.31837 -389.31837 176.72782 52.936297 47.274817 429.97234 -389.31837 0 1409000 -389.32151 -389.32151 -2.395265 2.3571802 -5.8822977 -3.6606776 -389.32151 0 1409100 -389.32158 -389.32158 -0.30646819 -1.996732 4.4532218 -3.3758944 -389.32158 0 1409200 -389.32158 -389.32158 -0.38944069 -0.88348717 1.1721872 -1.4570221 -389.32158 0 1409300 -389.32158 -389.32158 0.5558916 0.50675454 0.59700862 0.56391164 -389.32158 0 1409400 -389.32158 -389.32158 -0.0043822307 0.0026564762 -0.015013314 -0.00078985437 -389.32158 0 1409500 -389.32158 -389.32158 -0.0019341386 0.0072800194 -0.0061444203 -0.006938015 -389.32158 0 1409600 -389.32158 -389.32158 -0.00090619524 -0.00044828228 -0.0014314626 -0.00083884083 -389.32158 0 1409700 -389.32158 -389.32158 7.481633e-07 7.0242911e-07 6.5619306e-07 8.8586772e-07 -389.32158 0 1409800 -389.32158 -389.32158 -5.361753e-09 -1.3000294e-08 3.375377e-11 -3.1187187e-09 -389.32158 0 1409805 -389.32158 -389.32158 5.7658396e-08 7.2757277e-08 8.9421974e-08 1.0795937e-08 -389.32158 0 Loop time of 0.481171 on 1 procs for 861 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 = -389.318371913 -389.321583001 -389.321583001 Force two-norm initial, final = 0.562006 1.37928e-10 Force max component initial, final = 0.510601 1.06216e-10 Final line search alpha, max atom move = 1 1.06216e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40253 | 0.40253 | 0.40253 | 0.0 | 83.66 Neigh | 0.015307 | 0.015307 | 0.015307 | 0.0 | 3.18 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 3.30 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.13 Other | | 0.04673 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1409805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409805 -389.23003 -389.23003 212.47025 34.592525 72.910248 529.90798 -389.23003 0 1409900 -389.23417 -389.23417 -7.768937 10.852576 -20.527241 -13.632147 -389.23417 0 1410000 -389.2342 -389.2342 2.350003 0.49962462 2.9555767 3.5948075 -389.2342 0 1410100 -389.2342 -389.2342 0.086831247 0.12724249 0.10128833 0.031962923 -389.2342 0 1410200 -389.2342 -389.2342 -0.0021960786 -0.00091216152 -0.006151026 0.00047495188 -389.2342 0 1410300 -389.2342 -389.2342 1.7559892e-05 -0.00033132174 -1.5885805e-05 0.00039988722 -389.2342 0 1410302 -389.2342 -389.2342 0.00013853005 -0.00029570036 0.00071487368 -3.5831701e-06 -389.2342 0 Loop time of 0.293553 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 = -389.230026603 -389.234195584 -389.234195584 Force two-norm initial, final = 0.681449 1.03164e-06 Force max component initial, final = 0.629428 8.49387e-07 Final line search alpha, max atom move = 1 8.49387e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23246 | 0.23246 | 0.23246 | 0.0 | 79.19 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 8.05 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 3.49 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.13 Other | | 0.02676 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 81 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 : 1410302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410302 -389.13755 -389.13755 243.89255 55.841657 92.848906 582.98709 -389.13755 0 1410400 -389.14217 -389.14217 -4.7491738 -6.7180929 -6.0018167 -1.5276117 -389.14217 0 1410500 -389.14218 -389.14218 0.45623569 -0.56801223 1.4434544 0.4932649 -389.14218 0 1410600 -389.14218 -389.14218 0.64328138 0.28334184 1.0287466 0.61775575 -389.14218 0 1410700 -389.14218 -389.14218 -0.53712906 0.020427498 -0.42952014 -1.2022945 -389.14218 0 1410800 -389.14218 -389.14218 0.037161617 0.21814397 -0.26996562 0.16330651 -389.14218 0 1410900 -389.14218 -389.14218 0.089766415 0.023186383 0.17083455 0.075278313 -389.14218 0 1411000 -389.14218 -389.14218 0.0074844357 0.091978104 -0.035385207 -0.03413959 -389.14218 0 1411100 -389.14218 -389.14218 6.5717004e-05 0.0009648191 -0.004123723 0.0033560549 -389.14218 0 1411200 -389.14218 -389.14218 3.2794975e-05 -0.0014245539 0.00033806596 0.0011848729 -389.14218 0 1411300 -389.14218 -389.14218 4.5600946e-06 3.5253772e-07 1.154525e-05 1.7824955e-06 -389.14218 0 1411400 -389.14218 -389.14218 -7.8243647e-09 1.3769712e-07 -1.9066339e-07 2.9493175e-08 -389.14218 0 1411500 -389.14218 -389.14218 5.8354668e-10 -1.3848701e-09 -3.2558222e-09 6.3913324e-09 -389.14218 0 1411600 -389.14218 -389.14218 2.7572847e-09 6.9686963e-09 5.6427869e-09 -4.3396291e-09 -389.14218 0 1411604 -389.14218 -389.14218 8.5956457e-09 1.3916908e-08 1.3319886e-08 -1.449857e-09 -389.14218 0 Loop time of 0.724694 on 1 procs for 1302 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 = -389.137552306 -389.142181726 -389.142181726 Force two-norm initial, final = 0.747308 2.3692e-11 Force max component initial, final = 0.692687 1.65433e-11 Final line search alpha, max atom move = 1 1.65433e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60681 | 0.60681 | 0.60681 | 0.0 | 83.73 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.35 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 3.26 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.13 Other | | 0.06883 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 84 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 : 1411604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411604 -389.0496 -389.0496 292.6361 142.57067 123.60573 611.7319 -389.0496 0 1411700 -389.05454 -389.05454 9.889368 4.7675712 -16.276594 41.177126 -389.05454 0 1411800 -389.05458 -389.05458 0.43358056 0.81940047 0.25960104 0.22174017 -389.05458 0 1411900 -389.05458 -389.05458 -0.018259462 -0.019540106 -0.020805932 -0.014432346 -389.05458 0 1412000 -389.05458 -389.05458 -0.00032176281 0.0053869837 -0.0024392896 -0.0039129825 -389.05458 0 1412098 -389.05458 -389.05458 -0.00068733495 -0.00053018028 -0.00076191012 -0.00076991443 -389.05458 0 Loop time of 0.291616 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049596901 -389.054584015 -389.054584015 Force two-norm initial, final = 0.79935 1.46431e-06 Force max component initial, final = 0.727108 9.15082e-07 Final line search alpha, max atom move = 1 9.15082e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23039 | 0.23039 | 0.23039 | 0.0 | 79.00 Neigh | 0.024491 | 0.024491 | 0.024491 | 0.0 | 8.40 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.46 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.12 Other | | 0.02624 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1412098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412098 -388.97539 -388.97539 309.32251 207.89821 129.66397 590.40534 -388.97539 0 1412100 -388.97566 -388.97566 -24.359894 17.05253 45.057367 -135.18958 -388.97566 0 1412200 -388.98011 -388.98011 -13.081925 -23.50137 -8.7678586 -6.9765449 -388.98011 0 1412300 -388.98014 -388.98014 0.05278675 -0.0013987935 0.10103939 0.058719656 -388.98014 0 1412400 -388.98014 -388.98014 -0.29298105 -0.031474761 -0.018322633 -0.82914576 -388.98014 0 1412500 -388.98014 -388.98014 -0.25032006 -0.57718336 -0.17586608 0.0020892509 -388.98014 0 1412600 -388.98014 -388.98014 -0.0012321943 -0.0037488878 0.01521019 -0.015157885 -388.98014 0 1412700 -388.98014 -388.98014 0.023365046 0.022667172 0.026958205 0.02046976 -388.98014 0 1412800 -388.98014 -388.98014 -0.0022693575 -0.0019359319 -0.0014883825 -0.0033837581 -388.98014 0 1412900 -388.98014 -388.98014 3.17057e-06 -2.9402615e-05 1.4911243e-05 2.4003082e-05 -388.98014 0 1413000 -388.98014 -388.98014 8.8710598e-08 -2.2052379e-06 1.7080524e-06 7.6331725e-07 -388.98014 0 1413002 -388.98014 -388.98014 5.902657e-06 7.3633995e-06 5.2032596e-06 5.1413119e-06 -388.98014 0 Loop time of 0.508328 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975387215 -388.980142644 -388.980142644 Force two-norm initial, final = 0.791692 1.25377e-08 Force max component initial, final = 0.702097 8.76039e-09 Final line search alpha, max atom move = 1 8.76039e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42252 | 0.42252 | 0.42252 | 0.0 | 83.12 Neigh | 0.020413 | 0.020413 | 0.020413 | 0.0 | 4.02 Comm | 0.016612 | 0.016612 | 0.016612 | 0.0 | 3.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04805 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1413002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413002 -388.91799 -388.91799 201.24735 48.892717 83.954972 470.89437 -388.91799 0 1413100 -388.92103 -388.92103 -9.1404519 -6.3949208 -3.1425749 -17.88386 -388.92103 0 1413200 -388.92107 -388.92107 3.1629504 3.4600991 1.9839382 4.0448139 -388.92107 0 1413300 -388.92107 -388.92107 0.61802664 0.33053871 0.80790154 0.71563969 -388.92107 0 1413400 -388.92107 -388.92107 -0.0041927098 -0.052019957 0.028714517 0.010727311 -388.92107 0 1413500 -388.92107 -388.92107 0.020965576 0.023975085 0.021710528 0.017211115 -388.92107 0 1413600 -388.92107 -388.92107 0.0049170872 0.021526087 0.0027832473 -0.0095580723 -388.92107 0 1413700 -388.92107 -388.92107 -0.00084493266 -0.00091871515 -0.00086503519 -0.00075104763 -388.92107 0 1413800 -388.92107 -388.92107 -8.8127335e-08 -6.5307124e-07 -8.1894601e-07 1.2076352e-06 -388.92107 0 1413900 -388.92107 -388.92107 -1.0164242e-09 1.1469998e-09 -6.4483333e-11 -4.1317891e-09 -388.92107 0 1413977 -388.92107 -388.92107 6.6761594e-09 9.3290309e-09 6.9952466e-09 3.7042008e-09 -388.92107 0 Loop time of 0.562825 on 1 procs for 975 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 = -388.917989613 -388.92107335 -388.92107335 Force two-norm initial, final = 0.595639 1.57312e-11 Force max component initial, final = 0.560294 1.11056e-11 Final line search alpha, max atom move = 1 1.11056e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 80.72 Neigh | 0.03696 | 0.03696 | 0.03696 | 0.0 | 6.57 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 3.36 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.0518 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413977 -388.87211 -388.87211 152.84823 25.930169 53.019723 379.5948 -388.87211 0 1414000 -388.87391 -388.87391 -16.919264 -23.608333 8.231851 -35.381308 -388.87391 0 1414100 -388.87428 -388.87428 -4.1606366 3.1921918 29.762342 -45.436444 -388.87428 0 1414200 -388.8743 -388.8743 0.084694144 0.13951763 0.028234343 0.086330462 -388.8743 0 1414300 -388.8743 -388.8743 -0.140968 -0.27027681 -0.17450909 0.021881919 -388.8743 0 1414400 -388.8743 -388.8743 -0.0082151202 -0.046486182 0.022219896 -0.00037907428 -388.8743 0 1414500 -388.8743 -388.8743 -0.00092649907 0.0039596822 -0.0014111705 -0.0053280089 -388.8743 0 1414600 -388.8743 -388.8743 -0.0054911752 -0.0038191351 -0.0014680734 -0.011186317 -388.8743 0 1414700 -388.8743 -388.8743 -1.4533329e-06 7.4909976e-06 1.1877156e-05 -2.3728153e-05 -388.8743 0 1414800 -388.8743 -388.8743 -8.7392069e-06 -1.2068589e-05 -5.8029876e-06 -8.3460438e-06 -388.8743 0 1414900 -388.8743 -388.8743 -2.7841388e-09 3.8271955e-09 -7.5778636e-09 -4.6017485e-09 -388.8743 0 1415000 -388.8743 -388.8743 -5.515858e-09 -6.0794779e-09 -9.5470157e-10 -9.5133945e-09 -388.8743 0 1415047 -388.8743 -388.8743 -1.3125325e-08 -1.2522531e-08 -1.6923187e-08 -9.9302563e-09 -388.8743 0 Loop time of 0.609466 on 1 procs for 1070 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872107995 -388.874299257 -388.874299257 Force two-norm initial, final = 0.474134 2.78917e-11 Force max component initial, final = 0.451852 2.01555e-11 Final line search alpha, max atom move = 1 2.01555e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49841 | 0.49841 | 0.49841 | 0.0 | 81.78 Neigh | 0.033177 | 0.033177 | 0.033177 | 0.0 | 5.44 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05664 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1415047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415047 -388.84186 -388.84186 191.22578 165.41016 49.950884 358.31628 -388.84186 0 1415100 -388.84347 -388.84347 6.5993346 7.3291534 7.3916219 5.0772286 -388.84347 0 1415200 -388.84359 -388.84359 -0.16311395 -0.33280802 0.035678741 -0.19221258 -388.84359 0 1415300 -388.84359 -388.84359 -0.11979749 -0.0034685468 -0.30646303 -0.049460904 -388.84359 0 1415400 -388.84359 -388.84359 0.032961506 0.021873012 0.095403722 -0.018392217 -388.84359 0 1415500 -388.84359 -388.84359 0.002762593 -0.0038217771 -0.01288897 0.024998526 -388.84359 0 1415600 -388.84359 -388.84359 -0.00023717983 -0.0004957585 -0.0022121102 0.0019963292 -388.84359 0 1415604 -388.84359 -388.84359 0.00099611288 0.0012377866 0.00084356273 0.00090698935 -388.84359 0 Loop time of 0.328686 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.841863327 -388.843592257 -388.843592257 Force two-norm initial, final = 0.485276 2.18303e-06 Force max component initial, final = 0.426697 1.47436e-06 Final line search alpha, max atom move = 1 1.47436e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26019 | 0.26019 | 0.26019 | 0.0 | 79.16 Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 8.23 Comm | 0.011272 | 0.011272 | 0.011272 | 0.0 | 3.43 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.13 Other | | 0.0297 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 1415604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415604 -388.82946 -388.82946 122.77822 241.61967 9.6721951 117.04281 -388.82946 0 1415700 -388.82989 -388.82989 2.37132 -2.1731135 5.4269702 3.8601032 -388.82989 0 1415800 -388.8299 -388.8299 -0.23695329 -0.29649443 0.19960936 -0.61397481 -388.8299 0 1415900 -388.8299 -388.8299 -0.43782126 -1.1389743 0.32454243 -0.49903186 -388.8299 0 1416000 -388.8299 -388.8299 -0.063356792 -0.081558985 -0.10317615 -0.0053352443 -388.8299 0 1416100 -388.8299 -388.8299 0.00082568408 0.018542946 0.0034885559 -0.01955445 -388.8299 0 1416200 -388.8299 -388.8299 0.0099774118 0.00648687 0.0081099095 0.015335456 -388.8299 0 1416300 -388.8299 -388.8299 -0.0032703065 -0.0035350661 -0.0053903596 -0.00088549392 -388.8299 0 1416400 -388.8299 -388.8299 -6.1955135e-07 -2.5084789e-05 2.9622426e-05 -6.3962917e-06 -388.8299 0 1416500 -388.8299 -388.8299 -2.5383694e-10 1.6051734e-08 -7.4470081e-09 -9.3662367e-09 -388.8299 0 1416600 -388.8299 -388.8299 -2.4531047e-08 3.4581568e-09 -3.6464039e-08 -4.0587259e-08 -388.8299 0 1416620 -388.8299 -388.8299 -8.204527e-09 -1.1003016e-08 -6.8861718e-09 -6.724393e-09 -388.8299 0 Loop time of 0.55226 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829463364 -388.829897005 -388.829897005 Force two-norm initial, final = 0.326054 1.7944e-11 Force max component initial, final = 0.287844 1.31073e-11 Final line search alpha, max atom move = 1 1.31073e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 85.47 Neigh | 0.0070438 | 0.0070438 | 0.0070438 | 0.0 | 1.28 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 3.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.14 Other | | 0.05451 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416620 -388.82809 -388.82809 -24.494852 2.0047646 -17.095633 -58.393687 -388.82809 0 1416700 -388.82811 -388.82811 -0.054652033 -0.12189398 -0.33751478 0.29545266 -388.82811 0 1416800 -388.82811 -388.82811 -0.16239716 -0.47175646 -0.0053604333 -0.010074591 -388.82811 0 1416900 -388.82811 -388.82811 -0.014979474 -0.15005656 -0.052538589 0.15765672 -388.82811 0 1417000 -388.82811 -388.82811 0.0010934927 0.00075154424 0.0031718131 -0.00064287941 -388.82811 0 1417100 -388.82811 -388.82811 0.0016811269 0.0014408296 0.0024339273 0.0011686238 -388.82811 0 1417200 -388.82811 -388.82811 2.7289273e-06 2.8490741e-05 -1.0023335e-05 -1.0280624e-05 -388.82811 0 1417300 -388.82811 -388.82811 1.6573913e-06 5.6797711e-06 -5.4061773e-06 4.6985801e-06 -388.82811 0 1417400 -388.82811 -388.82811 9.4215739e-09 1.3820203e-08 8.4517707e-09 5.9927478e-09 -388.82811 0 1417500 -388.82811 -388.82811 2.4196062e-09 6.7621454e-09 3.5542707e-10 1.4124604e-10 -388.82811 0 1417532 -388.82811 -388.82811 -3.4296647e-10 2.6318329e-09 -9.7398852e-09 6.0791529e-09 -388.82811 0 Loop time of 0.483298 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 = -388.82809346 -388.828112621 -388.828112621 Force two-norm initial, final = 0.0728119 1.41118e-11 Force max component initial, final = 0.0695797 1.16051e-11 Final line search alpha, max atom move = 1 1.16051e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41517 | 0.41517 | 0.41517 | 0.0 | 85.90 Neigh | 0.0029058 | 0.0029058 | 0.0029058 | 0.0 | 0.60 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 3.26 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.14 Other | | 0.04871 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1417532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417532 -388.8367 -388.8367 -133.01676 -156.56126 -42.169779 -200.31925 -388.8367 0 1417600 -388.83718 -388.83718 0.44507912 -2.7165206 0.70695972 3.3447983 -388.83718 0 1417700 -388.8372 -388.8372 0.13570377 0.40008532 -0.16502645 0.17205244 -388.8372 0 1417800 -388.8372 -388.8372 -0.78634941 -0.88057009 -0.54825815 -0.93021998 -388.8372 0 1417831 -388.8372 -388.8372 0.0057397787 -0.0078767987 0.008324461 0.016771674 -388.8372 0 Loop time of 0.168166 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836697876 -388.837200313 -388.837200313 Force two-norm initial, final = 0.311688 3.73187e-05 Force max component initial, final = 0.238682 1.99826e-05 Final line search alpha, max atom move = 1 1.99826e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13685 | 0.13685 | 0.13685 | 0.0 | 81.38 Neigh | 0.0092728 | 0.0092728 | 0.0092728 | 0.0 | 5.51 Comm | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 3.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.12 Other | | 0.01608 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1417831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417831 -388.86196 -388.86196 -180.84005 -206.67965 -56.066689 -279.77382 -388.86196 0 1417900 -388.86307 -388.86307 -0.72344022 -1.9151278 2.171133 -2.4263258 -388.86307 0 1418000 -388.86309 -388.86309 1.2318327 0.73235968 0.65541198 2.3077264 -388.86309 0 1418100 -388.86309 -388.86309 0.43169054 0.37818632 1.3318263 -0.41494103 -388.86309 0 1418200 -388.86309 -388.86309 -0.16294557 -0.86784005 0.0020107363 0.37699259 -388.86309 0 1418300 -388.86309 -388.86309 -0.048974174 -0.016863556 -0.065188036 -0.06487093 -388.86309 0 1418400 -388.86309 -388.86309 3.4506698e-06 2.0819907e-05 -0.00019839755 0.00018792965 -388.86309 0 1418500 -388.86309 -388.86309 0.00016723056 0.00016436828 0.00014319386 0.00019412956 -388.86309 0 1418600 -388.86309 -388.86309 -1.3574414e-05 -2.8281513e-05 -1.2366364e-06 -1.1205093e-05 -388.86309 0 1418642 -388.86309 -388.86309 -1.896754e-07 -7.7781745e-08 -2.8483976e-07 -2.0640469e-07 -388.86309 0 Loop time of 0.444841 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861959113 -388.863090259 -388.863090259 Force two-norm initial, final = 0.429899 6.04034e-10 Force max component initial, final = 0.333273 3.3916e-10 Final line search alpha, max atom move = 1 3.3916e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37105 | 0.37105 | 0.37105 | 0.0 | 83.41 Neigh | 0.015241 | 0.015241 | 0.015241 | 0.0 | 3.43 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.14 Other | | 0.04322 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1418642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418642 -388.90191 -388.90191 -135.23213 -69.534158 -56.094077 -280.06817 -388.90191 0 1418700 -388.90308 -388.90308 -3.9074179 -14.879109 -9.3588936 12.515749 -388.90308 0 1418800 -388.90312 -388.90312 0.58289864 0.60655003 -0.12306563 1.2652115 -388.90312 0 1418900 -388.90312 -388.90312 0.12892817 -0.12882759 -0.030672405 0.54628451 -388.90312 0 1419000 -388.90312 -388.90312 0.010881944 0.0092055121 -0.024484921 0.04792524 -388.90312 0 1419100 -388.90312 -388.90312 -0.00058485665 -0.011730432 0.00093470205 0.0090411602 -388.90312 0 1419200 -388.90312 -388.90312 -0.0029209184 -0.0031901624 -0.002183994 -0.0033885988 -388.90312 0 1419300 -388.90312 -388.90312 5.4102002e-07 3.4707794e-07 2.6218471e-06 -1.3458649e-06 -388.90312 0 1419400 -388.90312 -388.90312 9.0796469e-08 3.6071274e-07 -6.1141127e-07 5.2308794e-07 -388.90312 0 1419500 -388.90312 -388.90312 -3.6862953e-08 -4.7686234e-08 -2.7247517e-08 -3.5655108e-08 -388.90312 0 Loop time of 0.473018 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 = -388.901914624 -388.903117276 -388.903117276 Force two-norm initial, final = 0.365827 8.27979e-11 Force max component initial, final = 0.333522 5.67767e-11 Final line search alpha, max atom move = 1 5.67767e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 82.67 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 4.27 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 3.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.14 Other | | 0.04523 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419500 -388.95132 -388.95132 -132.48556 -13.461798 -69.088656 -314.90623 -388.95132 0 1419600 -388.95291 -388.95291 2.5944899 4.5780436 0.7316421 2.4737841 -388.95291 0 1419700 -388.95292 -388.95292 0.62396057 -1.2019602 -0.25325823 3.3271001 -388.95292 0 1419800 -388.95292 -388.95292 0.42491487 0.34047129 0.2680513 0.66622201 -388.95292 0 1419900 -388.95292 -388.95292 0.27413117 0.47173944 -0.065813335 0.41646739 -388.95292 0 1420000 -388.95292 -388.95292 0.096340181 0.15434429 -0.0025861949 0.13726245 -388.95292 0 1420100 -388.95292 -388.95292 0.084734811 0.12291739 0.091849676 0.039437365 -388.95292 0 1420200 -388.95292 -388.95292 0.049589733 0.041000966 0.095700342 0.012067891 -388.95292 0 1420300 -388.95292 -388.95292 0.023888717 0.030380076 0.018778566 0.022507508 -388.95292 0 1420400 -388.95292 -388.95292 -2.0463722e-06 0.00017801172 -0.00018163192 -2.5189208e-06 -388.95292 0 1420500 -388.95292 -388.95292 -1.343807e-08 -2.3516962e-07 2.4420182e-07 -4.9346408e-08 -388.95292 0 1420600 -388.95292 -388.95292 -4.1847594e-08 -7.5705809e-08 -2.4334567e-09 -4.7403515e-08 -388.95292 0 1420695 -388.95292 -388.95292 2.4799653e-09 -3.0566858e-09 8.1745068e-09 2.322075e-09 -388.95292 0 Loop time of 0.657609 on 1 procs for 1195 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951321185 -388.952923908 -388.952923908 Force two-norm initial, final = 0.404745 1.69281e-11 Force max component initial, final = 0.374925 9.7301e-12 Final line search alpha, max atom move = 1 9.7301e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 82.88 Neigh | 0.026411 | 0.026411 | 0.026411 | 0.0 | 4.02 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 3.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.13 Other | | 0.06326 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 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 : 1420695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420695 -389.00987 -389.00987 -256.928 -215.82776 -126.16542 -428.79082 -389.00987 0 1420700 -389.01195 -389.01195 143.0972 130.0712 -43.833959 343.05436 -389.01195 0 1420800 -389.01285 -389.01285 3.6230607 1.1216695 8.7499445 0.9975682 -389.01285 0 1420900 -389.01286 -389.01286 -0.24357347 -1.3930947 0.64250196 0.019872302 -389.01286 0 1421000 -389.01286 -389.01286 -0.29716827 2.0365788 -0.24447304 -2.6836105 -389.01286 0 1421100 -389.01286 -389.01286 -0.038558733 -0.42930254 -1.0063668 1.3199931 -389.01286 0 1421200 -389.01286 -389.01286 -0.00085757675 -0.00062310277 0.0004506107 -0.0024002382 -389.01286 0 1421300 -389.01286 -389.01286 -7.5081396e-05 0.00046984164 0.00051129601 -0.0012063818 -389.01286 0 1421326 -389.01286 -389.01286 -5.7066141e-05 -8.5133857e-05 -7.3031269e-06 -7.8761439e-05 -389.01286 0 Loop time of 0.354284 on 1 procs for 631 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 = -389.009869299 -389.012862182 -389.012862182 Force two-norm initial, final = 0.616064 4.80166e-07 Force max component initial, final = 0.510404 1.09106e-07 Final line search alpha, max atom move = 1 1.09106e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28801 | 0.28801 | 0.28801 | 0.0 | 81.29 Neigh | 0.020322 | 0.020322 | 0.020322 | 0.0 | 5.74 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 3.39 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03337 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1421326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421326 -389.08106 -389.08106 -270.73035 -208.79945 -135.64804 -467.74356 -389.08106 0 1421400 -389.08462 -389.08462 -4.4176579 -2.0401117 -1.7631388 -9.4497231 -389.08462 0 1421500 -389.0847 -389.0847 1.7705796 2.5007133 2.5903278 0.22069765 -389.0847 0 1421600 -389.0847 -389.0847 0.37409151 0.34973232 0.43757281 0.33496941 -389.0847 0 1421700 -389.0847 -389.0847 -0.004279885 0.024541919 -0.0069225504 -0.030459024 -389.0847 0 1421752 -389.0847 -389.0847 -0.00028904481 8.149026e-05 0.00014000792 -0.0010886326 -389.0847 0 Loop time of 0.257861 on 1 procs for 426 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081059318 -389.084704643 -389.084704643 Force two-norm initial, final = 0.660973 6.5247e-06 Force max component initial, final = 0.556553 1.29523e-06 Final line search alpha, max atom move = 1 1.29523e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1973 | 0.1973 | 0.1973 | 0.0 | 76.51 Neigh | 0.027921 | 0.027921 | 0.027921 | 0.0 | 10.83 Comm | 0.0092678 | 0.0092678 | 0.0092678 | 0.0 | 3.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.11 Other | | 0.02303 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421752 -389.15996 -389.15996 -322.4937 -175.27065 -119.65844 -672.55202 -389.15996 0 1421800 -389.16542 -389.16542 -14.242166 -9.3548525 -2.7135324 -30.658113 -389.16542 0 1421900 -389.16593 -389.16593 4.6631927 0.15993154 10.160372 3.6692746 -389.16593 0 1422000 -389.16595 -389.16595 -0.93069795 -1.2225227 -1.011241 -0.55833015 -389.16595 0 1422100 -389.16595 -389.16595 -1.1293795 -1.3752092 -1.8634908 -0.14943865 -389.16595 0 1422200 -389.16595 -389.16595 -0.035771074 -0.041281958 -0.036046468 -0.029984795 -389.16595 0 1422300 -389.16595 -389.16595 0.0016173358 -0.0060054141 0.0069044478 0.0039529737 -389.16595 0 1422377 -389.16595 -389.16595 0.00010193223 3.1329604e-05 0.00040205485 -0.00012758777 -389.16595 0 Loop time of 0.372094 on 1 procs for 625 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 = -389.15996037 -389.165948781 -389.165948781 Force two-norm initial, final = 0.86733 9.22311e-07 Force max component initial, final = 0.799927 4.77855e-07 Final line search alpha, max atom move = 1 4.77855e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28726 | 0.28726 | 0.28726 | 0.0 | 77.20 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 9.95 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.60 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03391 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422377 -389.24754 -389.24754 -288.49423 -102.0348 -93.434327 -670.01356 -389.24754 0 1422400 -389.2523 -389.2523 -34.170225 -41.926065 -37.207623 -23.376987 -389.2523 0 1422500 -389.25308 -389.25308 -8.1648026 3.3858687 -19.767094 -8.1131827 -389.25308 0 1422600 -389.25309 -389.25309 1.353949 1.405911 0.095469326 2.5604667 -389.25309 0 1422700 -389.2531 -389.2531 1.4422346 2.4476171 -0.36880497 2.2478915 -389.2531 0 1422800 -389.2531 -389.2531 1.026435 1.6453011 2.2272282 -0.79322423 -389.2531 0 1422900 -389.2531 -389.2531 0.25981223 0.47786509 0.3315316 -0.029960001 -389.2531 0 1423000 -389.2531 -389.2531 0.2785098 0.62468748 0.11690213 0.093939781 -389.2531 0 1423100 -389.2531 -389.2531 0.097062736 0.099882787 0.08404138 0.10726404 -389.2531 0 1423200 -389.2531 -389.2531 -0.0027048825 -0.0020127871 -0.0025730665 -0.003528794 -389.2531 0 1423300 -389.2531 -389.2531 -0.00030032771 0.0014797763 -0.0038549339 0.0014741745 -389.2531 0 1423400 -389.2531 -389.2531 -6.4391041e-06 -4.6729987e-05 1.8609398e-05 8.8032766e-06 -389.2531 0 1423500 -389.2531 -389.2531 1.2220704e-09 6.1767596e-07 3.3367707e-07 -9.4768682e-07 -389.2531 0 1423600 -389.2531 -389.2531 3.1089937e-08 9.2323198e-08 7.5020131e-08 -7.4073518e-08 -389.2531 0 1423661 -389.2531 -389.2531 -1.0782885e-08 -1.0148055e-08 -7.3748854e-09 -1.4825714e-08 -389.2531 0 Loop time of 0.697022 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24754213 -389.253098935 -389.253098935 Force two-norm initial, final = 0.844013 3.78242e-11 Force max component initial, final = 0.796452 1.7627e-11 Final line search alpha, max atom move = 1 1.7627e-11 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58023 | 0.58023 | 0.58023 | 0.0 | 83.24 Neigh | 0.023047 | 0.023047 | 0.023047 | 0.0 | 3.31 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.13 Other | | 0.06918 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14336 Ave neighs/atom = 123.586 Neighbor list builds = 82 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 : 1423661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423661 -389.331 -389.331 -221.32633 -60.573652 -66.645633 -536.7597 -389.331 0 1423700 -389.33476 -389.33476 -64.545839 -45.631431 -87.204497 -60.801588 -389.33476 0 1423800 -389.33499 -389.33499 -9.3458184 -9.5743689 -6.8747775 -11.588309 -389.33499 0 1423900 -389.33499 -389.33499 -0.23119064 -0.11350227 0.19129944 -0.77136909 -389.33499 0 1424000 -389.33499 -389.33499 -0.34721464 -0.79580307 -0.031424336 -0.21441651 -389.33499 0 1424100 -389.33499 -389.33499 -0.072327259 -0.088540225 -0.067396459 -0.061045094 -389.33499 0 1424200 -389.33499 -389.33499 -0.00027968913 -0.00022407258 -0.00029239518 -0.00032259963 -389.33499 0 1424251 -389.33499 -389.33499 0.00020364829 0.0002568578 -1.6135746e-05 0.0003702228 -389.33499 0 Loop time of 0.359919 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 = -389.331002171 -389.334991802 -389.334991802 Force two-norm initial, final = 0.678955 5.39118e-07 Force max component initial, final = 0.637759 4.39962e-07 Final line search alpha, max atom move = 1 4.39962e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2666 | 0.2666 | 0.2666 | 0.0 | 74.07 Neigh | 0.049246 | 0.049246 | 0.049246 | 0.0 | 13.68 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 3.17 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.11 Other | | 0.03222 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1424251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424251 -389.39854 -389.39854 -152.86545 -62.110274 -28.623526 -367.86253 -389.39854 0 1424300 -389.40093 -389.40093 -3.3716123 -9.7422755 -1.8200231 1.4474616 -389.40093 0 1424400 -389.40101 -389.40101 -0.70701716 -1.8786505 -0.58408511 0.34168415 -389.40101 0 1424500 -389.40101 -389.40101 -0.62473702 -0.32198596 -0.54277862 -1.0094465 -389.40101 0 1424600 -389.40101 -389.40101 -0.50541097 -0.10906325 -0.35641782 -1.0507518 -389.40101 0 1424700 -389.40101 -389.40101 0.00099767528 -0.0033022457 0.0042602224 0.0020350492 -389.40101 0 1424800 -389.40101 -389.40101 -3.6559682e-08 -2.579916e-05 3.1696149e-05 -6.0066673e-06 -389.40101 0 1424900 -389.40101 -389.40101 -1.1225891e-07 -1.1673206e-07 -1.1420644e-07 -1.0583823e-07 -389.40101 0 1425000 -389.40101 -389.40101 2.1676827e-09 3.1976457e-09 1.0160104e-09 2.289392e-09 -389.40101 0 1425100 -389.40101 -389.40101 -3.3248559e-09 -2.8264892e-09 -3.4245109e-09 -3.7235677e-09 -389.40101 0 1425153 -389.40101 -389.40101 -4.8378107e-10 1.2924013e-09 -1.4057777e-09 -1.3379669e-09 -389.40101 0 Loop time of 0.48825 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398537707 -389.401007025 -389.401007025 Force two-norm initial, final = 0.476432 3.28777e-12 Force max component initial, final = 0.436938 1.66931e-12 Final line search alpha, max atom move = 1 1.66931e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40592 | 0.40592 | 0.40592 | 0.0 | 83.14 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.60 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.15 Other | | 0.04765 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1425153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425153 -389.44197 -389.44197 -63.338244 -27.725519 4.2224783 -166.51169 -389.44197 0 1425200 -389.4429 -389.4429 -0.085778341 0.7071912 -0.31940526 -0.64512096 -389.4429 0 1425300 -389.44291 -389.44291 -0.2282142 -0.16467682 -0.62180131 0.10183554 -389.44291 0 1425400 -389.44291 -389.44291 -0.12353172 -0.10445706 0.090340292 -0.35647841 -389.44291 0 1425500 -389.44291 -389.44291 0.0017588345 0.00208892 0.0011730176 0.002014566 -389.44291 0 1425600 -389.44291 -389.44291 -6.472671e-06 -5.6345217e-06 -1.2392234e-05 -1.3912573e-06 -389.44291 0 1425700 -389.44291 -389.44291 -3.1856758e-07 8.8144351e-07 -1.1199451e-06 -7.1720115e-07 -389.44291 0 1425800 -389.44291 -389.44291 -6.441156e-08 -4.6538466e-08 -7.7813439e-08 -6.8882776e-08 -389.44291 0 1425853 -389.44291 -389.44291 1.6250818e-09 5.2082685e-10 2.4235478e-09 1.9308707e-09 -389.44291 0 Loop time of 0.3772 on 1 procs for 700 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 = -389.441966684 -389.442913977 -389.442913977 Force two-norm initial, final = 0.229546 3.89186e-12 Force max component initial, final = 0.197734 2.87758e-12 Final line search alpha, max atom move = 1 2.87758e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31744 | 0.31744 | 0.31744 | 0.0 | 84.16 Neigh | 0.0092804 | 0.0092804 | 0.0092804 | 0.0 | 2.46 Comm | 0.012445 | 0.012445 | 0.012445 | 0.0 | 3.30 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.03747 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425853 -389.45482 -389.45482 -35.177296 -9.1065776 -34.204749 -62.22056 -389.45482 0 1425900 -389.45488 -389.45488 0.9715468 0.87256766 1.1627984 0.8792743 -389.45488 0 1426000 -389.45488 -389.45488 0.10906892 0.096410044 0.12638958 0.10440714 -389.45488 0 1426100 -389.45488 -389.45488 0.12864316 0.019996504 0.18164729 0.18428569 -389.45488 0 1426200 -389.45488 -389.45488 0.068912514 0.094571024 0.0053058829 0.10686064 -389.45488 0 1426300 -389.45488 -389.45488 -0.0097692984 0.01045199 -0.036483404 -0.0032764812 -389.45488 0 1426400 -389.45488 -389.45488 -0.00022277492 -0.00021127547 -0.00023778514 -0.00021926416 -389.45488 0 1426500 -389.45488 -389.45488 -1.9835706e-05 -2.4097097e-05 -2.096753e-05 -1.444249e-05 -389.45488 0 1426600 -389.45488 -389.45488 3.5371499e-07 3.6939297e-07 3.0952244e-07 3.8222957e-07 -389.45488 0 1426700 -389.45488 -389.45488 6.1949185e-08 9.0495561e-08 5.0828467e-08 4.4523528e-08 -389.45488 0 1426723 -389.45488 -389.45488 -2.1882185e-08 2.5564571e-08 -3.9545199e-08 -5.1665928e-08 -389.45488 0 Loop time of 0.456793 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 = -389.454819244 -389.454881196 -389.454881196 Force two-norm initial, final = 0.0885897 8.37688e-11 Force max component initial, final = 0.0738798 6.13479e-11 Final line search alpha, max atom move = 1 6.13479e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39057 | 0.39057 | 0.39057 | 0.0 | 85.50 Neigh | 0.0048978 | 0.0048978 | 0.0048978 | 0.0 | 1.07 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 3.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04578 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1426723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426723 -389.4324 -389.4324 45.525186 72.720976 14.857837 48.996745 -389.4324 0 1426800 -389.43299 -389.43299 -0.29670962 -0.34447672 -0.30709393 -0.2385582 -389.43299 0 1426900 -389.43299 -389.43299 -0.18837602 -0.065014107 -0.13168825 -0.3684257 -389.43299 0 1427000 -389.43299 -389.43299 -0.10126102 -0.04259158 -0.22698489 -0.034206595 -389.43299 0 1427100 -389.43299 -389.43299 0.034419904 0.046073598 0.16452294 -0.10733682 -389.43299 0 1427200 -389.43299 -389.43299 -0.0019252474 -0.011863989 0.033256367 -0.02716812 -389.43299 0 1427300 -389.43299 -389.43299 0.017860454 0.014008051 0.014627444 0.024945867 -389.43299 0 1427324 -389.43299 -389.43299 0.062177997 0.061763139 0.060987726 0.063783126 -389.43299 0 Loop time of 0.317478 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 = -389.432398056 -389.432990498 -389.432990498 Force two-norm initial, final = 0.148256 0.000130082 Force max component initial, final = 0.0863433 7.57349e-05 Final line search alpha, max atom move = 1 7.57349e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27103 | 0.27103 | 0.27103 | 0.0 | 85.37 Neigh | 0.0038218 | 0.0038218 | 0.0038218 | 0.0 | 1.20 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.14 Other | | 0.03173 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1427324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427324 -389.37624 -389.37624 179.56394 157.64573 50.906082 330.14002 -389.37624 0 1427400 -389.37865 -389.37865 -10.847895 -13.724856 -9.5151434 -9.3036863 -389.37865 0 1427500 -389.37867 -389.37867 -1.3373682 -1.8811247 -0.31539026 -1.8155894 -389.37867 0 1427600 -389.37867 -389.37867 -0.27386133 0.26033359 -0.69116509 -0.39075248 -389.37867 0 1427700 -389.37867 -389.37867 -0.12987424 -0.12056065 -0.14510645 -0.12395564 -389.37867 0 1427800 -389.37867 -389.37867 -0.050230673 -0.020176886 -0.038109392 -0.09240574 -389.37867 0 1427834 -389.37867 -389.37867 0.0020998205 0.00014782789 0.010238507 -0.0040868731 -389.37867 0 Loop time of 0.312054 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376240314 -389.378667502 -389.378667502 Force two-norm initial, final = 0.480505 1.75824e-05 Force max component initial, final = 0.392001 1.21597e-05 Final line search alpha, max atom move = 1 1.21597e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25654 | 0.25654 | 0.25654 | 0.0 | 82.21 Neigh | 0.01811 | 0.01811 | 0.01811 | 0.0 | 5.80 Comm | 0.0099475 | 0.0099475 | 0.0099475 | 0.0 | 3.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.11 Other | | 0.02704 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1427834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427834 -389.29599 -389.29599 180.57808 63.869193 7.9086122 469.95643 -389.29599 0 1427900 -389.29961 -389.29961 18.959317 40.137148 4.2850673 12.455737 -389.29961 0 1428000 -389.29967 -389.29967 -0.24133359 0.2307134 0.83866611 -1.7933803 -389.29967 0 1428100 -389.29967 -389.29967 0.01053611 -0.070822155 -0.0020754931 0.10450598 -389.29967 0 1428200 -389.29967 -389.29967 -0.00074290252 -0.001206273 -0.0010811562 5.8721651e-05 -389.29967 0 1428300 -389.29967 -389.29967 -3.0650176e-05 -1.7674635e-05 -2.55017e-05 -4.8774192e-05 -389.29967 0 1428306 -389.29967 -389.29967 -4.1784435e-06 -8.2275231e-06 -3.3417947e-05 2.911014e-05 -389.29967 0 Loop time of 0.264366 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 = -389.295991622 -389.299673249 -389.299673249 Force two-norm initial, final = 0.611123 1.70797e-07 Force max component initial, final = 0.55814 3.96994e-08 Final line search alpha, max atom move = 1 3.96994e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21299 | 0.21299 | 0.21299 | 0.0 | 80.57 Neigh | 0.016309 | 0.016309 | 0.016309 | 0.0 | 6.17 Comm | 0.0092952 | 0.0092952 | 0.0092952 | 0.0 | 3.52 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.12 Other | | 0.02539 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14423 ave 14423 max 14423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14423 Ave neighs/atom = 124.336 Neighbor list builds = 58 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 : 1428306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428306 -389.20092 -389.20092 222.40197 36.775756 48.299824 582.13034 -389.20092 0 1428400 -389.20571 -389.20571 16.448485 6.8347172 27.089426 15.421311 -389.20571 0 1428500 -389.20575 -389.20575 2.0261766 1.2987646 1.9004471 2.8793179 -389.20575 0 1428600 -389.20575 -389.20575 -0.62597272 -0.43538981 -0.95794513 -0.48458322 -389.20575 0 1428700 -389.20575 -389.20575 0.0028765402 -0.023526429 0.047749257 -0.015593207 -389.20575 0 1428739 -389.20575 -389.20575 -0.0030524105 -0.0016430296 -0.00314534 -0.0043688618 -389.20575 0 Loop time of 0.256489 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200923144 -389.205754905 -389.205754905 Force two-norm initial, final = 0.743987 1.07953e-05 Force max component initial, final = 0.691522 5.18898e-06 Final line search alpha, max atom move = 1 5.18898e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19346 | 0.19346 | 0.19346 | 0.0 | 75.43 Neigh | 0.029647 | 0.029647 | 0.029647 | 0.0 | 11.56 Comm | 0.0096557 | 0.0096557 | 0.0096557 | 0.0 | 3.76 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.13 Other | | 0.02336 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 104 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 : 1428739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428739 -389.10053 -389.10053 257.22993 47.875837 78.324361 645.48958 -389.10053 0 1428800 -389.1059 -389.1059 7.8717507 6.4984201 9.1278563 7.9889758 -389.1059 0 1428900 -389.10601 -389.10601 -1.1802882 -0.73106082 -5.6981991 2.8883954 -389.10601 0 1429000 -389.10601 -389.10601 -0.56901393 -0.70761044 -0.42888227 -0.57054908 -389.10601 0 1429100 -389.10601 -389.10601 -0.34620179 -0.44533469 -0.26710554 -0.32616515 -389.10601 0 1429200 -389.10601 -389.10601 -4.7023005e-05 -0.0013189025 -0.0025214231 0.0036992565 -389.10601 0 1429300 -389.10601 -389.10601 -2.9766201e-06 4.7046141e-06 8.2290983e-06 -2.1863573e-05 -389.10601 0 1429400 -389.10601 -389.10601 5.1528776e-06 5.1750302e-06 4.6444501e-06 5.6391526e-06 -389.10601 0 1429500 -389.10601 -389.10601 -8.5704881e-08 -9.9735139e-07 -4.9565358e-07 1.2358903e-06 -389.10601 0 1429600 -389.10601 -389.10601 1.5696942e-08 2.2042935e-08 4.0698341e-08 -1.5650449e-08 -389.10601 0 1429700 -389.10601 -389.10601 1.3899217e-08 1.5633816e-08 3.7723513e-09 2.2291483e-08 -389.10601 0 1429800 -389.10601 -389.10601 -1.5479099e-09 -1.6866707e-09 -3.2817166e-11 -2.9242418e-09 -389.10601 0 1429844 -389.10601 -389.10601 1.9653495e-09 1.425168e-09 2.7564668e-09 1.7144138e-09 -389.10601 0 Loop time of 0.602976 on 1 procs for 1105 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 = -389.1005323 -389.106012734 -389.106012734 Force two-norm initial, final = 0.821321 5.39728e-12 Force max component initial, final = 0.767017 3.27679e-12 Final line search alpha, max atom move = 1 3.27679e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49301 | 0.49301 | 0.49301 | 0.0 | 81.76 Neigh | 0.027981 | 0.027981 | 0.027981 | 0.0 | 4.64 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 3.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.13 Other | | 0.0598 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429844 -389.00373 -389.00373 322.20133 148.58989 121.38595 696.62817 -389.00373 0 1429900 -389.00964 -389.00964 32.068257 28.078989 95.986917 -27.861135 -389.00964 0 1430000 -389.00992 -389.00992 -0.21043802 0.18027147 0.56793774 -1.3795233 -389.00992 0 1430100 -389.00992 -389.00992 0.6771915 0.79201504 0.28838784 0.95117163 -389.00992 0 1430200 -389.00992 -389.00992 0.45859259 0.42062358 0.45424432 0.50090987 -389.00992 0 1430300 -389.00992 -389.00992 1.2691755 1.4810912 1.3843233 0.94211195 -389.00992 0 1430400 -389.00992 -389.00992 -6.0519468e-05 -0.00014033565 -0.00014874763 0.00010752487 -389.00992 0 1430440 -389.00992 -389.00992 -0.00090982012 0.00039147767 0.0015511529 -0.0046720909 -389.00992 0 Loop time of 0.351463 on 1 procs for 596 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 = -389.003731253 -389.009923865 -389.009923865 Force two-norm initial, final = 0.90113 6.02214e-06 Force max component initial, final = 0.828097 5.55331e-06 Final line search alpha, max atom move = 1 5.55331e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26561 | 0.26561 | 0.26561 | 0.0 | 75.57 Neigh | 0.040555 | 0.040555 | 0.040555 | 0.0 | 11.54 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 3.71 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03174 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430440 -389.06681 -389.06681 -144.68731 -28.94897 -36.378094 -368.73487 -389.06681 0 1430500 -389.06871 -389.06871 -24.370231 -51.853204 -3.3925161 -17.864972 -389.06871 0 1430600 -389.06879 -389.06879 -1.8856939 -2.1893078 -1.7193853 -1.7483886 -389.06879 0 1430700 -389.06879 -389.06879 -0.029832814 -0.069874859 -0.0098219155 -0.0098016681 -389.06879 0 1430800 -389.06879 -389.06879 -0.0044032368 -0.0017303481 -0.0029994541 -0.0084799082 -389.06879 0 1430900 -389.06879 -389.06879 3.3034819e-06 1.449007e-05 6.123546e-06 -1.0703171e-05 -389.06879 0 1431000 -389.06879 -389.06879 1.0873939e-07 -2.3528163e-08 1.8337416e-07 1.6637216e-07 -389.06879 0 1431100 -389.06879 -389.06879 -9.6944063e-09 -1.4983893e-08 -2.8562739e-09 -1.1243052e-08 -389.06879 0 1431101 -389.06879 -389.06879 1.1228447e-08 3.0446681e-09 2.284062e-08 7.8000537e-09 -389.06879 0 Loop time of 0.361092 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066807889 -389.068794682 -389.068794682 Force two-norm initial, final = 0.462917 3.34837e-11 Force max component initial, final = 0.438555 2.71559e-11 Final line search alpha, max atom move = 1 2.71559e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29427 | 0.29427 | 0.29427 | 0.0 | 81.49 Neigh | 0.018713 | 0.018713 | 0.018713 | 0.0 | 5.18 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 3.43 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03514 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1431101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431101 -388.98116 -388.98116 339.55298 212.85919 156.59072 649.20903 -388.98116 0 1431200 -388.98661 -388.98661 4.7766899 -6.5469049 12.056788 8.820187 -388.98661 0 1431300 -388.98672 -388.98672 -2.2296096 -4.8997278 0.46771644 -2.2568175 -388.98672 0 1431400 -388.98672 -388.98672 0.026387853 -1.135543 0.98456525 0.23014132 -388.98672 0 1431500 -388.98672 -388.98672 -0.0020654649 0.0102403 -0.0081149001 -0.0083217947 -388.98672 0 1431600 -388.98672 -388.98672 -0.0021184726 -0.0015865158 -0.0029852701 -0.0017836319 -388.98672 0 1431700 -388.98672 -388.98672 -0.0014158429 -0.0013198899 -0.0015480811 -0.0013795578 -388.98672 0 1431800 -388.98672 -388.98672 -0.000101381 -0.0010453991 0.00064191145 9.9344618e-05 -388.98672 0 1431900 -388.98672 -388.98672 -5.9174808e-06 1.6013179e-05 -1.684332e-05 -1.6922301e-05 -388.98672 0 1432000 -388.98672 -388.98672 4.7690994e-09 9.2808516e-12 -3.0918286e-09 1.7389846e-08 -388.98672 0 1432028 -388.98672 -388.98672 2.0901076e-09 1.0943575e-09 -1.2981586e-09 6.4741238e-09 -388.98672 0 Loop time of 0.512548 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981163305 -388.986721048 -388.986721048 Force two-norm initial, final = 0.868947 1.57569e-11 Force max component initial, final = 0.771917 7.69763e-12 Final line search alpha, max atom move = 1 7.69763e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41104 | 0.41104 | 0.41104 | 0.0 | 80.20 Neigh | 0.033749 | 0.033749 | 0.033749 | 0.0 | 6.58 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 3.51 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.13 Other | | 0.04899 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432028 -388.91686 -388.91686 287.65306 166.03004 123.68066 573.24848 -388.91686 0 1432100 -388.92098 -388.92098 17.231565 20.360953 23.053365 8.2803769 -388.92098 0 1432200 -388.92127 -388.92127 8.5700075 11.615596 11.832519 2.2619081 -388.92127 0 1432300 -388.92131 -388.92131 -0.021363785 -0.48620387 0.8021439 -0.38003139 -388.92131 0 1432400 -388.92131 -388.92131 -0.3307504 -0.34480202 -0.68899428 0.041545115 -388.92131 0 1432500 -388.92131 -388.92131 -0.16711712 -0.012024098 -0.14908767 -0.34023959 -388.92131 0 1432600 -388.92131 -388.92131 -0.19352126 -0.00036483865 -0.24409713 -0.33610182 -388.92131 0 1432700 -388.92131 -388.92131 -0.21438942 -0.19882994 -0.21030086 -0.23403747 -388.92131 0 1432800 -388.92131 -388.92131 0.0033098689 -0.0024361691 -0.0010651344 0.01343091 -388.92131 0 1432900 -388.92131 -388.92131 -9.3674458e-05 0.0017957798 9.3245929e-07 -0.0020777357 -388.92131 0 1433000 -388.92131 -388.92131 -3.1467854e-05 -6.8099757e-06 8.6089999e-05 -0.00017368359 -388.92131 0 1433100 -388.92131 -388.92131 5.1300517e-05 4.8143393e-05 5.1210257e-05 5.4547901e-05 -388.92131 0 1433200 -388.92131 -388.92131 1.5901102e-08 -5.4404894e-08 7.9308615e-09 9.4177339e-08 -388.92131 0 1433216 -388.92131 -388.92131 -2.0110331e-08 -4.7662951e-08 7.9841089e-08 -9.2509133e-08 -388.92131 0 Loop time of 0.671868 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9168557 -388.921310877 -388.921310877 Force two-norm initial, final = 0.752771 1.62549e-10 Force max component initial, final = 0.681999 1.10046e-10 Final line search alpha, max atom move = 1 1.10046e-10 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52797 | 0.52797 | 0.52797 | 0.0 | 78.58 Neigh | 0.055833 | 0.055833 | 0.055833 | 0.0 | 8.31 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.57 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.13 Other | | 0.06306 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14376 ave 14376 max 14376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14376 Ave neighs/atom = 123.931 Neighbor list builds = 198 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433216 -388.86603 -388.86603 178.79021 27.88258 69.980603 438.50744 -388.86603 0 1433300 -388.86878 -388.86878 -2.4185779 -1.3131631 -5.1255749 -0.81699558 -388.86878 0 1433400 -388.86892 -388.86892 0.41822426 0.37847143 0.37044969 0.50575168 -388.86892 0 1433500 -388.86893 -388.86893 -0.47940417 -0.42293864 -0.52187801 -0.49339586 -388.86893 0 1433600 -388.86893 -388.86893 -0.5633716 -0.6494677 -0.39684679 -0.6438003 -388.86893 0 1433700 -388.86893 -388.86893 -0.022003601 -0.00065322079 -0.047238508 -0.018119074 -388.86893 0 1433800 -388.86893 -388.86893 -0.00099959399 -0.00069175743 -0.0013318317 -0.0009751928 -388.86893 0 1433900 -388.86893 -388.86893 -0.00011864549 -0.00017171766 -5.6549401e-05 -0.0001276694 -388.86893 0 1434000 -388.86893 -388.86893 -2.7926602e-08 -1.0839065e-07 8.6891246e-08 -6.2280403e-08 -388.86893 0 1434100 -388.86893 -388.86893 1.2809769e-08 3.6789864e-08 9.8288502e-09 -8.1894073e-09 -388.86893 0 1434200 -388.86893 -388.86893 -5.4950689e-10 1.1464261e-10 -1.1980141e-09 -5.6514916e-10 -388.86893 0 1434201 -388.86893 -388.86893 9.487017e-10 1.5154561e-09 4.5739349e-10 8.7325555e-10 -388.86893 0 Loop time of 0.543547 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866026137 -388.86892546 -388.86892546 Force two-norm initial, final = 0.549506 2.39106e-12 Force max component initial, final = 0.521985 1.80494e-12 Final line search alpha, max atom move = 1 1.80494e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43606 | 0.43606 | 0.43606 | 0.0 | 80.23 Neigh | 0.035613 | 0.035613 | 0.035613 | 0.0 | 6.55 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 3.49 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.14 Other | | 0.05203 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434201 -388.8291 -388.8291 190.14475 124.46467 59.393958 386.57562 -388.8291 0 1434300 -388.83114 -388.83114 4.5590146 -8.7538677 6.6039372 15.826974 -388.83114 0 1434400 -388.83116 -388.83116 -0.45985194 -0.92478081 0.24817109 -0.70294612 -388.83116 0 1434500 -388.83116 -388.83116 -0.098573144 -0.29423846 0.15580224 -0.15728321 -388.83116 0 1434600 -388.83116 -388.83116 -0.13699623 -0.11589297 -0.21875911 -0.076336628 -388.83116 0 1434700 -388.83116 -388.83116 -0.0063389689 0.0054392785 -0.12345619 0.099000003 -388.83116 0 1434777 -388.83116 -388.83116 -0.0018585263 -0.0067724445 -0.0075189403 0.0087158059 -388.83116 0 Loop time of 0.32316 on 1 procs for 576 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 = -388.829098232 -388.831160145 -388.831160145 Force two-norm initial, final = 0.503042 1.59422e-05 Force max component initial, final = 0.460379 1.03791e-05 Final line search alpha, max atom move = 1 1.03791e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25559 | 0.25559 | 0.25559 | 0.0 | 79.09 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 7.75 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 3.54 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.13 Other | | 0.03061 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 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 : 1434777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434777 -388.80856 -388.80856 151.11913 255.71329 24.314389 173.3297 -388.80856 0 1434800 -388.80931 -388.80931 14.513647 -10.157411 26.742053 26.956298 -388.80931 0 1434900 -388.80939 -388.80939 0.29939723 -1.2659247 5.3554718 -3.1913555 -388.80939 0 1435000 -388.80939 -388.80939 -0.45497277 -0.26328401 -0.71564783 -0.38598648 -388.80939 0 1435100 -388.80939 -388.80939 0.12760936 0.53039628 0.083153753 -0.23072194 -388.80939 0 1435200 -388.80939 -388.80939 0.0010460431 0.0016815866 -0.00070370019 0.0021602429 -388.80939 0 1435300 -388.80939 -388.80939 7.2322718e-05 6.6903752e-05 0.0001448698 5.1945983e-06 -388.80939 0 1435400 -388.80939 -388.80939 -5.2400024e-06 1.9330638e-05 4.7413434e-05 -8.2464079e-05 -388.80939 0 1435500 -388.80939 -388.80939 4.252163e-09 -1.3690794e-06 8.9291189e-07 4.8892398e-07 -388.80939 0 1435600 -388.80939 -388.80939 2.0562638e-09 -5.1696373e-09 -3.0938274e-09 1.4432256e-08 -388.80939 0 1435700 -388.80939 -388.80939 6.9267754e-10 6.4087871e-10 3.4694479e-09 -2.032294e-09 -388.80939 0 1435740 -388.80939 -388.80939 -2.5548558e-10 2.096404e-09 1.2971579e-09 -4.1600187e-09 -388.80939 0 Loop time of 0.507269 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 = -388.808559779 -388.809391003 -388.809391003 Force two-norm initial, final = 0.378527 6.66059e-12 Force max component initial, final = 0.304654 4.95691e-12 Final line search alpha, max atom move = 1 4.95691e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42476 | 0.42476 | 0.42476 | 0.0 | 83.74 Neigh | 0.012857 | 0.012857 | 0.012857 | 0.0 | 2.53 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05171 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1435740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435740 -388.80267 -388.80267 30.492421 77.929637 0.30521374 13.242412 -388.80267 0 1435800 -388.80273 -388.80273 0.60247255 0.33892656 0.88707157 0.58141952 -388.80273 0 1435866 -388.80273 -388.80273 -0.018168134 0.0027257391 0.0011663198 -0.058396461 -388.80273 0 Loop time of 0.06481 on 1 procs for 126 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 = -388.802670918 -388.802727555 -388.802727555 Force two-norm initial, final = 0.0976043 8.49672e-05 Force max component initial, final = 0.0928718 6.95975e-05 Final line search alpha, max atom move = 1 6.95975e-05 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055771 | 0.055771 | 0.055771 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 3.32 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.02 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.16 Other | | 0.006773 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 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 : 1435866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435866 -388.80573 -388.80573 -49.94547 -4.5591688 -32.403568 -112.87367 -388.80573 0 1435900 -388.80583 -388.80583 -1.6611238 4.2361219 -3.7710356 -5.4484577 -388.80583 0 1436000 -388.80585 -388.80585 -0.081068894 -0.069940884 0.033632716 -0.20689851 -388.80585 0 1436100 -388.80585 -388.80585 -0.020110143 -0.066014163 -0.0050935459 0.010777282 -388.80585 0 1436200 -388.80585 -388.80585 -0.057057509 -0.091248783 -0.067267563 -0.012656181 -388.80585 0 1436300 -388.80585 -388.80585 0.00034902322 0.00049168818 0.00051708634 3.8295133e-05 -388.80585 0 1436400 -388.80585 -388.80585 0.00039884918 0.0004589891 0.00036597525 0.00037158318 -388.80585 0 1436410 -388.80585 -388.80585 8.7316293e-05 4.756973e-05 9.0241257e-05 0.00012413789 -388.80585 0 Loop time of 0.300466 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.805725776 -388.805848312 -388.805848312 Force two-norm initial, final = 0.141708 5.19046e-07 Force max component initial, final = 0.134524 1.47953e-07 Final line search alpha, max atom move = 1 1.47953e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 83.23 Neigh | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.47 Comm | 0.01009 | 0.01009 | 0.01009 | 0.0 | 3.36 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.14 Other | | 0.02938 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1436410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436410 -388.82215 -388.82215 -206.20443 -279.76767 -62.694416 -276.15121 -388.82215 0 1436500 -388.82327 -388.82327 -4.5380617 -4.5904501 -1.1989793 -7.8247559 -388.82327 0 1436600 -388.8233 -388.8233 -0.10195746 0.2343975 -0.39195663 -0.14831326 -388.8233 0 1436700 -388.8233 -388.8233 -0.18744083 -0.22527434 -0.21388247 -0.12316569 -388.8233 0 1436800 -388.8233 -388.8233 -0.82097931 -1.375933 -0.6137129 -0.47329205 -388.8233 0 1436900 -388.8233 -388.8233 0.0067552721 0.0079842156 0.0065310841 0.0057505164 -388.8233 0 1437000 -388.8233 -388.8233 2.6569464e-06 1.9457835e-05 -6.2551888e-05 5.1064892e-05 -388.8233 0 1437100 -388.8233 -388.8233 2.6664225e-07 2.4240329e-06 -6.5441653e-06 4.9200592e-06 -388.8233 0 1437200 -388.8233 -388.8233 -1.0651567e-08 -1.151876e-07 5.1565546e-08 3.166735e-08 -388.8233 0 1437276 -388.8233 -388.8233 5.9197268e-10 1.6773077e-09 2.6099556e-09 -2.5113453e-09 -388.8233 0 Loop time of 0.47839 on 1 procs for 866 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 = -388.822145378 -388.823303118 -388.823303118 Force two-norm initial, final = 0.481811 6.92883e-12 Force max component initial, final = 0.333392 3.10858e-12 Final line search alpha, max atom move = 1 3.10858e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39535 | 0.39535 | 0.39535 | 0.0 | 82.64 Neigh | 0.020666 | 0.020666 | 0.020666 | 0.0 | 4.32 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.33 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.13 Other | | 0.04573 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1437276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437276 -388.85621 -388.85621 -172.01522 -155.32268 -63.880246 -296.84273 -388.85621 0 1437300 -388.85746 -388.85746 70.513939 106.11363 42.54811 62.880078 -388.85746 0 1437400 -388.85756 -388.85756 -0.77376258 1.0742873 -2.4828135 -0.91276153 -388.85756 0 1437500 -388.85756 -388.85756 -0.19183661 -0.1795441 -0.22367282 -0.17229293 -388.85756 0 1437600 -388.85756 -388.85756 -0.0012741765 0.039335929 0.021253884 -0.064412343 -388.85756 0 1437616 -388.85756 -388.85756 0.00026527776 0.00091162948 0.0014052591 -0.0015210553 -388.85756 0 Loop time of 0.190318 on 1 procs for 340 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 = -388.856212283 -388.857563044 -388.857563044 Force two-norm initial, final = 0.419688 6.02233e-06 Force max component initial, final = 0.353611 1.81191e-06 Final line search alpha, max atom move = 1 1.81191e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15538 | 0.15538 | 0.15538 | 0.0 | 81.64 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 5.38 Comm | 0.0064113 | 0.0064113 | 0.0064113 | 0.0 | 3.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.12 Other | | 0.01802 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437616 -388.90249 -388.90249 -142.50424 -46.891779 -68.562928 -312.05802 -388.90249 0 1437700 -388.90403 -388.90403 -13.39564 -6.9278923 -11.399951 -21.859075 -388.90403 0 1437800 -388.90406 -388.90406 0.52754753 0.29967992 0.42193486 0.86102781 -388.90406 0 1437900 -388.90406 -388.90406 0.55673341 0.49464228 0.57526441 0.60029355 -388.90406 0 1438000 -388.90406 -388.90406 -0.003039914 -0.0018422126 -0.0022502071 -0.0050273224 -388.90406 0 1438100 -388.90406 -388.90406 8.8542322e-06 -8.8582321e-06 1.118263e-05 2.4238299e-05 -388.90406 0 1438200 -388.90406 -388.90406 1.5396704e-06 1.6440249e-06 1.5345157e-06 1.4404706e-06 -388.90406 0 1438300 -388.90406 -388.90406 -1.2358101e-08 -4.1725639e-08 2.8677453e-08 -2.4026116e-08 -388.90406 0 1438400 -388.90406 -388.90406 -2.1192335e-09 -1.8318994e-09 -1.3171259e-09 -3.2086753e-09 -388.90406 0 1438430 -388.90406 -388.90406 -4.5120324e-09 -7.3315634e-09 -1.2146596e-08 5.942062e-09 -388.90406 0 Loop time of 0.462616 on 1 procs for 814 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 = -388.902492956 -388.904058374 -388.904058374 Force two-norm initial, final = 0.403458 1.86468e-11 Force max component initial, final = 0.371627 1.44611e-11 Final line search alpha, max atom move = 1 1.44611e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3728 | 0.3728 | 0.3728 | 0.0 | 80.58 Neigh | 0.030112 | 0.030112 | 0.030112 | 0.0 | 6.51 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 3.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.04314 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 106 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 : 1438430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438430 -388.95719 -388.95719 -174.55088 -65.333798 -88.903337 -369.4155 -388.95719 0 1438500 -388.95943 -388.95943 9.6562609 8.7052372 12.847524 7.4160211 -388.95943 0 1438600 -388.95949 -388.95949 -0.051508684 0.025785223 -0.28554811 0.10523683 -388.95949 0 1438700 -388.95949 -388.95949 -0.27994109 -0.13503411 -0.31444091 -0.39034824 -388.95949 0 1438800 -388.95949 -388.95949 0.052753275 0.10496025 0.032210788 0.02108879 -388.95949 0 1438900 -388.95949 -388.95949 -0.001843183 -0.024722918 0.013713609 0.0054797595 -388.95949 0 1439000 -388.95949 -388.95949 0.0013493289 0.0014091969 0.0012800281 0.0013587617 -388.95949 0 1439017 -388.95949 -388.95949 4.0372719e-06 8.7194228e-06 2.4392769e-06 9.5311602e-07 -388.95949 0 Loop time of 0.323416 on 1 procs for 587 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 = -388.957193056 -388.959491082 -388.959491082 Force two-norm initial, final = 0.482945 8.33605e-08 Force max component initial, final = 0.439828 2.07279e-08 Final line search alpha, max atom move = 1 2.07279e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26814 | 0.26814 | 0.26814 | 0.0 | 82.91 Neigh | 0.013092 | 0.013092 | 0.013092 | 0.0 | 4.05 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 3.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.13 Other | | 0.03096 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1439017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439017 -389.02338 -389.02338 -294.68804 -261.40821 -142.52295 -480.13296 -389.02338 0 1439100 -389.02708 -389.02708 5.2694486 13.015903 5.4981833 -2.7057409 -389.02708 0 1439200 -389.02717 -389.02717 -0.33153493 3.2332665 -1.9063763 -2.3214951 -389.02717 0 1439300 -389.02717 -389.02717 1.0537493 2.522631 -1.077831 1.7164478 -389.02717 0 1439400 -389.02717 -389.02717 -0.74190341 -0.44475618 -0.88948828 -0.89146579 -389.02717 0 1439500 -389.02717 -389.02717 0.0078957917 -0.095378946 -0.029802574 0.1488689 -389.02717 0 1439600 -389.02717 -389.02717 -0.0049743007 0.009284916 0.060506128 -0.084713946 -389.02717 0 1439700 -389.02717 -389.02717 -0.050061457 -0.04331913 -0.043585387 -0.063279855 -389.02717 0 1439800 -389.02717 -389.02717 -0.00047451205 -0.00048952489 -0.00068245877 -0.00025155248 -389.02717 0 1439900 -389.02717 -389.02717 -9.6966097e-08 -3.6919602e-07 5.4282469e-07 -4.6452697e-07 -389.02717 0 1439971 -389.02717 -389.02717 -3.9541426e-08 -4.1926851e-08 -4.6902058e-08 -2.979537e-08 -389.02717 0 Loop time of 0.523871 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 = -389.023377174 -389.027173333 -389.027173333 Force two-norm initial, final = 0.700786 1.20986e-10 Force max component initial, final = 0.571475 5.57962e-11 Final line search alpha, max atom move = 1 5.57962e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43591 | 0.43591 | 0.43591 | 0.0 | 83.21 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.72 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 3.31 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.14 Other | | 0.05029 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1439971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439971 -389.10117 -389.10117 -264.54689 -182.0818 -126.33836 -485.22052 -389.10117 0 1440000 -389.10528 -389.10528 9.7338114 -24.613367 40.096327 13.718474 -389.10528 0 1440100 -389.10569 -389.10569 2.028095 2.5888195 2.1769862 1.3184793 -389.10569 0 1440200 -389.10571 -389.10571 -0.1426392 -0.11248154 -0.18267625 -0.13275981 -389.10571 0 1440300 -389.10571 -389.10571 0.041616851 -0.014897403 0.16673608 -0.026988124 -389.10571 0 1440400 -389.10571 -389.10571 -0.03482441 -0.18927083 0.3227971 -0.23799949 -389.10571 0 1440500 -389.10571 -389.10571 -0.0017161296 -0.011767971 0.001278548 0.0053410339 -389.10571 0 1440600 -389.10571 -389.10571 -0.00039748287 -0.00019878671 -0.0010383999 4.4737973e-05 -389.10571 0 1440700 -389.10571 -389.10571 -8.8338806e-06 8.0486776e-07 3.4767726e-05 -6.2074236e-05 -389.10571 0 1440800 -389.10571 -389.10571 -4.1677343e-08 -2.2412243e-08 -4.0673625e-08 -6.194616e-08 -389.10571 0 1440856 -389.10571 -389.10571 -4.664879e-09 -2.0694033e-08 -2.1098999e-09 8.8092961e-09 -389.10571 0 Loop time of 0.499453 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101171524 -389.105709096 -389.105709096 Force two-norm initial, final = 0.668359 3.14929e-11 Force max component initial, final = 0.577273 2.46098e-11 Final line search alpha, max atom move = 1 2.46098e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40694 | 0.40694 | 0.40694 | 0.0 | 81.48 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 5.42 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.41 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.13 Other | | 0.04765 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440856 -389.18785 -389.18785 -322.01875 -139.92765 -95.826404 -730.30219 -389.18785 0 1440900 -389.19391 -389.19391 -8.1424528 -18.622615 22.786735 -28.591478 -389.19391 0 1441000 -389.19433 -389.19433 10.321375 3.9756973 16.564142 10.424286 -389.19433 0 1441100 -389.19435 -389.19435 -1.2824942 -0.91034019 -2.5890246 -0.34811785 -389.19435 0 1441200 -389.19435 -389.19435 -1.1077575 -2.1156421 -1.2123912 0.0047606485 -389.19435 0 1441300 -389.19435 -389.19435 -0.080273778 -0.067439662 -0.13716173 -0.036219947 -389.19435 0 1441400 -389.19435 -389.19435 -0.064938862 -0.043020791 -0.12193295 -0.029862846 -389.19435 0 1441500 -389.19435 -389.19435 -0.10333951 -0.12882133 -0.19741985 0.016222643 -389.19435 0 1441600 -389.19435 -389.19435 0.0073636639 0.011097614 0.011342141 -0.0003487641 -389.19435 0 1441700 -389.19435 -389.19435 -2.3166859e-06 6.0352509e-05 -3.6533054e-05 -3.0769513e-05 -389.19435 0 1441800 -389.19435 -389.19435 2.5370886e-07 1.310451e-07 4.9489015e-07 1.3519133e-07 -389.19435 0 1441900 -389.19435 -389.19435 4.0245736e-10 -3.0797691e-09 1.1757988e-09 3.1113424e-09 -389.19435 0 1441971 -389.19435 -389.19435 -6.1666267e-09 -3.8600803e-09 -3.5890045e-09 -1.1050795e-08 -389.19435 0 Loop time of 0.613463 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187852606 -389.19434621 -389.19434621 Force two-norm initial, final = 0.92124 1.48913e-11 Force max component initial, final = 0.868417 1.31435e-11 Final line search alpha, max atom move = 1 1.31435e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51271 | 0.51271 | 0.51271 | 0.0 | 83.58 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.19 Comm | 0.020389 | 0.020389 | 0.020389 | 0.0 | 3.32 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.14 Other | | 0.05982 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1441971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441971 -389.279 -389.279 -258.68359 -74.37405 -70.452352 -631.22436 -389.279 0 1442000 -389.28362 -389.28362 -12.971847 -21.153152 -12.913761 -4.8486264 -389.28362 0 1442100 -389.28414 -389.28414 -4.9826497 -3.8756368 -6.1744991 -4.8978133 -389.28414 0 1442200 -389.28414 -389.28414 -0.12938996 -0.20700116 -0.091966604 -0.089202112 -389.28414 0 1442300 -389.28414 -389.28414 -0.20419952 -0.19728078 -0.091532062 -0.32378571 -389.28414 0 1442400 -389.28414 -389.28414 -0.15687221 -0.13751699 -0.2270397 -0.10605995 -389.28414 0 1442500 -389.28414 -389.28414 0.00018145196 -0.0004323206 0.0019718039 -0.00099512744 -389.28414 0 1442600 -389.28414 -389.28414 4.3591476e-05 3.6955426e-05 4.493993e-05 4.8879072e-05 -389.28414 0 1442614 -389.28414 -389.28414 -3.613831e-05 -0.0001298562 -1.4553881e-05 3.5995148e-05 -389.28414 0 Loop time of 0.372713 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278996655 -389.28414075 -389.28414075 Force two-norm initial, final = 0.793198 1.68423e-07 Force max component initial, final = 0.750188 1.54248e-07 Final line search alpha, max atom move = 1 1.54248e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29927 | 0.29927 | 0.29927 | 0.0 | 80.29 Neigh | 0.025583 | 0.025583 | 0.025583 | 0.0 | 6.86 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 3.42 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03456 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1442614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442614 -389.3603 -389.3603 -193.4099 -56.322074 -41.701185 -482.20645 -389.3603 0 1442700 -389.3638 -389.3638 -8.7336768 5.304688 -11.791226 -19.714492 -389.3638 0 1442800 -389.36385 -389.36385 0.39884677 0.65382171 0.21825752 0.32446108 -389.36385 0 1442900 -389.36385 -389.36385 -0.30492524 -0.060316394 -0.61519138 -0.23926795 -389.36385 0 1443000 -389.36385 -389.36385 0.21563289 0.24463983 0.17795194 0.22430689 -389.36385 0 1443100 -389.36385 -389.36385 -3.1309174e-05 0.0010354452 -0.00046713394 -0.00066223876 -389.36385 0 1443200 -389.36385 -389.36385 -0.00056453883 -0.00077418786 -0.00050326328 -0.00041616535 -389.36385 0 1443300 -389.36385 -389.36385 4.932004e-07 3.9090069e-07 4.009114e-07 6.8778911e-07 -389.36385 0 1443400 -389.36385 -389.36385 -4.7171376e-09 -1.5361401e-08 -7.9363627e-09 9.1463509e-09 -389.36385 0 1443500 -389.36385 -389.36385 4.4235981e-09 2.5149357e-08 1.0855604e-08 -2.2734167e-08 -389.36385 0 1443600 -389.36385 -389.36385 -1.581684e-08 -2.2418683e-08 -1.4934676e-08 -1.009716e-08 -389.36385 0 1443676 -389.36385 -389.36385 6.8771865e-09 9.8621086e-09 7.5465041e-09 3.2229467e-09 -389.36385 0 Loop time of 0.599826 on 1 procs for 1062 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360297798 -389.363848199 -389.363848199 Force two-norm initial, final = 0.612887 1.55741e-11 Force max component initial, final = 0.572858 1.17114e-11 Final line search alpha, max atom move = 1 1.17114e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49609 | 0.49609 | 0.49609 | 0.0 | 82.71 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 4.38 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 3.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.05676 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443676 -389.42175 -389.42175 -120.21573 -51.958788 -6.5859881 -302.10241 -389.42175 0 1443700 -389.42354 -389.42354 -52.090495 -46.473632 -45.099697 -64.698156 -389.42354 0 1443800 -389.42371 -389.42371 -1.6435949 -0.80074767 -1.8964717 -2.2335653 -389.42371 0 1443900 -389.42371 -389.42371 0.67217336 0.49392121 1.1697933 0.35280556 -389.42371 0 1444000 -389.42371 -389.42371 0.10453013 0.037649623 0.47552736 -0.1995866 -389.42371 0 1444100 -389.42371 -389.42371 -0.0029518039 -0.014594969 0.032753375 -0.027013817 -389.42371 0 1444200 -389.42371 -389.42371 0.0038601342 -0.019348773 -0.025678232 0.056607407 -389.42371 0 1444278 -389.42371 -389.42371 0.0039588827 -0.04629663 0.040389471 0.017783807 -389.42371 0 Loop time of 0.344418 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421752528 -389.423710407 -389.423710407 Force two-norm initial, final = 0.396267 7.8375e-05 Force max component initial, final = 0.358794 5.49707e-05 Final line search alpha, max atom move = 1 5.49707e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2793 | 0.2793 | 0.2793 | 0.0 | 81.09 Neigh | 0.020926 | 0.020926 | 0.020926 | 0.0 | 6.08 Comm | 0.011651 | 0.011651 | 0.011651 | 0.0 | 3.38 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.13 Other | | 0.03204 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 74 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 : 1444278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444278 -389.45524 -389.45524 -53.671981 -34.506004 -40.796016 -85.713923 -389.45524 0 1444300 -389.45578 -389.45578 6.2466788 8.6301359 0.48060392 9.6292967 -389.45578 0 1444400 -389.4558 -389.4558 -0.20799502 -0.028491023 -0.41358714 -0.1819069 -389.4558 0 1444500 -389.4558 -389.4558 0.013434227 -0.022743215 0.026936095 0.036109801 -389.4558 0 1444600 -389.4558 -389.4558 -0.012698676 -0.014444776 -0.020338233 -0.0033130199 -389.4558 0 1444700 -389.4558 -389.4558 0.00016428244 0.0001888155 0.00022604912 7.7982708e-05 -389.4558 0 1444800 -389.4558 -389.4558 -3.9304829e-05 -8.5586654e-06 -6.8890596e-05 -4.0465225e-05 -389.4558 0 1444900 -389.4558 -389.4558 -3.577269e-07 -1.8527543e-06 1.8545962e-07 5.94114e-07 -389.4558 0 1445000 -389.4558 -389.4558 -2.3153533e-08 -9.2378975e-08 2.9721053e-08 -6.802677e-09 -389.4558 0 1445069 -389.4558 -389.4558 2.314166e-09 8.7717353e-10 2.393604e-09 3.6717204e-09 -389.4558 0 Loop time of 0.429589 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455244722 -389.455802037 -389.455802037 Force two-norm initial, final = 0.149809 1.00692e-11 Force max component initial, final = 0.10178 4.35996e-12 Final line search alpha, max atom move = 1 4.35996e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36549 | 0.36549 | 0.36549 | 0.0 | 85.08 Neigh | 0.0078712 | 0.0078712 | 0.0078712 | 0.0 | 1.83 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 3.23 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.14 Other | | 0.04169 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1445069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445069 -389.45504 -389.45504 -20.315466 26.731221 -14.533419 -73.1442 -389.45504 0 1445100 -389.45511 -389.45511 2.0161026 -0.57213583 2.6888283 3.9316154 -389.45511 0 1445200 -389.45511 -389.45511 -0.56384212 -0.37255868 -0.83473906 -0.48422862 -389.45511 0 1445227 -389.45511 -389.45511 0.099398676 0.09136463 0.11365886 0.09317254 -389.45511 0 Loop time of 0.0938141 on 1 procs for 158 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 = -389.455043819 -389.455109647 -389.455109647 Force two-norm initial, final = 0.0984775 0.000215403 Force max component initial, final = 0.0868469 0.000134947 Final line search alpha, max atom move = 1 0.000134947 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074154 | 0.074154 | 0.074154 | 0.0 | 79.04 Neigh | 0.0078297 | 0.0078297 | 0.0078297 | 0.0 | 8.35 Comm | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 3.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.12 Other | | 0.008483 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1445227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445227 -389.4189 -389.4189 115.0245 133.15272 39.3614 172.55937 -389.4189 0 1445300 -389.42014 -389.42014 -13.044438 -21.532222 -7.8962042 -9.7048889 -389.42014 0 1445400 -389.42014 -389.42014 0.73712535 1.7217968 -0.095471598 0.58505086 -389.42014 0 1445500 -389.42014 -389.42014 0.66087038 0.63743314 0.84435644 0.50082156 -389.42014 0 1445600 -389.42014 -389.42014 0.11187096 -0.19257411 0.39616564 0.13202135 -389.42014 0 1445700 -389.42014 -389.42014 -0.0037846098 0.0010589253 -0.0092911764 -0.0031215783 -389.42014 0 1445800 -389.42014 -389.42014 -0.00082039523 0.0012848418 -0.0016047886 -0.0021412389 -389.42014 0 1445854 -389.42014 -389.42014 -0.00020006731 -0.00033621788 -0.00012899451 -0.00013498955 -389.42014 0 Loop time of 0.3425 on 1 procs for 627 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 = -389.418895061 -389.420141914 -389.420141914 Force two-norm initial, final = 0.300315 9.43027e-07 Force max component initial, final = 0.204879 3.99228e-07 Final line search alpha, max atom move = 1 3.99228e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 84.81 Neigh | 0.0073271 | 0.0073271 | 0.0073271 | 0.0 | 2.14 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 3.21 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03318 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1445854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445854 -389.35346 -389.35346 151.34831 87.213173 -1.1325975 367.96436 -389.35346 0 1445900 -389.35613 -389.35613 -5.3784577 -4.4697152 -0.48697268 -11.178685 -389.35613 0 1446000 -389.35617 -389.35617 -3.8663995 -3.7330556 -4.3303779 -3.5357648 -389.35617 0 1446100 -389.35617 -389.35617 0.33520681 0.74342234 0.69682454 -0.43462645 -389.35617 0 1446200 -389.35617 -389.35617 0.48689376 0.28031778 0.34410683 0.83625666 -389.35617 0 1446300 -389.35617 -389.35617 -0.010047547 0.074832017 -0.062575045 -0.042399615 -389.35617 0 1446400 -389.35617 -389.35617 0.00016775695 0.00022695539 0.0001706419 0.00010567356 -389.35617 0 1446500 -389.35617 -389.35617 -2.60473e-05 -5.4904712e-05 -1.7706282e-05 -5.5309052e-06 -389.35617 0 1446600 -389.35617 -389.35617 -2.0215303e-06 -1.4934549e-06 -3.0828137e-06 -1.4883224e-06 -389.35617 0 1446700 -389.35617 -389.35617 1.2118421e-08 1.9118653e-08 8.1536343e-09 9.082976e-09 -389.35617 0 1446707 -389.35617 -389.35617 -1.347267e-09 1.04684e-09 -3.4179701e-09 -1.670671e-09 -389.35617 0 Loop time of 0.479742 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 = -389.353462628 -389.356174146 -389.356174146 Force two-norm initial, final = 0.494039 7.11272e-12 Force max component initial, final = 0.436943 4.05967e-12 Final line search alpha, max atom move = 1 4.05967e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 82.69 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 4.26 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 3.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.13 Other | | 0.04587 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1446707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446707 -389.26821 -389.26821 200.66926 48.950092 44.01078 509.04692 -389.26821 0 1446800 -389.27222 -389.27222 0.26057935 -3.34219 0.88842534 3.2355027 -389.27222 0 1446900 -389.27224 -389.27224 0.39349978 0.51708579 0.18768867 0.47572487 -389.27224 0 1447000 -389.27224 -389.27224 -0.0069052712 -0.0053929636 -0.002136845 -0.013186005 -389.27224 0 1447100 -389.27224 -389.27224 -2.5760806e-05 -8.3888956e-05 -3.4179908e-05 4.0786445e-05 -389.27224 0 1447200 -389.27224 -389.27224 -5.7052842e-06 -5.7504421e-06 -5.7506845e-06 -5.6147258e-06 -389.27224 0 1447300 -389.27224 -389.27224 -2.6879097e-10 -1.790114e-08 -3.2705535e-09 2.0365321e-08 -389.27224 0 1447314 -389.27224 -389.27224 -3.9972311e-08 -4.0181016e-08 -3.6556198e-08 -4.3179719e-08 -389.27224 0 Loop time of 0.358867 on 1 procs for 607 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 = -389.268209179 -389.272238435 -389.272238435 Force two-norm initial, final = 0.657134 8.55574e-11 Force max component initial, final = 0.60459 5.1277e-11 Final line search alpha, max atom move = 1 5.1277e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28343 | 0.28343 | 0.28343 | 0.0 | 78.98 Neigh | 0.029391 | 0.029391 | 0.029391 | 0.0 | 8.19 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 3.51 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.12 Other | | 0.03292 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447314 -389.17227 -389.17227 236.68116 36.881244 74.787462 598.37476 -389.17227 0 1447400 -389.17714 -389.17714 -13.419875 -18.963612 -6.7900119 -14.506001 -389.17714 0 1447500 -389.1772 -389.1772 1.4678193 0.093954147 3.7753695 0.53413435 -389.1772 0 1447600 -389.1772 -389.1772 0.24966453 0.21500259 0.36201061 0.1719804 -389.1772 0 1447700 -389.1772 -389.1772 -0.0043869679 0.001277325 0.0017339096 -0.016172138 -389.1772 0 1447800 -389.1772 -389.1772 -0.00065708547 0.0031782498 -0.0032956516 -0.0018538546 -389.1772 0 1447900 -389.1772 -389.1772 -2.8235597e-05 -2.9466043e-06 -6.6499133e-05 -1.5261054e-05 -389.1772 0 1447927 -389.1772 -389.1772 9.5147098e-06 1.8740313e-05 6.1595344e-06 3.6442821e-06 -389.1772 0 Loop time of 0.360742 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172265444 -389.177197982 -389.177197982 Force two-norm initial, final = 0.76496 9.28195e-08 Force max component initial, final = 0.71087 2.28822e-08 Final line search alpha, max atom move = 1 2.28822e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28702 | 0.28702 | 0.28702 | 0.0 | 79.56 Neigh | 0.027616 | 0.027616 | 0.027616 | 0.0 | 7.66 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 3.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03309 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1447927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447927 -389.07458 -389.07458 276.2872 77.756104 105.48 645.62549 -389.07458 0 1448000 -389.0799 -389.0799 1.7591239 -28.652643 -6.3911404 40.321156 -389.0799 0 1448100 -389.07999 -389.07999 3.5730472 6.676469 0.30320724 3.7394654 -389.07999 0 1448200 -389.07999 -389.07999 0.13792653 0.18670669 0.17684762 0.050225291 -389.07999 0 1448300 -389.08 -389.08 -0.0054762548 0.040455134 -0.028683082 -0.028200816 -389.08 0 1448400 -389.08 -389.08 0.00023713607 0.00060443597 -0.00050548439 0.00061245664 -389.08 0 1448500 -389.08 -389.08 -1.0548334e-05 -1.631394e-05 -5.1241667e-06 -1.0206894e-05 -389.08 0 1448600 -389.08 -389.08 -2.6812846e-08 -2.3132109e-08 -3.8175539e-08 -1.9130889e-08 -389.08 0 1448700 -389.08 -389.08 3.632196e-09 -1.0214681e-08 1.7870042e-08 3.2412267e-09 -389.08 0 1448738 -389.08 -389.08 -3.0590641e-09 -2.7059682e-09 -2.6987499e-09 -3.7724741e-09 -389.08 0 Loop time of 0.469669 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074577215 -389.079995015 -389.079995015 Force two-norm initial, final = 0.826972 9.22314e-12 Force max component initial, final = 0.767253 4.4826e-12 Final line search alpha, max atom move = 1 4.4826e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37906 | 0.37906 | 0.37906 | 0.0 | 80.71 Neigh | 0.030822 | 0.030822 | 0.030822 | 0.0 | 6.56 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04327 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 108 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 : 1448738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448738 -388.98441 -388.98441 345.69904 199.50682 148.21299 689.37731 -388.98441 0 1448800 -388.99039 -388.99039 -42.935162 -38.556268 -12.616574 -77.632646 -388.99039 0 1448900 -388.99055 -388.99055 2.7253168 1.4005549 2.7475156 4.0278799 -388.99055 0 1449000 -388.99055 -388.99055 -0.58290824 -0.5779326 -0.65623293 -0.51455918 -388.99055 0 1449100 -388.99055 -388.99055 0.015281508 0.014968566 0.023455953 0.0074200054 -388.99055 0 1449200 -388.99055 -388.99055 0.0058883697 0.005339961 0.0061792595 0.0061458887 -388.99055 0 1449300 -388.99055 -388.99055 8.6224872e-05 -6.8030816e-05 0.00013703842 0.00018966701 -388.99055 0 1449400 -388.99055 -388.99055 7.2401937e-05 9.1781427e-05 6.8904958e-05 5.6519424e-05 -388.99055 0 1449433 -388.99055 -388.99055 -3.7668775e-07 -4.5061566e-07 -7.1550556e-07 3.6057967e-08 -388.99055 0 Loop time of 0.413212 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984405482 -388.990553506 -388.990553506 Force two-norm initial, final = 0.910209 8.49109e-09 Force max component initial, final = 0.81959 2.09971e-09 Final line search alpha, max atom move = 1 2.09971e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32415 | 0.32415 | 0.32415 | 0.0 | 78.45 Neigh | 0.037153 | 0.037153 | 0.037153 | 0.0 | 8.99 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 3.48 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.13 Other | | 0.03693 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449433 -388.91197 -388.91197 366.61869 268.89376 160.21575 670.74657 -388.91197 0 1449500 -388.91764 -388.91764 -151.70563 -63.75114 -217.00597 -174.35977 -388.91764 0 1449600 -388.91794 -388.91794 -2.8667697 -3.3064313 -0.078190938 -5.2156868 -388.91794 0 1449700 -388.918 -388.918 0.0016523543 -1.756341 0.94681819 0.81447986 -388.918 0 1449800 -388.918 -388.918 0.068449517 0.28727811 -0.29107053 0.20914097 -388.918 0 1449814 -388.918 -388.918 0.062025421 0.055933182 0.069819157 0.060323923 -388.918 0 Loop time of 0.236558 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911967931 -388.918001704 -388.918001704 Force two-norm initial, final = 0.912151 0.000138099 Force max component initial, final = 0.797908 8.31242e-05 Final line search alpha, max atom move = 1 8.31242e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17787 | 0.17787 | 0.17787 | 0.0 | 75.19 Neigh | 0.029505 | 0.029505 | 0.029505 | 0.0 | 12.47 Comm | 0.0085468 | 0.0085468 | 0.0085468 | 0.0 | 3.61 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.02032 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 104 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 : 1449814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449814 -388.85656 -388.85656 220.75732 59.804696 89.808313 512.65895 -388.85656 0 1449900 -388.86046 -388.86046 -29.606328 -66.850341 -20.829572 -1.1390718 -388.86046 0 1450000 -388.86051 -388.86051 0.74898379 -0.67978407 0.97259467 1.9541408 -388.86051 0 1450100 -388.86051 -388.86051 -0.24107813 0.045086197 -0.35043893 -0.41788165 -388.86051 0 1450200 -388.86051 -388.86051 3.6618631e-05 -0.00032753534 0.00081156505 -0.00037417382 -388.86051 0 1450300 -388.86051 -388.86051 0.0032918966 0.0013834561 0.0032638588 0.0052283748 -388.86051 0 1450400 -388.86051 -388.86051 8.9393009e-06 1.3717119e-05 1.3651618e-05 -5.5083388e-07 -388.86051 0 1450500 -388.86051 -388.86051 1.8006455e-07 1.1312254e-06 4.9865187e-08 -6.4089689e-07 -388.86051 0 1450600 -388.86051 -388.86051 6.6671514e-08 5.6947503e-08 7.3430985e-08 6.9636053e-08 -388.86051 0 1450700 -388.86051 -388.86051 4.7155359e-10 -4.3279745e-09 7.8339355e-09 -2.0913002e-09 -388.86051 0 1450741 -388.86051 -388.86051 7.7022892e-10 1.076175e-09 5.6276026e-10 6.7175151e-10 -388.86051 0 Loop time of 0.523053 on 1 procs for 927 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 = -388.856559751 -388.86050781 -388.86050781 Force two-norm initial, final = 0.646865 2.1059e-12 Force max component initial, final = 0.610262 1.2819e-12 Final line search alpha, max atom move = 1 1.2819e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 82.53 Neigh | 0.024232 | 0.024232 | 0.024232 | 0.0 | 4.63 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.31 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.13 Other | | 0.04903 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 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 : 1450741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450741 -388.81431 -388.81431 196.46806 103.91513 70.159419 415.32964 -388.81431 0 1450800 -388.8165 -388.8165 24.772542 13.803171 18.815021 41.699433 -388.8165 0 1450900 -388.81665 -388.81665 4.5801078 3.8987124 4.2119031 5.6297078 -388.81665 0 1451000 -388.81666 -388.81666 -0.90471666 -0.038096737 -1.4295154 -1.2465378 -388.81666 0 1451100 -388.81666 -388.81666 0.051906 0.18142561 0.10355771 -0.12926532 -388.81666 0 1451200 -388.81666 -388.81666 -0.030183029 0.0059059632 -0.050690891 -0.045764159 -388.81666 0 1451300 -388.81666 -388.81666 -0.014871362 0.014747613 -0.043457549 -0.01590415 -388.81666 0 1451400 -388.81666 -388.81666 -0.0041708004 -0.0030358576 -0.0061499904 -0.0033265531 -388.81666 0 1451439 -388.81666 -388.81666 0.0010570734 -0.0037516546 0.004137117 0.0027857578 -388.81666 0 Loop time of 0.409368 on 1 procs for 698 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 = -388.81431307 -388.816662788 -388.816662788 Force two-norm initial, final = 0.534108 7.49415e-06 Force max component initial, final = 0.494674 4.93001e-06 Final line search alpha, max atom move = 1 4.93001e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3241 | 0.3241 | 0.3241 | 0.0 | 79.17 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 8.18 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.44 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.0371 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1451439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451439 -388.78587 -388.78587 160.02006 221.7835 38.072524 220.20416 -388.78587 0 1451500 -388.78706 -388.78706 -6.2989786 -14.436591 -17.24917 12.788825 -388.78706 0 1451600 -388.7871 -388.7871 1.7827927 3.1267231 2.0947582 0.12689691 -388.7871 0 1451700 -388.78711 -388.78711 0.10272821 0.23974215 0.08969754 -0.021255056 -388.78711 0 1451800 -388.78711 -388.78711 0.36807203 0.26910202 0.46877098 0.3663431 -388.78711 0 1451900 -388.78711 -388.78711 0.00048034595 -0.0045935 0.00096087784 0.00507366 -388.78711 0 1452000 -388.78711 -388.78711 0.00036506826 0.0008999405 -0.0016126188 0.0018078831 -388.78711 0 1452008 -388.78711 -388.78711 9.8069093e-05 0.00010200999 0.00013868818 5.3509108e-05 -388.78711 0 Loop time of 0.323535 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78587416 -388.78710529 -388.78710529 Force two-norm initial, final = 0.388487 4.66744e-07 Force max component initial, final = 0.264256 1.65327e-07 Final line search alpha, max atom move = 1 1.65327e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26478 | 0.26478 | 0.26478 | 0.0 | 81.84 Neigh | 0.01682 | 0.01682 | 0.01682 | 0.0 | 5.20 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 3.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.13 Other | | 0.03056 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452008 -388.7739 -388.7739 117.81793 221.31633 23.804677 108.33277 -388.7739 0 1452100 -388.77432 -388.77432 -0.22805951 -0.38023224 -0.44580606 0.14185975 -388.77432 0 1452200 -388.77432 -388.77432 0.23957098 0.50114186 0.081032169 0.13653891 -388.77432 0 1452300 -388.77432 -388.77432 0.3173646 0.56374629 -0.057298008 0.4456455 -388.77432 0 1452395 -388.77432 -388.77432 -0.0074041901 0.0013968784 -0.017431132 -0.0061783167 -388.77432 0 Loop time of 0.21204 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773900672 -388.774319015 -388.774319015 Force two-norm initial, final = 0.300671 5.74594e-05 Force max component initial, final = 0.263788 2.0783e-05 Final line search alpha, max atom move = 1 2.0783e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18048 | 0.18048 | 0.18048 | 0.0 | 85.12 Neigh | 0.0034862 | 0.0034862 | 0.0034862 | 0.0 | 1.64 Comm | 0.0068893 | 0.0068893 | 0.0068893 | 0.0 | 3.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.12 Other | | 0.02088 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 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 : 1452395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452395 -388.77261 -388.77261 -26.366829 1.8322993 -16.572617 -64.360169 -388.77261 0 1452400 -388.77261 -388.77261 -24.432852 -11.72434 -18.206233 -43.367982 -388.77261 0 1452500 -388.77263 -388.77263 -0.00053287351 -0.29168908 0.16648985 0.12360061 -388.77263 0 1452600 -388.77263 -388.77263 -0.13164869 0.016996979 -0.19243426 -0.2195088 -388.77263 0 1452700 -388.77263 -388.77263 -0.093732269 0.11531421 -0.24052021 -0.1559908 -388.77263 0 1452800 -388.77263 -388.77263 0.20989385 0.2473897 0.075221062 0.30707078 -388.77263 0 1452900 -388.77263 -388.77263 0.00034443885 -0.0014241956 0.00083405043 0.0016234617 -388.77263 0 1453000 -388.77263 -388.77263 -6.5230033e-06 -2.2008179e-05 5.491577e-05 -5.2476602e-05 -388.77263 0 1453100 -388.77263 -388.77263 -8.8502254e-08 -3.4512126e-08 -1.8103531e-07 -4.9959324e-08 -388.77263 0 1453200 -388.77263 -388.77263 -3.236263e-09 9.2126514e-10 -1.4734468e-08 4.1044141e-09 -388.77263 0 1453201 -388.77263 -388.77263 1.3104755e-07 -8.9164352e-10 5.7785155e-07 -1.8381725e-07 -388.77263 0 Loop time of 0.429648 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772605866 -388.772632276 -388.772632276 Force two-norm initial, final = 0.0795469 7.31795e-10 Force max component initial, final = 0.0767281 6.88854e-10 Final line search alpha, max atom move = 1 6.88854e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36847 | 0.36847 | 0.36847 | 0.0 | 85.76 Neigh | 0.0035062 | 0.0035062 | 0.0035062 | 0.0 | 0.82 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 3.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.04303 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1453201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453201 -388.78112 -388.78112 -137.49614 -156.541 -59.577922 -196.3695 -388.78112 0 1453300 -388.78169 -388.78169 -0.97655584 -8.1029597 1.4201449 3.7531473 -388.78169 0 1453400 -388.7817 -388.7817 0.54027181 0.032276925 1.03199 0.55654847 -388.7817 0 1453500 -388.7817 -388.7817 0.27877592 0.49854083 0.0018264404 0.33596049 -388.7817 0 1453600 -388.7817 -388.7817 -0.095538283 -0.073467846 -0.10311941 -0.11002759 -388.7817 0 1453700 -388.7817 -388.7817 0.0075135355 -0.0020489686 0.039195835 -0.01460626 -388.7817 0 1453800 -388.7817 -388.7817 -5.6468166e-05 -8.401412e-06 -0.00044999722 0.00028899413 -388.7817 0 1453805 -388.7817 -388.7817 0.00016425333 0.0041038206 0.0030423513 -0.0066534119 -388.7817 0 Loop time of 0.331844 on 1 procs for 604 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 = -388.781116253 -388.781697861 -388.781697861 Force two-norm initial, final = 0.312302 1.00965e-05 Force max component initial, final = 0.234093 7.93114e-06 Final line search alpha, max atom move = 1 7.93114e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27566 | 0.27566 | 0.27566 | 0.0 | 83.07 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 3.67 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 3.35 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.0324 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453805 -388.80657 -388.80657 -213.05506 -252.9501 -76.830798 -309.38429 -388.80657 0 1453900 -388.80815 -388.80815 -14.399675 -21.013451 -8.5404981 -13.645075 -388.80815 0 1454000 -388.80815 -388.80815 0.82540742 0.20371936 2.0335316 0.23897133 -388.80815 0 1454100 -388.80815 -388.80815 0.65335813 -0.24826792 2.0008394 0.20750288 -388.80815 0 1454200 -388.80816 -388.80816 0.82042409 0.76316655 2.3137308 -0.6156251 -388.80816 0 1454300 -388.80816 -388.80816 0.11840185 0.12181677 0.11371913 0.11966964 -388.80816 0 1454347 -388.80816 -388.80816 -0.029138222 -0.057440178 -0.0062903477 -0.023684139 -388.80816 0 Loop time of 0.310774 on 1 procs for 542 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 = -388.806572174 -388.808156838 -388.808156838 Force two-norm initial, final = 0.495655 9.03914e-05 Force max component initial, final = 0.368716 6.84444e-05 Final line search alpha, max atom move = 1 6.84444e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24792 | 0.24792 | 0.24792 | 0.0 | 79.77 Neigh | 0.022682 | 0.022682 | 0.022682 | 0.0 | 7.30 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 3.52 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.13 Other | | 0.02878 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1454347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454347 -388.84817 -388.84817 -174.85595 -124.30502 -74.473812 -325.78903 -388.84817 0 1454400 -388.84984 -388.84984 -7.4807497 -2.8107653 -8.9321264 -10.699357 -388.84984 0 1454500 -388.8499 -388.8499 -4.3621329 -1.7586684 -12.072753 0.74502253 -388.8499 0 1454600 -388.8499 -388.8499 -2.8955661 -4.4897318 -5.0674554 0.87048874 -388.8499 0 1454700 -388.84991 -388.84991 9.278088 8.7788326 6.5576115 12.49782 -388.84991 0 1454800 -388.84991 -388.84991 -0.24240397 -0.23630007 -0.20047974 -0.2904321 -388.84991 0 1454900 -388.84991 -388.84991 -0.00026131253 2.1064004e-05 0.00030354158 -0.0011085432 -388.84991 0 1455000 -388.84991 -388.84991 -1.6458234e-05 -0.00040395083 2.140212e-05 0.00033317401 -388.84991 0 1455100 -388.84991 -388.84991 -4.3835031e-07 -3.5806029e-06 3.5445594e-06 -1.2790074e-06 -388.84991 0 1455102 -388.84991 -388.84991 -6.0802085e-06 -3.1024111e-06 -1.0196697e-05 -4.941517e-06 -388.84991 0 Loop time of 0.434591 on 1 procs for 755 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 = -388.848168471 -388.849907932 -388.849907932 Force two-norm initial, final = 0.441661 1.49073e-08 Force max component initial, final = 0.388116 1.21427e-08 Final line search alpha, max atom move = 1 1.21427e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 79.26 Neigh | 0.033957 | 0.033957 | 0.033957 | 0.0 | 7.81 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 3.48 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.13 Other | | 0.04037 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455102 -388.90032 -388.90032 -165.7825 -58.538817 -83.383518 -355.42516 -388.90032 0 1455200 -388.90243 -388.90243 3.7054505 4.1738205 -1.4103535 8.3528843 -388.90243 0 1455300 -388.90243 -388.90243 0.16353762 0.28002222 0.069753406 0.14083725 -388.90243 0 1455400 -388.90243 -388.90243 0.050540556 0.090619941 0.02545863 0.035543098 -388.90243 0 1455500 -388.90243 -388.90243 -0.21100411 -0.2785975 -0.20514699 -0.14926784 -388.90243 0 1455600 -388.90243 -388.90243 2.6231637e-05 0.021743563 -0.014316962 -0.0073479053 -388.90243 0 1455700 -388.90243 -388.90243 -0.00036438175 -0.00043945793 -0.00032401134 -0.00032967597 -388.90243 0 1455800 -388.90243 -388.90243 -2.9457474e-07 3.9374934e-06 -6.1440905e-06 1.3228728e-06 -388.90243 0 1455900 -388.90243 -388.90243 -1.2178259e-08 -8.5551317e-09 -1.5961313e-08 -1.2018334e-08 -388.90243 0 1456000 -388.90243 -388.90243 -3.1559407e-09 -2.1941147e-09 -2.6279646e-10 -7.010911e-09 -388.90243 0 1456014 -388.90243 -388.90243 2.1989054e-09 4.2184873e-09 2.1210446e-09 2.5718409e-10 -388.90243 0 Loop time of 0.496022 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900319391 -388.902434633 -388.902434633 Force two-norm initial, final = 0.462482 6.52562e-12 Force max component initial, final = 0.423293 5.02249e-12 Final line search alpha, max atom move = 1 5.02249e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41548 | 0.41548 | 0.41548 | 0.0 | 83.76 Neigh | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.08 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 3.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.14 Other | | 0.04822 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1456014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456014 -388.96126 -388.96126 -250.83979 -184.18602 -120.95689 -447.37645 -388.96126 0 1456100 -388.9646 -388.9646 -0.93366794 -2.1858738 0.33671896 -0.95184902 -388.9646 0 1456200 -388.96464 -388.96464 -0.74071249 -0.51356772 -0.80758275 -0.90098699 -388.96464 0 1456300 -388.96464 -388.96464 -0.020256937 0.025980159 -0.040186707 -0.046564264 -388.96464 0 1456400 -388.96464 -388.96464 -0.24051931 -0.25560365 -0.10999551 -0.35595877 -388.96464 0 1456500 -388.96464 -388.96464 0.0054408764 0.0071967425 0.0028701809 0.0062557059 -388.96464 0 1456517 -388.96464 -388.96464 -0.0010229823 -0.0012620367 -0.0010200666 -0.00078684365 -388.96464 0 Loop time of 0.281858 on 1 procs for 503 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 = -388.9612644 -388.964642832 -388.964642832 Force two-norm initial, final = 0.62076 3.574e-06 Force max component initial, final = 0.532652 1.50216e-06 Final line search alpha, max atom move = 1 1.50216e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22949 | 0.22949 | 0.22949 | 0.0 | 81.42 Neigh | 0.015735 | 0.015735 | 0.015735 | 0.0 | 5.58 Comm | 0.0096557 | 0.0096557 | 0.0096557 | 0.0 | 3.43 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.13 Other | | 0.02655 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1456517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456517 -389.03582 -389.03582 -300.35571 -253.05152 -135.04516 -512.97047 -389.03582 0 1456600 -389.04014 -389.04014 -27.81602 -38.037208 -29.810963 -15.59989 -389.04014 0 1456700 -389.04022 -389.04022 -0.29967594 -0.32555876 -0.15873575 -0.41473331 -389.04022 0 1456800 -389.04022 -389.04022 0.70989503 0.7484444 1.1868627 0.19437795 -389.04022 0 1456900 -389.04022 -389.04022 -0.04396094 -0.76612306 0.24988529 0.38435495 -389.04022 0 1457000 -389.04022 -389.04022 -0.020553648 0.059360657 0.040359408 -0.16138101 -389.04022 0 1457100 -389.04022 -389.04022 0.094236123 0.096105211 0.091945726 0.094657432 -389.04022 0 1457103 -389.04022 -389.04022 0.11529285 0.12319239 0.12163072 0.10105544 -389.04022 0 Loop time of 0.339881 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035819416 -389.040222682 -389.040222682 Force two-norm initial, final = 0.731467 0.00024237 Force max component initial, final = 0.610497 0.00014657 Final line search alpha, max atom move = 1 0.00014657 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26778 | 0.26778 | 0.26778 | 0.0 | 78.79 Neigh | 0.02853 | 0.02853 | 0.02853 | 0.0 | 8.39 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 3.51 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.13 Other | | 0.03112 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1457103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457103 -389.1206 -389.1206 -328.78511 -189.89268 -102.23707 -694.22557 -389.1206 0 1457200 -389.12716 -389.12716 -15.809962 -12.471282 -5.1787049 -29.779899 -389.12716 0 1457300 -389.12724 -389.12724 -9.5661574 -8.0387307 -13.177106 -7.4826356 -389.12724 0 1457400 -389.12725 -389.12725 4.7598504 1.8831431 5.2970267 7.0993815 -389.12725 0 1457500 -389.12725 -389.12725 -0.3376535 -0.45719091 -0.0010412408 -0.55472835 -389.12725 0 1457600 -389.12725 -389.12725 -0.040633461 -0.021935757 -0.026176618 -0.073788007 -389.12725 0 1457700 -389.12725 -389.12725 -0.015425695 -0.0077497096 -0.011391712 -0.027135663 -389.12725 0 1457705 -389.12725 -389.12725 0.0095326413 0.0050310628 0.005102196 0.018464665 -389.12725 0 Loop time of 0.352861 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120600348 -389.127251608 -389.127251608 Force two-norm initial, final = 0.895321 2.93324e-05 Force max component initial, final = 0.825832 2.19684e-05 Final line search alpha, max atom move = 1 2.19684e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27871 | 0.27871 | 0.27871 | 0.0 | 78.99 Neigh | 0.028467 | 0.028467 | 0.028467 | 0.0 | 8.07 Comm | 0.012332 | 0.012332 | 0.012332 | 0.0 | 3.49 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03283 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 1457705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457705 -389.2159 -389.2159 -290.65998 -96.658778 -69.327909 -705.99325 -389.2159 0 1457800 -389.2221 -389.2221 -68.96793 -123.75008 -66.956417 -16.197293 -389.2221 0 1457900 -389.22215 -389.22215 -0.13017846 -0.1579014 -0.19635782 -0.036276154 -389.22215 0 1458000 -389.22215 -389.22215 -0.27375351 -0.29299216 -0.37263367 -0.15563469 -389.22215 0 1458100 -389.22215 -389.22215 0.014377688 0.0067197358 0.019545837 0.016867492 -389.22215 0 1458200 -389.22215 -389.22215 -0.0008449642 -0.0015062772 0.0016595687 -0.0026881841 -389.22215 0 1458241 -389.22215 -389.22215 9.3960374e-05 0.00024023295 -2.6152829e-05 6.7800998e-05 -389.22215 0 Loop time of 0.308508 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215899273 -389.222153611 -389.222153611 Force two-norm initial, final = 0.884075 5.07755e-07 Force max component initial, final = 0.839319 2.85432e-07 Final line search alpha, max atom move = 1 2.85432e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24257 | 0.24257 | 0.24257 | 0.0 | 78.63 Neigh | 0.025359 | 0.025359 | 0.025359 | 0.0 | 8.22 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.59 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.13 Other | | 0.02905 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458241 -389.30882 -389.30882 -228.70853 -55.854618 -42.51297 -587.758 -389.30882 0 1458300 -389.31346 -389.31346 0.7322231 2.7912613 3.0080825 -3.6026746 -389.31346 0 1458400 -389.31358 -389.31358 -0.76618617 -2.644048 -1.7591202 2.1046097 -389.31358 0 1458500 -389.31359 -389.31359 -0.38337854 -0.46977167 -0.32466168 -0.35570227 -389.31359 0 1458600 -389.31359 -389.31359 -0.018671339 -0.13961145 0.10934572 -0.025748284 -389.31359 0 1458654 -389.31359 -389.31359 -0.066306975 -0.071694016 -0.061390441 -0.065836469 -389.31359 0 Loop time of 0.254111 on 1 procs for 413 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 = -389.308822098 -389.313585221 -389.313585221 Force two-norm initial, final = 0.738977 0.0001368 Force max component initial, final = 0.698419 8.51507e-05 Final line search alpha, max atom move = 1 8.51507e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 73.71 Neigh | 0.034368 | 0.034368 | 0.034368 | 0.0 | 13.52 Comm | 0.0096686 | 0.0096686 | 0.0096686 | 0.0 | 3.80 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.11 Other | | 0.02244 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 123 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458654 -389.38746 -389.38746 -168.149 -58.668011 -18.276896 -427.50208 -389.38746 0 1458700 -389.39051 -389.39051 -1.6154176 -4.7515499 -1.9304117 1.835709 -389.39051 0 1458800 -389.39061 -389.39061 0.87946651 0.89712406 1.1031963 0.63807916 -389.39061 0 1458900 -389.39061 -389.39061 -0.4401308 -0.9359911 -0.71482188 0.3304206 -389.39061 0 1459000 -389.39061 -389.39061 -0.018010743 -0.060882926 -0.0011350987 0.0079857956 -389.39061 0 1459100 -389.39061 -389.39061 0.081884154 0.023448665 0.1368775 0.085326296 -389.39061 0 1459200 -389.39061 -389.39061 0.0016809034 0.0008240805 0.00074348114 0.0034751485 -389.39061 0 1459300 -389.39061 -389.39061 0.00079423329 -0.00023557582 3.3348213e-05 0.0025849275 -389.39061 0 1459400 -389.39061 -389.39061 1.8874198e-05 1.5002922e-05 3.1159425e-05 1.0460247e-05 -389.39061 0 1459500 -389.39061 -389.39061 6.0648659e-10 -1.5402161e-07 1.0407956e-07 5.1761504e-08 -389.39061 0 1459600 -389.39061 -389.39061 -3.0335718e-09 -5.458112e-09 -1.6448292e-09 -1.9977742e-09 -389.39061 0 1459699 -389.39061 -389.39061 1.0863823e-09 5.3188323e-10 -2.6437865e-10 2.9916423e-09 -389.39061 0 Loop time of 0.568718 on 1 procs for 1045 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 = -389.387457277 -389.390608652 -389.390608652 Force two-norm initial, final = 0.54892 3.89668e-12 Force max component initial, final = 0.507816 3.55425e-12 Final line search alpha, max atom move = 1 3.55425e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 82.88 Neigh | 0.022014 | 0.022014 | 0.022014 | 0.0 | 3.87 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.34 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.14 Other | | 0.05547 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 81 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 : 1459699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459699 -389.44177 -389.44177 -141.10526 -93.802995 -65.805743 -263.70703 -389.44177 0 1459700 -389.44181 -389.44181 57.067847 87.86931 103.79163 -20.457401 -389.44181 0 1459800 -389.44347 -389.44347 -2.1315166 -1.6339982 -2.6669664 -2.0935851 -389.44347 0 1459900 -389.44348 -389.44348 0.40518317 -0.37517503 1.2751889 0.31553567 -389.44348 0 1460000 -389.44348 -389.44348 0.12411723 0.018013871 0.19933295 0.15500487 -389.44348 0 1460100 -389.44348 -389.44348 -0.041951481 -0.051938362 -0.038181689 -0.035734393 -389.44348 0 1460200 -389.44348 -389.44348 -0.00050229906 0.0036219898 -0.0010681285 -0.0040607585 -389.44348 0 1460263 -389.44348 -389.44348 8.6202346e-05 -0.00022874872 7.7228627e-05 0.00041012713 -389.44348 0 Loop time of 0.315168 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 = -389.441769353 -389.443475893 -389.443475893 Force two-norm initial, final = 0.371732 1.07373e-06 Force max component initial, final = 0.313173 4.87078e-07 Final line search alpha, max atom move = 1 4.87078e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25358 | 0.25358 | 0.25358 | 0.0 | 80.46 Neigh | 0.020283 | 0.020283 | 0.020283 | 0.0 | 6.44 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 3.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.12 Other | | 0.02995 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 74 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 : 1460263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460263 -389.46507 -389.46507 -7.6083098 20.704295 -16.63835 -26.890875 -389.46507 0 1460300 -389.46525 -389.46525 0.58721465 3.3695137 0.92429744 -2.5321672 -389.46525 0 1460400 -389.46525 -389.46525 -0.85717038 -1.2691378 -0.20079149 -1.1015819 -389.46525 0 1460500 -389.46525 -389.46525 -0.17014679 -0.54681446 0.23737732 -0.20100325 -389.46525 0 1460600 -389.46525 -389.46525 -0.1502224 -0.25263435 0.12740452 -0.32543736 -389.46525 0 1460700 -389.46525 -389.46525 0.0057006312 0.032288475 -0.051554101 0.036367519 -389.46525 0 1460800 -389.46525 -389.46525 0.0049747871 0.004187472 -0.011365563 0.022102452 -389.46525 0 1460833 -389.46525 -389.46525 -0.0010943504 -0.0064045391 0.0025174022 0.00060408557 -389.46525 0 Loop time of 0.304096 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465071558 -389.465248361 -389.465248361 Force two-norm initial, final = 0.0702234 9.75363e-06 Force max component initial, final = 0.0319286 7.60382e-06 Final line search alpha, max atom move = 1 7.60382e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25606 | 0.25606 | 0.25606 | 0.0 | 84.20 Neigh | 0.0075665 | 0.0075665 | 0.0075665 | 0.0 | 2.49 Comm | 0.010004 | 0.010004 | 0.010004 | 0.0 | 3.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.14 Other | | 0.02998 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 Neighbor list builds = 28 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 : 1460833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460833 -389.45212 -389.45212 16.166555 73.409623 12.00913 -36.919086 -389.45212 0 1460900 -389.45242 -389.45242 -1.4154677 0.15768627 -4.3506951 -0.053394367 -389.45242 0 1461000 -389.45242 -389.45242 -0.3800382 -0.042432789 -0.51930791 -0.57837389 -389.45242 0 1461100 -389.45242 -389.45242 -0.018364508 0.0039001183 -0.022991021 -0.03600262 -389.45242 0 1461200 -389.45242 -389.45242 -0.0046712679 -0.0041963585 -0.0041991451 -0.0056183003 -389.45242 0 1461300 -389.45242 -389.45242 6.8501911e-07 1.192299e-05 -2.5883329e-05 1.6015397e-05 -389.45242 0 1461385 -389.45242 -389.45242 -3.4420455e-07 1.9473131e-06 -7.6497374e-08 -2.9034294e-06 -389.45242 0 Loop time of 0.297477 on 1 procs for 552 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 = -389.452123876 -389.452416491 -389.452416491 Force two-norm initial, final = 0.1228 7.66479e-09 Force max component initial, final = 0.0871607 3.44763e-09 Final line search alpha, max atom move = 1 3.44763e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25079 | 0.25079 | 0.25079 | 0.0 | 84.31 Neigh | 0.0070546 | 0.0070546 | 0.0070546 | 0.0 | 2.37 Comm | 0.0098615 | 0.0098615 | 0.0098615 | 0.0 | 3.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.13 Other | | 0.02932 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461385 -389.40588 -389.40588 98.042562 86.959839 -18.283035 225.45088 -389.40588 0 1461400 -389.40734 -389.40734 -87.894805 -74.614057 -118.75442 -70.315939 -389.40734 0 1461500 -389.40745 -389.40745 0.085229707 -0.20238345 0.31302652 0.14504605 -389.40745 0 1461600 -389.40746 -389.40746 0.26588804 0.46454846 0.716944 -0.38382834 -389.40746 0 1461700 -389.40746 -389.40746 0.15069608 0.081504461 0.24922596 0.12135783 -389.40746 0 1461800 -389.40746 -389.40746 -0.007519393 -0.012325282 -0.0065444321 -0.003688465 -389.40746 0 1461900 -389.40746 -389.40746 -0.0034847911 -0.0031299854 -0.0045071256 -0.0028172622 -389.40746 0 1461966 -389.40746 -389.40746 -0.00059169741 -0.0010809617 -0.00023543917 -0.00045869135 -389.40746 0 Loop time of 0.314005 on 1 procs for 581 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 = -389.405884699 -389.407455783 -389.407455783 Force two-norm initial, final = 0.329449 5.05723e-06 Force max component initial, final = 0.267685 1.28362e-06 Final line search alpha, max atom move = 1 1.28362e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26141 | 0.26141 | 0.26141 | 0.0 | 83.25 Neigh | 0.010898 | 0.010898 | 0.010898 | 0.0 | 3.47 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.37 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.13 Other | | 0.03065 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1461966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461966 -389.33464 -389.33464 172.54905 70.453452 35.537808 411.65588 -389.33464 0 1462000 -389.33759 -389.33759 -10.712551 -38.177671 19.422217 -13.3822 -389.33759 0 1462100 -389.33771 -389.33771 0.2749455 0.68850812 0.10607467 0.030253697 -389.33771 0 1462200 -389.33771 -389.33771 0.3396365 0.036242705 0.58913638 0.39353041 -389.33771 0 1462300 -389.33771 -389.33771 0.21711778 -0.035793313 0.42172142 0.26542524 -389.33771 0 1462400 -389.33771 -389.33771 -0.00043757627 0.0036510375 -0.016360561 0.011396795 -389.33771 0 1462500 -389.33771 -389.33771 -0.0013277838 -0.0013564595 -0.0012960259 -0.0013308659 -389.33771 0 1462571 -389.33771 -389.33771 -4.4175611e-06 4.6136145e-06 -3.579604e-05 1.7929742e-05 -389.33771 0 Loop time of 0.337025 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334638767 -389.337706362 -389.337706362 Force two-norm initial, final = 0.542863 1.64336e-07 Force max component initial, final = 0.488833 4.942e-08 Final line search alpha, max atom move = 1 4.942e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2729 | 0.2729 | 0.2729 | 0.0 | 80.97 Neigh | 0.019235 | 0.019235 | 0.019235 | 0.0 | 5.71 Comm | 0.011811 | 0.011811 | 0.011811 | 0.0 | 3.50 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.03256 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462571 -389.24729 -389.24729 211.76834 37.243428 73.826222 524.23536 -389.24729 0 1462600 -389.25116 -389.25116 -8.357846 9.0766726 -15.755617 -18.394593 -389.25116 0 1462700 -389.25141 -389.25141 1.1385793 3.5842106 -2.6417521 2.4732794 -389.25141 0 1462800 -389.25142 -389.25142 -2.0364661 -2.7906527 -1.2381863 -2.0805593 -389.25142 0 1462900 -389.25142 -389.25142 -0.055840125 -0.10484069 -0.023112021 -0.039567664 -389.25142 0 1463000 -389.25142 -389.25142 0.018665654 0.018576246 0.019294477 0.01812624 -389.25142 0 1463100 -389.25142 -389.25142 -0.0020405402 -0.002030979 -0.0024213768 -0.0016692648 -389.25142 0 1463200 -389.25142 -389.25142 0.00015502306 2.6080834e-05 0.00011410322 0.00032488513 -389.25142 0 1463300 -389.25142 -389.25142 2.5050606e-06 2.6057998e-06 2.6106186e-06 2.2987633e-06 -389.25142 0 1463389 -389.25142 -389.25142 -1.8396312e-08 -2.5935136e-08 -1.1662831e-08 -1.759097e-08 -389.25142 0 Loop time of 0.442654 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 = -389.247290927 -389.251416834 -389.251416834 Force two-norm initial, final = 0.676452 6.65296e-11 Force max component initial, final = 0.622657 3.08171e-11 Final line search alpha, max atom move = 1 3.08171e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36439 | 0.36439 | 0.36439 | 0.0 | 82.32 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 4.09 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 3.48 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.15 Other | | 0.04398 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1463389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463389 -389.15273 -389.15273 247.05968 43.776416 100.94128 596.46134 -389.15273 0 1463400 -389.15679 -389.15679 -21.55114 -13.481251 9.2281791 -60.400349 -389.15679 0 1463500 -389.1575 -389.1575 -14.185802 -13.592091 -19.923937 -9.0413782 -389.1575 0 1463600 -389.15755 -389.15755 0.41047142 0.40821824 0.44697276 0.37622327 -389.15755 0 1463700 -389.15755 -389.15755 0.050434039 0.53204893 -0.32554556 -0.055201254 -389.15755 0 1463800 -389.15755 -389.15755 0.0062091967 0.0080976548 0.001317888 0.0092120472 -389.15755 0 1463900 -389.15755 -389.15755 -7.3964303e-05 9.0882729e-05 -0.0023456175 0.0020328418 -389.15755 0 1463934 -389.15755 -389.15755 -1.6642706e-05 2.0216516e-05 -9.4911266e-05 2.4766632e-05 -389.15755 0 Loop time of 0.308418 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152729634 -389.157550368 -389.157550368 Force two-norm initial, final = 0.76557 3.43559e-07 Force max component initial, final = 0.708644 1.12803e-07 Final line search alpha, max atom move = 1 1.12803e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24288 | 0.24288 | 0.24288 | 0.0 | 78.75 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 7.95 Comm | 0.011119 | 0.011119 | 0.011119 | 0.0 | 3.61 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.13 Other | | 0.02944 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463934 -389.05973 -389.05973 294.86027 116.26792 133.65919 634.6537 -389.05973 0 1464000 -389.06489 -389.06489 21.780942 17.957142 -3.0040203 50.389705 -389.06489 0 1464100 -389.06499 -389.06499 -1.9632221 -4.861916 -0.0016246331 -1.0261258 -389.06499 0 1464200 -389.06499 -389.06499 0.001653226 -0.075116418 0.058713651 0.021362445 -389.06499 0 1464300 -389.06499 -389.06499 -0.018697475 -0.0012521136 -0.01794442 -0.03689589 -389.06499 0 1464400 -389.06499 -389.06499 -0.0009711872 -0.0023389156 -0.00056694966 -7.6963824e-06 -389.06499 0 1464500 -389.06499 -389.06499 -1.8986337e-07 1.8041921e-06 -9.9821767e-07 -1.3755645e-06 -389.06499 0 1464513 -389.06499 -389.06499 1.7656909e-07 -3.1790028e-06 1.7635219e-06 1.9451882e-06 -389.06499 0 Loop time of 0.327502 on 1 procs for 579 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 = -389.059731326 -389.064990969 -389.064990969 Force two-norm initial, final = 0.824285 6.92198e-09 Force max component initial, final = 0.754283 3.78006e-09 Final line search alpha, max atom move = 1 3.78006e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25921 | 0.25921 | 0.25921 | 0.0 | 79.15 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 7.76 Comm | 0.011615 | 0.011615 | 0.011615 | 0.0 | 3.55 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.03078 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 90 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 : 1464513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464513 -389.12392 -389.12392 -149.04642 -18.185719 -66.171088 -362.78246 -389.12392 0 1464600 -389.12587 -389.12587 -8.1365758 -18.674749 15.124927 -20.859905 -389.12587 0 1464700 -389.1259 -389.1259 -0.054123758 0.085539252 -0.012823727 -0.2350868 -389.1259 0 1464800 -389.1259 -389.1259 -0.13092192 -0.1167358 -0.10108612 -0.17494384 -389.1259 0 1464900 -389.1259 -389.1259 -0.0029516327 -0.064975556 0.00067310735 0.055447551 -389.1259 0 1465000 -389.1259 -389.1259 -0.020076722 -0.023508382 -0.023535959 -0.013185825 -389.1259 0 1465100 -389.1259 -389.1259 -7.0389234e-05 -0.00010513922 -4.2561341e-05 -6.346714e-05 -389.1259 0 1465200 -389.1259 -389.1259 -3.3254425e-05 -1.2267505e-05 -5.1313728e-05 -3.6182042e-05 -389.1259 0 1465300 -389.1259 -389.1259 -2.9432171e-06 -2.5773598e-06 -3.3184998e-06 -2.9337916e-06 -389.1259 0 1465400 -389.1259 -389.1259 -8.900231e-10 1.0260932e-08 -1.3343347e-08 4.1234655e-10 -389.1259 0 1465419 -389.1259 -389.1259 -1.2520714e-09 -3.7101938e-10 -9.9842516e-11 -3.2853523e-09 -389.1259 0 Loop time of 0.495565 on 1 procs for 906 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 = -389.123919212 -389.125897527 -389.125897527 Force two-norm initial, final = 0.461202 5.59987e-12 Force max component initial, final = 0.431363 3.90678e-12 Final line search alpha, max atom move = 1 3.90678e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40349 | 0.40349 | 0.40349 | 0.0 | 81.42 Neigh | 0.026012 | 0.026012 | 0.026012 | 0.0 | 5.25 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.45 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.13 Other | | 0.04819 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1465419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465419 -389.04166 -389.04166 270.50881 145.36509 104.72603 561.43532 -389.04166 0 1465500 -389.04579 -389.04579 6.1918396 12.619983 -2.4057698 8.3613054 -389.04579 0 1465600 -389.04588 -389.04588 -0.29534905 0.83450102 -0.83011482 -0.89043335 -389.04588 0 1465700 -389.04588 -389.04588 -0.0028398982 0.4567253 0.091804504 -0.5570495 -389.04588 0 1465800 -389.04588 -389.04588 0.019939828 0.015782166 0.022215948 0.021821372 -389.04588 0 1465900 -389.04588 -389.04588 0.00013908836 0.00010507684 9.5415869e-05 0.00021677236 -389.04588 0 1466000 -389.04588 -389.04588 1.8168926e-05 3.146884e-05 5.8221514e-06 1.7215786e-05 -389.04588 0 1466100 -389.04588 -389.04588 8.0889008e-07 9.3643795e-07 4.5299761e-07 1.0372347e-06 -389.04588 0 1466200 -389.04588 -389.04588 1.4390904e-08 4.6912157e-09 3.32889e-09 3.5152605e-08 -389.04588 0 1466206 -389.04588 -389.04588 4.6412364e-09 7.1003938e-09 5.0317272e-09 1.7915883e-09 -389.04588 0 Loop time of 0.428137 on 1 procs for 787 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 = -389.041660786 -389.045879236 -389.045879236 Force two-norm initial, final = 0.734753 1.4521e-11 Force max component initial, final = 0.667378 8.44377e-12 Final line search alpha, max atom move = 1 8.44377e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35007 | 0.35007 | 0.35007 | 0.0 | 81.76 Neigh | 0.021157 | 0.021157 | 0.021157 | 0.0 | 4.94 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 3.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.13 Other | | 0.04162 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 75 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 : 1466206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466206 -388.97679 -388.97679 265.47725 183.14054 94.456041 518.83517 -388.97679 0 1466300 -388.98033 -388.98033 1.0619974 3.1774776 -2.1183887 2.1269034 -388.98033 0 1466400 -388.9804 -388.9804 2.0071219 0.75102261 3.31053 1.9598131 -388.9804 0 1466500 -388.9804 -388.9804 -0.04715886 -0.039363118 0.00075211593 -0.10286558 -388.9804 0 1466600 -388.9804 -388.9804 -0.050714406 -0.018261287 -0.06624647 -0.067635461 -388.9804 0 1466700 -388.9804 -388.9804 -9.6255814e-05 0.00043157523 -0.00024132636 -0.00047901631 -388.9804 0 1466800 -388.9804 -388.9804 -3.016476e-06 -3.1860901e-05 5.3909651e-05 -3.1098178e-05 -388.9804 0 1466900 -388.9804 -388.9804 6.7937147e-07 7.1563133e-07 6.9007354e-07 6.3240954e-07 -388.9804 0 1467000 -388.9804 -388.9804 6.3362506e-10 1.8736638e-09 -2.7310433e-09 2.7582547e-09 -388.9804 0 1467024 -388.9804 -388.9804 6.5133206e-09 7.7764399e-09 5.9010848e-09 5.8624372e-09 -388.9804 0 Loop time of 0.451945 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976790129 -388.980403911 -388.980403911 Force two-norm initial, final = 0.690826 1.47992e-11 Force max component initial, final = 0.617026 9.25196e-12 Final line search alpha, max atom move = 1 9.25196e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36437 | 0.36437 | 0.36437 | 0.0 | 80.62 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 6.11 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 3.50 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04346 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467024 -388.9259 -388.9259 121.41575 -32.263368 28.576073 367.93453 -388.9259 0 1467100 -388.92776 -388.92776 6.421812 -3.4123039 27.572832 -4.8950922 -388.92776 0 1467200 -388.92783 -388.92783 -3.293916 -1.9304625 -6.9202266 -1.0310589 -388.92783 0 1467300 -388.92783 -388.92783 -0.062266136 -0.87863009 -0.65450966 1.3463413 -388.92783 0 1467400 -388.92783 -388.92783 -0.00046444213 0.00047418473 -0.00085587835 -0.0010116328 -388.92783 0 1467500 -388.92783 -388.92783 1.6675454e-06 7.5090839e-05 0.00013687298 -0.00020696118 -388.92783 0 1467600 -388.92783 -388.92783 1.3216361e-06 1.4015802e-06 1.7954909e-06 7.6783716e-07 -388.92783 0 1467700 -388.92783 -388.92783 3.5389623e-08 3.5110806e-08 2.4477695e-08 4.6580368e-08 -388.92783 0 1467761 -388.92783 -388.92783 -8.0235153e-09 -4.9697166e-09 -5.6589462e-09 -1.3441883e-08 -388.92783 0 Loop time of 0.409681 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925898325 -388.927830897 -388.927830897 Force two-norm initial, final = 0.459379 2.12944e-11 Force max component initial, final = 0.437779 1.59904e-11 Final line search alpha, max atom move = 1 1.59904e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32683 | 0.32683 | 0.32683 | 0.0 | 79.78 Neigh | 0.028781 | 0.028781 | 0.028781 | 0.0 | 7.03 Comm | 0.014353 | 0.014353 | 0.014353 | 0.0 | 3.50 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.13 Other | | 0.03912 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14358 ave 14358 max 14358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14358 Ave neighs/atom = 123.776 Neighbor list builds = 100 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 : 1467761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467761 -388.88687 -388.88687 131.22052 54.164667 18.576913 320.91998 -388.88687 0 1467800 -388.88822 -388.88822 9.2541111 9.8561164 23.546949 -5.6407322 -388.88822 0 1467900 -388.8884 -388.8884 7.9668838 14.352131 3.718173 5.8303472 -388.8884 0 1468000 -388.88841 -388.88841 -0.25499566 -0.27846612 -0.25229056 -0.2342303 -388.88841 0 1468100 -388.88841 -388.88841 -0.11473205 -0.3778153 0.0070458475 0.026573306 -388.88841 0 1468200 -388.88841 -388.88841 -0.050635127 -0.048370228 -0.06131243 -0.042222723 -388.88841 0 1468300 -388.88841 -388.88841 0.010451277 0.019023223 -0.00024576096 0.012576368 -388.88841 0 1468400 -388.88841 -388.88841 -0.00090630468 -0.0035446134 0.0024528228 -0.0016271234 -388.88841 0 1468500 -388.88841 -388.88841 -7.8091516e-06 -0.00059824912 0.0013240358 -0.00074921415 -388.88841 0 1468600 -388.88841 -388.88841 -9.8437177e-06 -8.3126854e-06 -1.0887755e-05 -1.0330713e-05 -388.88841 0 1468700 -388.88841 -388.88841 7.2412377e-10 1.216886e-09 5.1167002e-09 -4.1612149e-09 -388.88841 0 1468791 -388.88841 -388.88841 -4.0844803e-09 -8.3703821e-10 -9.1105308e-09 -2.305872e-09 -388.88841 0 Loop time of 0.552084 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886871358 -388.888409224 -388.888409224 Force two-norm initial, final = 0.401566 1.13338e-11 Force max component initial, final = 0.381957 1.08486e-11 Final line search alpha, max atom move = 1 1.08486e-11 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 82.62 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.94 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 3.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.14 Other | | 0.05448 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 77 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 : 1468791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468791 -388.86502 -388.86502 198.21943 229.87 27.097714 337.69059 -388.86502 0 1468800 -388.86584 -388.86584 -64.341564 -142.99766 124.30502 -174.33205 -388.86584 0 1468900 -388.86661 -388.86661 4.2341691 4.5503711 1.7958638 6.3562724 -388.86661 0 1469000 -388.86664 -388.86664 -0.33328308 -0.36685592 -0.40760884 -0.22538448 -388.86664 0 1469100 -388.86664 -388.86664 -1.1878973 -1.2355903 -0.16131326 -2.1667883 -388.86664 0 1469200 -388.86664 -388.86664 -0.74261301 -1.0578413 -0.37681346 -0.79318425 -388.86664 0 1469300 -388.86664 -388.86664 0.002119051 0.028514833 -0.021116297 -0.0010413827 -388.86664 0 1469400 -388.86664 -388.86664 -0.018445829 0.0047263081 -0.020284974 -0.039778823 -388.86664 0 1469500 -388.86664 -388.86664 -0.0045796749 -0.0050810085 -0.0042614541 -0.0043965621 -388.86664 0 1469600 -388.86664 -388.86664 -5.6888704e-05 -6.0341384e-05 -5.7853294e-05 -5.2471435e-05 -388.86664 0 1469700 -388.86664 -388.86664 -1.870072e-06 2.7625201e-07 -4.6950158e-06 -1.1914521e-06 -388.86664 0 1469753 -388.86664 -388.86664 4.6729093e-09 7.2744178e-09 1.0035088e-09 5.7408012e-09 -388.86664 0 Loop time of 0.522947 on 1 procs for 962 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 = -388.865022606 -388.86664416 -388.86664416 Force two-norm initial, final = 0.496129 1.81122e-11 Force max component initial, final = 0.402063 8.66305e-12 Final line search alpha, max atom move = 1 8.66305e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4262 | 0.4262 | 0.4262 | 0.0 | 81.50 Neigh | 0.025218 | 0.025218 | 0.025218 | 0.0 | 4.82 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.13 Other | | 0.0526 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469753 -388.86071 -388.86071 28.068443 84.645817 -11.218246 10.777756 -388.86071 0 1469800 -388.86076 -388.86076 2.8763973 2.5805533 1.8680805 4.1805582 -388.86076 0 1469900 -388.86076 -388.86076 0.42097502 0.64768834 0.43517024 0.18006649 -388.86076 0 1470000 -388.86076 -388.86076 0.26320469 0.0042585322 0.31285727 0.47249826 -388.86076 0 1470100 -388.86076 -388.86076 0.34069739 0.14599597 0.49455248 0.38154371 -388.86076 0 1470200 -388.86076 -388.86076 0.0015881215 0.002068691 0.0010931917 0.0016024818 -388.86076 0 1470300 -388.86076 -388.86076 1.9454479e-05 -6.2379946e-05 0.00012732479 -6.5814073e-06 -388.86076 0 1470336 -388.86076 -388.86076 -6.515622e-05 -5.8968498e-05 -6.4565391e-05 -7.193477e-05 -388.86076 0 Loop time of 0.300357 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860711138 -388.860760898 -388.860760898 Force two-norm initial, final = 0.105418 1.67458e-07 Force max component initial, final = 0.100826 8.56907e-08 Final line search alpha, max atom move = 1 8.56907e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25819 | 0.25819 | 0.25819 | 0.0 | 85.96 Neigh | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.20 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 3.32 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.14 Other | | 0.03111 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470336 -388.86438 -388.86438 -56.926103 -28.356578 -24.785453 -117.63628 -388.86438 0 1470400 -388.86451 -388.86451 0.022708721 -1.9223649 1.3245714 0.66591967 -388.86451 0 1470500 -388.86452 -388.86452 -0.24360198 0.36434854 -0.77762262 -0.31753186 -388.86452 0 1470600 -388.86452 -388.86452 -0.070179264 0.01888849 0.11456528 -0.34399156 -388.86452 0 1470700 -388.86452 -388.86452 0.093894088 0.14567107 0.084560877 0.051450313 -388.86452 0 1470800 -388.86452 -388.86452 -0.0039910392 -0.0043221199 -0.0095707835 0.0019197857 -388.86452 0 1470900 -388.86452 -388.86452 3.6285459e-05 -9.1000395e-05 7.7330472e-05 0.0001225263 -388.86452 0 1471000 -388.86452 -388.86452 -1.5144431e-08 -2.3879642e-08 4.9068069e-08 -7.0621721e-08 -388.86452 0 1471100 -388.86452 -388.86452 -1.250934e-08 -5.5586481e-08 -2.1749215e-08 3.9807677e-08 -388.86452 0 1471200 -388.86452 -388.86452 -2.937038e-09 -7.0132485e-09 1.8539555e-09 -3.651821e-09 -388.86452 0 1471300 -388.86452 -388.86452 1.6711647e-09 5.147975e-09 -6.4571408e-09 6.3226597e-09 -388.86452 0 1471348 -388.86452 -388.86452 2.5288925e-09 -2.798693e-10 1.2890466e-09 6.5775003e-09 -388.86452 0 Loop time of 0.547054 on 1 procs for 1012 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 = -388.864384519 -388.864517226 -388.864517226 Force two-norm initial, final = 0.149251 8.28741e-12 Force max component initial, final = 0.14013 7.83531e-12 Final line search alpha, max atom move = 1 7.83531e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46408 | 0.46408 | 0.46408 | 0.0 | 84.83 Neigh | 0.0099678 | 0.0099678 | 0.0099678 | 0.0 | 1.82 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.13 Other | | 0.05418 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 1471348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471348 -388.88198 -388.88198 -182.725 -252.66074 -35.36138 -260.15289 -388.88198 0 1471400 -388.88287 -388.88287 -5.8151281 -7.3987096 -5.480738 -4.5659369 -388.88287 0 1471500 -388.88292 -388.88292 -7.3299134 -7.711195 -9.0902894 -5.1882557 -388.88292 0 1471600 -388.88292 -388.88292 0.45085983 0.49398143 0.48619562 0.37240245 -388.88292 0 1471700 -388.88292 -388.88292 -0.012922569 -0.068291352 0.11499197 -0.085468328 -388.88292 0 1471800 -388.88292 -388.88292 0.022495738 -0.066283236 0.049129991 0.084640458 -388.88292 0 1471871 -388.88292 -388.88292 -0.0015494452 -0.0055593988 -0.0019200034 0.0028310665 -388.88292 0 Loop time of 0.290849 on 1 procs for 523 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 = -388.881983638 -388.882917385 -388.882917385 Force two-norm initial, final = 0.441638 1.8287e-05 Force max component initial, final = 0.309862 6.62128e-06 Final line search alpha, max atom move = 1 6.62128e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23898 | 0.23898 | 0.23898 | 0.0 | 82.17 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 4.82 Comm | 0.0097456 | 0.0097456 | 0.0097456 | 0.0 | 3.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Other | | 0.02769 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14296 Ave neighs/atom = 123.241 Neighbor list builds = 49 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 : 1471871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471871 -388.91557 -388.91557 -119.18425 -89.577401 -23.609186 -244.36617 -388.91557 0 1471900 -388.91637 -388.91637 8.8001883 8.7777536 8.7875756 8.8352358 -388.91637 0 1472000 -388.91646 -388.91646 -1.7890233 -1.0145118 -3.6240942 -0.728464 -388.91646 0 1472100 -388.91646 -388.91646 0.0083854506 0.46460771 -0.39809624 -0.041355119 -388.91646 0 1472200 -388.91646 -388.91646 -0.37518608 -0.7760468 -0.27445141 -0.075060038 -388.91646 0 1472300 -388.91646 -388.91646 0.022641379 0.027873079 0.019342414 0.020708643 -388.91646 0 1472400 -388.91646 -388.91646 -0.00017989891 -0.0046136522 0.0080240564 -0.0039501009 -388.91646 0 1472500 -388.91646 -388.91646 -9.4409143e-07 -3.6970246e-05 3.5614776e-05 -1.4768039e-06 -388.91646 0 1472600 -388.91646 -388.91646 -6.9652136e-08 -1.6494729e-06 1.6824373e-06 -2.4192072e-07 -388.91646 0 1472700 -388.91646 -388.91646 5.6958005e-08 9.4596847e-08 4.2908072e-08 3.3369097e-08 -388.91646 0 1472731 -388.91646 -388.91646 5.1295462e-09 4.1353703e-09 6.4880006e-09 4.7652677e-09 -388.91646 0 Loop time of 0.474327 on 1 procs for 860 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 = -388.91557027 -388.916461882 -388.916461882 Force two-norm initial, final = 0.323929 1.89109e-11 Force max component initial, final = 0.290969 7.72313e-12 Final line search alpha, max atom move = 1 7.72313e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39391 | 0.39391 | 0.39391 | 0.0 | 83.05 Neigh | 0.018189 | 0.018189 | 0.018189 | 0.0 | 3.83 Comm | 0.015727 | 0.015727 | 0.015727 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.04578 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1472731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472731 -388.95984 -388.95984 -94.337685 6.4479068 -25.96729 -263.49367 -388.95984 0 1472800 -388.96095 -388.96095 -10.510097 1.5193671 -35.39515 2.345493 -388.96095 0 1472900 -388.96097 -388.96097 0.054416766 0.029267425 0.14895571 -0.014972836 -388.96097 0 1473000 -388.96097 -388.96097 0.094071867 0.24947377 0.10419113 -0.071449297 -388.96097 0 1473100 -388.96097 -388.96097 -0.001354325 0.002749918 -0.026901652 0.020088759 -388.96097 0 1473200 -388.96097 -388.96097 -0.001849319 0.041085583 -0.023066478 -0.023567062 -388.96097 0 1473300 -388.96097 -388.96097 2.022777e-05 0.00049840944 3.9192956e-06 -0.00044164542 -388.96097 0 1473400 -388.96097 -388.96097 3.9142557e-05 7.6412869e-05 2.8666983e-05 1.2347819e-05 -388.96097 0 1473500 -388.96097 -388.96097 -9.0709442e-08 3.6077418e-08 -2.3180159e-07 -7.6404155e-08 -388.96097 0 1473600 -388.96097 -388.96097 -1.7491376e-09 -1.8426688e-09 -3.9843942e-09 5.7965032e-10 -388.96097 0 1473648 -388.96097 -388.96097 -1.2131708e-09 -1.1180986e-09 -1.5412453e-09 -9.8016865e-10 -388.96097 0 Loop time of 0.499625 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959837127 -388.960965438 -388.960965438 Force two-norm initial, final = 0.332815 2.96697e-12 Force max component initial, final = 0.313678 1.83441e-12 Final line search alpha, max atom move = 1 1.83441e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 83.87 Neigh | 0.01504 | 0.01504 | 0.01504 | 0.0 | 3.01 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 3.29 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.13 Other | | 0.04836 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1473648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473648 -389.01242 -389.01242 -183.88443 -129.10391 -65.895796 -356.65358 -389.01242 0 1473700 -389.01442 -389.01442 -6.3056929 -5.8890908 -1.0232853 -12.004702 -389.01442 0 1473800 -389.01453 -389.01453 -0.21091231 -0.35130433 0.027608166 -0.30904076 -389.01453 0 1473900 -389.01454 -389.01454 -0.53708921 -0.55588623 -0.87162452 -0.18375687 -389.01454 0 1474000 -389.01454 -389.01454 -0.10977033 -0.31827337 0.20175454 -0.21279217 -389.01454 0 1474100 -389.01454 -389.01454 0.013201309 0.061360117 -0.088573685 0.066817496 -389.01454 0 1474200 -389.01454 -389.01454 -0.032964242 0.0024478848 0.023545175 -0.12488578 -389.01454 0 1474300 -389.01454 -389.01454 -0.048049093 -0.050380084 -0.023987449 -0.069779745 -389.01454 0 1474400 -389.01454 -389.01454 -0.033240337 -0.02823666 -0.040706073 -0.030778279 -389.01454 0 1474500 -389.01454 -389.01454 0.00071831763 0.00070372443 0.00042592873 0.0010252997 -389.01454 0 1474600 -389.01454 -389.01454 6.3725257e-07 2.1161569e-06 -2.5819426e-06 2.3775434e-06 -389.01454 0 1474692 -389.01454 -389.01454 1.9682623e-08 -6.8982183e-09 6.2715907e-08 3.2301821e-09 -389.01454 0 Loop time of 0.584376 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012424748 -389.014536718 -389.014536718 Force two-norm initial, final = 0.480977 1.10835e-10 Force max component initial, final = 0.424506 7.46205e-11 Final line search alpha, max atom move = 1 7.46205e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4827 | 0.4827 | 0.4827 | 0.0 | 82.60 Neigh | 0.02541 | 0.02541 | 0.02541 | 0.0 | 4.35 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 3.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.13 Other | | 0.056 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 1474692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474692 -389.07718 -389.07718 -233.59254 -195.48329 -86.839964 -418.45438 -389.07718 0 1474700 -389.07938 -389.07938 36.858385 37.042516 37.355036 36.177603 -389.07938 0 1474800 -389.08014 -389.08014 -0.49816395 0.23619401 -1.253086 -0.47759982 -389.08014 0 1474900 -389.08014 -389.08014 -0.64038592 -0.62880067 0.023883994 -1.3162411 -389.08014 0 1475000 -389.08014 -389.08014 -0.15802168 -0.27768938 -0.32972197 0.13334631 -389.08014 0 1475100 -389.08014 -389.08014 -0.0030743661 -0.0093116004 -0.0029289529 0.0030174549 -389.08014 0 1475200 -389.08014 -389.08014 0.0012081471 0.0001950204 -0.0099243847 0.013353806 -389.08014 0 1475300 -389.08014 -389.08014 0.00081502534 0.00016031891 0.00073242965 0.0015523275 -389.08014 0 1475400 -389.08014 -389.08014 1.303345e-06 -8.0788669e-05 -3.2392775e-05 0.00011709148 -389.08014 0 1475500 -389.08014 -389.08014 -1.1754472e-07 9.2851832e-08 -1.1298597e-07 -3.3250001e-07 -389.08014 0 1475600 -389.08014 -389.08014 -1.7454616e-08 7.9777532e-09 -5.7836607e-08 -2.5049959e-09 -389.08014 0 1475624 -389.08014 -389.08014 3.4747825e-10 1.0448616e-09 -9.78227e-10 9.7580016e-10 -389.08014 0 Loop time of 0.509726 on 1 procs for 932 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 = -389.077175994 -389.080142983 -389.080142983 Force two-norm initial, final = 0.586639 4.47334e-12 Force max component initial, final = 0.49791 1.24295e-12 Final line search alpha, max atom move = 1 1.24295e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4264 | 0.4264 | 0.4264 | 0.0 | 83.65 Neigh | 0.016638 | 0.016638 | 0.016638 | 0.0 | 3.26 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 3.29 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.13 Other | | 0.04915 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1475624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475624 -389.15016 -389.15016 -236.28479 -152.58573 -84.627575 -471.64107 -389.15016 0 1475700 -389.15423 -389.15423 1.5040886 14.290088 -18.921977 9.144155 -389.15423 0 1475800 -389.15431 -389.15431 -3.0628489 -4.9910624 -4.240351 0.042866737 -389.15431 0 1475900 -389.15431 -389.15431 -2.8685828 -2.9282331 -2.8263106 -2.8512046 -389.15431 0 1476000 -389.15431 -389.15431 -0.068767384 -0.057050825 -0.097667536 -0.051583792 -389.15431 0 1476100 -389.15431 -389.15431 -0.00050613345 -0.00046859171 -0.00066718645 -0.00038262219 -389.15431 0 1476200 -389.15431 -389.15431 -3.1834443e-05 0.00013154089 -0.00029307066 6.6026437e-05 -389.15431 0 1476300 -389.15431 -389.15431 -7.5243562e-06 -8.3840707e-06 -9.4683088e-06 -4.7206892e-06 -389.15431 0 1476400 -389.15431 -389.15431 -6.8699361e-09 9.6764385e-08 -7.8272443e-08 -3.9101751e-08 -389.15431 0 1476500 -389.15431 -389.15431 -1.6915336e-08 -8.9662747e-08 3.6735739e-08 2.1809997e-09 -389.15431 0 1476576 -389.15431 -389.15431 -4.804255e-09 -3.5283229e-09 -5.3979365e-09 -5.4865058e-09 -389.15431 0 Loop time of 0.539338 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150164078 -389.154313802 -389.154313802 Force two-norm initial, final = 0.628876 1.03944e-11 Force max component initial, final = 0.560988 6.52613e-12 Final line search alpha, max atom move = 1 6.52613e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4398 | 0.4398 | 0.4398 | 0.0 | 81.54 Neigh | 0.02892 | 0.02892 | 0.02892 | 0.0 | 5.36 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 3.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.13 Other | | 0.05141 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476576 -389.23065 -389.23065 -288.20271 -128.43304 -62.829649 -673.34544 -389.23065 0 1476600 -389.23556 -389.23556 68.267931 2.9176225 130.78971 71.096456 -389.23556 0 1476700 -389.23617 -389.23617 -2.120996 17.839098 -6.3262213 -17.875864 -389.23617 0 1476800 -389.23623 -389.23623 -0.15518166 0.72619124 1.2971017 -2.488838 -389.23623 0 1476900 -389.23623 -389.23623 -0.52113782 -0.42171024 0.096268613 -1.2379718 -389.23623 0 1477000 -389.23623 -389.23623 -0.098906997 -0.10330506 -0.13199878 -0.061417153 -389.23623 0 1477100 -389.23623 -389.23623 -0.0024768604 -0.05138323 -0.0024472101 0.046399859 -389.23623 0 1477200 -389.23623 -389.23623 0.024671591 -0.0060644193 0.031408027 0.048671166 -389.23623 0 1477300 -389.23623 -389.23623 -0.021246451 -0.022156249 -0.024522581 -0.017060524 -389.23623 0 1477333 -389.23623 -389.23623 0.020093916 0.015965814 0.019689667 0.024626265 -389.23623 0 Loop time of 0.432387 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230652658 -389.236233756 -389.236233756 Force two-norm initial, final = 0.846114 4.28117e-05 Force max component initial, final = 0.800523 2.92829e-05 Final line search alpha, max atom move = 1 2.92829e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34894 | 0.34894 | 0.34894 | 0.0 | 80.70 Neigh | 0.02725 | 0.02725 | 0.02725 | 0.0 | 6.30 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 3.43 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.04075 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1477333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477333 -389.31245 -389.31245 -220.2497 -72.14557 -33.170324 -555.4332 -389.31245 0 1477400 -389.31648 -389.31648 -2.3606362 -4.7045712 -3.2774635 0.90012602 -389.31648 0 1477500 -389.31654 -389.31654 2.2301487 1.6255523 2.4751511 2.5897427 -389.31654 0 1477600 -389.31654 -389.31654 1.5336037 2.065468 1.2465171 1.288826 -389.31654 0 1477700 -389.31654 -389.31654 5.6930532 6.2808959 6.1977744 4.6004893 -389.31654 0 1477800 -389.31654 -389.31654 0.0073817213 0.011618157 0.0043268221 0.0062001843 -389.31654 0 1477900 -389.31654 -389.31654 0.0021691388 0.0027528516 0.0026425093 0.0011120555 -389.31654 0 1478000 -389.31654 -389.31654 0.00040925668 0.00029251122 0.00064516369 0.00029009514 -389.31654 0 1478100 -389.31654 -389.31654 -2.8912565e-06 -3.1994162e-06 -3.0188863e-06 -2.4554669e-06 -389.31654 0 1478200 -389.31654 -389.31654 8.2076084e-09 -1.8098951e-08 4.698035e-08 -4.2585743e-09 -389.31654 0 1478234 -389.31654 -389.31654 -1.8769965e-09 -1.7763731e-09 -1.1415759e-09 -2.7130405e-09 -389.31654 0 Loop time of 0.515805 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 = -389.312445765 -389.316543587 -389.316543587 Force two-norm initial, final = 0.696601 5.96392e-12 Force max component initial, final = 0.660003 3.22439e-12 Final line search alpha, max atom move = 1 3.22439e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42099 | 0.42099 | 0.42099 | 0.0 | 81.62 Neigh | 0.0282 | 0.0282 | 0.0282 | 0.0 | 5.47 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 3.37 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.0485 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1478234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478234 -389.3816 -389.3816 -151.69443 -59.88326 -0.11519602 -395.08485 -389.3816 0 1478300 -389.3841 -389.3841 -6.3817587 -8.8299721 -7.2179829 -3.0973212 -389.3841 0 1478400 -389.38415 -389.38415 4.0579972 11.004159 -2.4193263 3.5891593 -389.38415 0 1478500 -389.38416 -389.38416 0.32803551 0.2087345 0.44621273 0.32915929 -389.38416 0 1478600 -389.38416 -389.38416 0.049250323 0.1686355 0.010521175 -0.031405702 -389.38416 0 1478700 -389.38416 -389.38416 0.00033073124 0.002364876 -0.0027855304 0.0014128481 -389.38416 0 1478800 -389.38416 -389.38416 -0.00091162739 -0.0025173965 0.0013661483 -0.001583634 -389.38416 0 1478900 -389.38416 -389.38416 9.5581031e-07 4.5392807e-06 -2.1249114e-05 1.9577264e-05 -389.38416 0 1479000 -389.38416 -389.38416 4.9854283e-07 2.0729982e-06 3.2708115e-06 -3.8481812e-06 -389.38416 0 1479028 -389.38416 -389.38416 2.4208526e-07 -5.6234376e-08 -3.1953529e-07 1.1020254e-06 -389.38416 0 Loop time of 0.450548 on 1 procs for 794 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 = -389.381599507 -389.3841561 -389.3841561 Force two-norm initial, final = 0.504361 2.22272e-09 Force max component initial, final = 0.469299 1.30922e-09 Final line search alpha, max atom move = 1 1.30922e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36901 | 0.36901 | 0.36901 | 0.0 | 81.90 Neigh | 0.023769 | 0.023769 | 0.023769 | 0.0 | 5.28 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 3.33 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.13 Other | | 0.04211 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 84 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 : 1479028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479028 -389.42883 -389.42883 -71.992212 -41.40513 30.115029 -204.68654 -389.42883 0 1479100 -389.42999 -389.42999 1.0009249 2.2979061 0.83291797 -0.12804935 -389.42999 0 1479200 -389.43 -389.43 0.031598876 0.083936903 0.024819627 -0.013959903 -389.43 0 1479300 -389.43 -389.43 0.0050890651 0.073816945 -0.0033159784 -0.055233771 -389.43 0 1479400 -389.43 -389.43 -0.012238296 -0.034605664 -0.0084045899 0.0062953644 -389.43 0 1479500 -389.43 -389.43 -0.00080455174 -0.001077535 -0.00088708636 -0.00044903382 -389.43 0 1479600 -389.43 -389.43 -8.3848889e-05 -0.00016398874 -5.9499619e-05 -2.8058305e-05 -389.43 0 1479700 -389.43 -389.43 -3.1285538e-05 -2.1076125e-05 -1.9098378e-05 -5.368211e-05 -389.43 0 1479800 -389.43 -389.43 8.4850577e-08 2.6098654e-07 1.8427119e-07 -1.90706e-07 -389.43 0 1479900 -389.43 -389.43 7.9840448e-09 1.0320165e-08 8.0849021e-09 5.5470678e-09 -389.43 0 1479998 -389.43 -389.43 -4.4267212e-09 5.6431425e-09 -5.4489522e-09 -1.3474354e-08 -389.43 0 Loop time of 0.535582 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428827961 -389.430000564 -389.430000564 Force two-norm initial, final = 0.278392 2.1463e-11 Force max component initial, final = 0.243078 1.60032e-11 Final line search alpha, max atom move = 1 1.60032e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45184 | 0.45184 | 0.45184 | 0.0 | 84.36 Neigh | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.64 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.24 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.13 Other | | 0.05145 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1479998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479998 -389.44879 -389.44879 8.5158008 21.973966 11.741237 -8.1678009 -389.44879 0 1480000 -389.4488 -389.4488 6.3794615 -47.11071 -7.0480747 73.29717 -389.4488 0 1480100 -389.44892 -389.44892 0.26692098 0.69779127 -0.14657372 0.24954537 -389.44892 0 1480200 -389.44892 -389.44892 0.20664308 0.18301408 0.068900725 0.36801442 -389.44892 0 1480300 -389.44892 -389.44892 0.15515592 0.27621207 0.066352679 0.12290302 -389.44892 0 1480400 -389.44892 -389.44892 -0.0030002739 -0.0022677378 -0.0028274013 -0.0039056827 -389.44892 0 1480500 -389.44892 -389.44892 3.7929073e-06 -5.8682712e-06 4.9125444e-05 -3.1878451e-05 -389.44892 0 1480600 -389.44892 -389.44892 -2.2919227e-06 1.6671806e-06 -2.7558555e-06 -5.7870932e-06 -389.44892 0 1480646 -389.44892 -389.44892 -1.0611284e-08 -1.0609952e-07 3.0703092e-07 -2.3276525e-07 -389.44892 0 Loop time of 0.349756 on 1 procs for 648 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 = -389.448788654 -389.448915723 -389.448915723 Force two-norm initial, final = 0.053999 1.64894e-09 Force max component initial, final = 0.0260922 3.64569e-10 Final line search alpha, max atom move = 1 3.64569e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30003 | 0.30003 | 0.30003 | 0.0 | 85.78 Neigh | 0.0039403 | 0.0039403 | 0.0039403 | 0.0 | 1.13 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 3.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.13 Other | | 0.03423 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480646 -389.43601 -389.43601 -15.505657 12.901659 -12.991482 -46.427149 -389.43601 0 1480700 -389.43627 -389.43627 -0.34116685 -0.091872953 0.17423353 -1.1058611 -389.43627 0 1480800 -389.43627 -389.43627 0.023562095 0.023215508 0.026708811 0.020761966 -389.43627 0 1480900 -389.43627 -389.43627 0.00047096315 -0.0060813285 0.0037840167 0.0037102013 -389.43627 0 1480984 -389.43627 -389.43627 4.6121448e-06 -2.8436132e-05 5.9583304e-05 -1.7310737e-05 -389.43627 0 Loop time of 0.184677 on 1 procs for 338 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 = -389.436009772 -389.436270027 -389.436270027 Force two-norm initial, final = 0.0910239 1.21786e-07 Force max component initial, final = 0.0551276 7.0746e-08 Final line search alpha, max atom move = 1 7.0746e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15664 | 0.15664 | 0.15664 | 0.0 | 84.82 Neigh | 0.0039697 | 0.0039697 | 0.0039697 | 0.0 | 2.15 Comm | 0.0059628 | 0.0059628 | 0.0059628 | 0.0 | 3.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.13 Other | | 0.01783 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1480984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480984 -389.38814 -389.38814 155.77572 144.17816 52.161291 270.98772 -389.38814 0 1481000 -389.38995 -389.38995 31.031237 36.089423 46.831622 10.172666 -389.38995 0 1481100 -389.39006 -389.39006 -2.1401185 -4.620309 -1.2652921 -0.53475445 -389.39006 0 1481200 -389.39006 -389.39006 -0.061236473 -0.20196503 5.082515e-05 0.018204782 -389.39006 0 1481300 -389.39006 -389.39006 -0.024123385 0.028803597 -0.06306003 -0.038113721 -389.39006 0 1481400 -389.39006 -389.39006 -0.027480553 -0.15196086 -0.02000628 0.089525479 -389.39006 0 1481500 -389.39006 -389.39006 -0.0032367206 -0.0024988712 -0.007110273 -0.0001010176 -389.39006 0 1481600 -389.39006 -389.39006 -4.2236126e-06 1.0960534e-05 2.5534071e-07 -2.3886713e-05 -389.39006 0 1481700 -389.39006 -389.39006 -2.6846557e-07 -3.2159894e-07 -2.4167289e-07 -2.4212489e-07 -389.39006 0 1481731 -389.39006 -389.39006 -7.4409275e-08 1.8266313e-07 -3.9242601e-09 -4.019667e-07 -389.39006 0 Loop time of 0.420117 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388144691 -389.390056075 -389.390056075 Force two-norm initial, final = 0.409996 7.69857e-10 Force max component initial, final = 0.321762 4.77289e-10 Final line search alpha, max atom move = 1 4.77289e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34972 | 0.34972 | 0.34972 | 0.0 | 83.24 Neigh | 0.015739 | 0.015739 | 0.015739 | 0.0 | 3.75 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.29 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04017 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 54 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 : 1481731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481731 -389.31167 -389.31167 223.4774 145.11988 53.109873 472.20243 -389.31167 0 1481800 -389.31542 -389.31542 -1.8957998 -1.815553 -1.6017592 -2.2700871 -389.31542 0 1481900 -389.31544 -389.31544 -4.0174654 -2.7446828 -4.8922321 -4.4154812 -389.31544 0 1482000 -389.31545 -389.31545 0.489705 0.70330417 -0.027799702 0.79361053 -389.31545 0 1482100 -389.31545 -389.31545 0.048315704 0.048108609 0.043033105 0.053805399 -389.31545 0 1482200 -389.31545 -389.31545 -0.033815755 -0.10459584 0.0009361843 0.0022123942 -389.31545 0 1482300 -389.31545 -389.31545 -0.0042359303 -0.0051811561 -0.0040064363 -0.0035201986 -389.31545 0 1482400 -389.31545 -389.31545 -5.5847349e-05 -0.00017516445 -7.1440217e-05 7.9062622e-05 -389.31545 0 1482500 -389.31545 -389.31545 1.8078118e-07 2.0480673e-07 2.4400893e-08 3.1313592e-07 -389.31545 0 1482600 -389.31545 -389.31545 4.0082565e-09 7.3558179e-09 3.9758061e-09 6.9314538e-10 -389.31545 0 1482602 -389.31545 -389.31545 1.8052857e-10 -2.7560287e-09 4.8888119e-10 2.8087333e-09 -389.31545 0 Loop time of 0.499001 on 1 procs for 871 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 = -389.311674239 -389.315445231 -389.315445231 Force two-norm initial, final = 0.637436 6.33867e-12 Force max component initial, final = 0.560776 3.33543e-12 Final line search alpha, max atom move = 1 3.33543e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40569 | 0.40569 | 0.40569 | 0.0 | 81.30 Neigh | 0.028636 | 0.028636 | 0.028636 | 0.0 | 5.74 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 3.42 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.04689 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482602 -389.21728 -389.21728 209.25341 41.308129 15.655368 570.79672 -389.21728 0 1482700 -389.22202 -389.22202 -3.8255369 -6.7240712 -2.4269513 -2.3255883 -389.22202 0 1482800 -389.22205 -389.22205 -0.45308454 0.10020784 0.21753983 -1.6770013 -389.22205 0 1482900 -389.22205 -389.22205 -0.9741852 -0.79978159 -1.5240745 -0.59869947 -389.22205 0 1483000 -389.22205 -389.22205 0.28318037 0.22975829 0.22652521 0.3932576 -389.22205 0 1483100 -389.22205 -389.22205 0.05939239 -0.013167377 0.070774898 0.12056965 -389.22205 0 1483200 -389.22205 -389.22205 0.0050853535 0.017954628 0.0054693558 -0.0081679229 -389.22205 0 1483289 -389.22205 -389.22205 -0.03432877 -0.037434568 -0.033153264 -0.032398477 -389.22205 0 Loop time of 0.409827 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217277495 -389.222051414 -389.222051414 Force two-norm initial, final = 0.730072 7.54391e-05 Force max component initial, final = 0.678052 4.4487e-05 Final line search alpha, max atom move = 1 4.4487e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 78.12 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 9.51 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 3.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.12 Other | | 0.037 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 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 : 1483289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483289 -389.11451 -389.11451 247.59698 36.84631 51.780371 654.16427 -389.11451 0 1483300 -389.11921 -389.11921 -10.269444 -154.62661 -146.64688 270.46515 -389.11921 0 1483400 -389.12017 -389.12017 -0.50040504 2.1449847 1.406863 -5.0530628 -389.12017 0 1483500 -389.1202 -389.1202 0.29819074 0.12923 0.042810675 0.72253155 -389.1202 0 1483600 -389.1202 -389.1202 -0.060201456 0.062769201 -0.46460464 0.22123107 -389.1202 0 1483700 -389.1202 -389.1202 0.017551111 0.18792337 0.10696231 -0.24223234 -389.1202 0 1483800 -389.1202 -389.1202 0.0054179282 0.08292013 0.058911345 -0.12557769 -389.1202 0 1483900 -389.1202 -389.1202 0.00012776269 8.9358555e-05 1.6150056e-05 0.00027777945 -389.1202 0 1483965 -389.1202 -389.1202 -0.0017785968 -0.0011933174 -0.0023083544 -0.0018341186 -389.1202 0 Loop time of 0.387835 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 = -389.114512969 -389.120200766 -389.120200766 Force two-norm initial, final = 0.829708 3.78407e-06 Force max component initial, final = 0.777299 2.74396e-06 Final line search alpha, max atom move = 1 2.74396e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31585 | 0.31585 | 0.31585 | 0.0 | 81.44 Neigh | 0.021571 | 0.021571 | 0.021571 | 0.0 | 5.56 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.14 Other | | 0.03653 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 74 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 : 1483965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483965 -389.01287 -389.01287 303.72194 111.39358 93.363212 706.40902 -389.01287 0 1484000 -389.01891 -389.01891 -0.29409265 29.043849 -23.689922 -6.2362053 -389.01891 0 1484100 -389.01922 -389.01922 0.18408691 0.22841577 0.18365928 0.1401857 -389.01922 0 1484200 -389.01923 -389.01923 0.52014547 -1.1966371 2.2830195 0.47405403 -389.01923 0 1484300 -389.01923 -389.01923 0.13394587 0.093552247 0.17380049 0.13448487 -389.01923 0 1484400 -389.01923 -389.01923 0.013683463 0.014691766 0.013673987 0.012684637 -389.01923 0 1484500 -389.01923 -389.01923 0.00015585217 -0.00077759358 -0.0013210494 0.0025661995 -389.01923 0 1484540 -389.01923 -389.01923 0.00025985507 0.00036797794 0.00019651693 0.00021507034 -389.01923 0 Loop time of 0.326697 on 1 procs for 575 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 = -389.012870102 -389.019230522 -389.019230522 Force two-norm initial, final = 0.901976 5.60335e-07 Force max component initial, final = 0.83968 4.37645e-07 Final line search alpha, max atom move = 1 4.37645e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26855 | 0.26855 | 0.26855 | 0.0 | 82.20 Neigh | 0.016284 | 0.016284 | 0.016284 | 0.0 | 4.98 Comm | 0.010897 | 0.010897 | 0.010897 | 0.0 | 3.34 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03049 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1484540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484540 -388.92257 -388.92257 381.41946 252.24501 141.30756 750.70582 -388.92257 0 1484600 -388.92969 -388.92969 12.053287 -30.786161 -165.57714 232.52317 -388.92969 0 1484700 -388.93001 -388.93001 8.8804935 9.3070918 10.431437 6.9029519 -388.93001 0 1484800 -388.93002 -388.93002 -0.081282094 0.40964051 -0.33405483 -0.31943196 -388.93002 0 1484900 -388.93002 -388.93002 0.024641657 0.099058664 -0.13613194 0.11099824 -388.93002 0 1485000 -388.93002 -388.93002 -6.4668246e-05 0.00011785477 0.00014485234 -0.00045671185 -388.93002 0 1485100 -388.93002 -388.93002 -2.2355345e-05 -0.0001796735 0.00018329437 -7.0686908e-05 -388.93002 0 1485200 -388.93002 -388.93002 -2.4087156e-06 -3.2197161e-06 -1.4593659e-06 -2.5470648e-06 -388.93002 0 1485300 -388.93002 -388.93002 8.4548693e-09 -6.5356972e-08 9.5252194e-08 -4.5306141e-09 -388.93002 0 1485377 -388.93002 -388.93002 3.3663098e-09 -9.7482897e-09 1.9116589e-08 7.3062986e-10 -388.93002 0 Loop time of 0.482767 on 1 procs for 837 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 = -388.92256703 -388.930017159 -388.930017159 Force two-norm initial, final = 0.99558 3.17237e-11 Force max component initial, final = 0.892775 2.27538e-11 Final line search alpha, max atom move = 1 2.27538e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38981 | 0.38981 | 0.38981 | 0.0 | 80.75 Neigh | 0.031514 | 0.031514 | 0.031514 | 0.0 | 6.53 Comm | 0.016324 | 0.016324 | 0.016324 | 0.0 | 3.38 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.14 Other | | 0.04438 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 111 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 : 1485377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485377 -388.8538 -388.8538 348.56141 215.23772 137.67105 692.77545 -388.8538 0 1485400 -388.85958 -388.85958 45.946958 -48.083429 75.341 110.5833 -388.85958 0 1485500 -388.86057 -388.86057 3.2026561 8.4708549 6.0149473 -4.8778338 -388.86057 0 1485600 -388.86071 -388.86071 -1.1923417 -1.8452124 -1.4363912 -0.29542145 -388.86071 0 1485700 -388.86071 -388.86071 -1.5593463 -2.6974781 -0.969457 -1.0111038 -388.86071 0 1485800 -388.86071 -388.86071 -0.11419858 0.12182895 -0.69085324 0.22642854 -388.86071 0 1485900 -388.86071 -388.86071 -0.00061500838 0.0019239795 -0.0044629179 0.0006939133 -388.86071 0 1485910 -388.86071 -388.86071 -0.0044754603 -0.0047803831 -0.0056155261 -0.0030304717 -388.86071 0 Loop time of 0.323111 on 1 procs for 533 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 = -388.853803266 -388.860713574 -388.860713574 Force two-norm initial, final = 0.909736 1.01018e-05 Force max component initial, final = 0.824476 6.68931e-06 Final line search alpha, max atom move = 1 6.68931e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24867 | 0.24867 | 0.24867 | 0.0 | 76.96 Neigh | 0.034278 | 0.034278 | 0.034278 | 0.0 | 10.61 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 3.54 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.12 Other | | 0.02825 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485910 -388.80242 -388.80242 247.43284 113.327 97.336251 531.63527 -388.80242 0 1486000 -388.80613 -388.80613 6.8386773 7.5648545 16.237155 -3.2859775 -388.80613 0 1486100 -388.8062 -388.8062 -1.7597795 -5.1433965 -3.7004858 3.5645439 -388.8062 0 1486200 -388.8062 -388.8062 0.77517848 0.92151028 0.64645998 0.75756518 -388.8062 0 1486300 -388.8062 -388.8062 0.087143296 0.091831013 0.082421448 0.087177427 -388.8062 0 1486400 -388.8062 -388.8062 0.0046622994 0.004669638 0.0045786 0.0047386601 -388.8062 0 1486500 -388.8062 -388.8062 1.1729254e-05 0.00017826313 -0.0002649965 0.00012192113 -388.8062 0 1486600 -388.8062 -388.8062 -1.8671187e-05 -1.7364803e-05 -2.1293737e-05 -1.7355022e-05 -388.8062 0 1486700 -388.8062 -388.8062 -7.0658783e-08 -7.8914827e-08 -5.8745666e-08 -7.4315855e-08 -388.8062 0 1486800 -388.8062 -388.8062 1.0529148e-08 9.5319692e-09 1.1512903e-08 1.0542572e-08 -388.8062 0 1486885 -388.8062 -388.8062 6.8875539e-09 7.6806966e-09 7.8150459e-09 5.1669193e-09 -388.8062 0 Loop time of 0.558015 on 1 procs for 975 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 = -388.802423966 -388.80620281 -388.80620281 Force two-norm initial, final = 0.680833 1.54681e-11 Force max component initial, final = 0.633191 9.31334e-12 Final line search alpha, max atom move = 1 9.31334e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45294 | 0.45294 | 0.45294 | 0.0 | 81.17 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 6.00 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05199 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486885 -388.76122 -388.76122 177.50442 161.29204 59.151877 312.06935 -388.76122 0 1486900 -388.76295 -388.76295 -249.19414 -232.7346 -293.94967 -220.89815 -388.76295 0 1487000 -388.76337 -388.76337 7.7495166 6.9576107 12.063763 4.2271761 -388.76337 0 1487100 -388.76338 -388.76338 -1.1527771 -0.82095574 -1.273723 -1.3636526 -388.76338 0 1487200 -388.76338 -388.76338 0.084310716 0.18658984 -0.10349724 0.16983955 -388.76338 0 1487300 -388.76338 -388.76338 -0.037496055 -0.042393065 -0.03225429 -0.037840811 -388.76338 0 1487400 -388.76338 -388.76338 -0.0054681769 -0.0012209214 -0.027718856 0.012535246 -388.76338 0 1487500 -388.76338 -388.76338 -0.0024450869 -0.0023800724 -0.0027069928 -0.0022481954 -388.76338 0 1487600 -388.76338 -388.76338 -1.4058642e-06 2.1269825e-05 2.998178e-05 -5.5469197e-05 -388.76338 0 1487700 -388.76338 -388.76338 1.5025993e-08 1.2815723e-08 3.6887327e-08 -4.6250696e-09 -388.76338 0 1487800 -388.76338 -388.76338 1.4918324e-08 4.3667118e-08 -4.2700419e-10 1.514859e-09 -388.76338 0 1487828 -388.76338 -388.76338 1.4681073e-08 3.4465282e-09 2.9749891e-08 1.0846801e-08 -388.76338 0 Loop time of 0.520033 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.761223659 -388.763382779 -388.763382779 Force two-norm initial, final = 0.445329 3.84675e-11 Force max component initial, final = 0.371858 3.54676e-11 Final line search alpha, max atom move = 1 3.54676e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43735 | 0.43735 | 0.43735 | 0.0 | 84.10 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 2.85 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 3.34 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.13 Other | | 0.04972 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1487828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487828 -388.7342 -388.7342 195.19178 279.08614 56.400561 250.08863 -388.7342 0 1487900 -388.73584 -388.73584 0.42445348 1.9231647 -1.6989245 1.0491203 -388.73584 0 1488000 -388.7359 -388.7359 -0.33377654 -0.34749806 -0.41741904 -0.23641253 -388.7359 0 1488100 -388.7359 -388.7359 0.28119986 0.27761485 0.31949887 0.24648585 -388.7359 0 1488184 -388.7359 -388.7359 0.0018581219 0.0021201668 0.0020118318 0.001442367 -388.7359 0 Loop time of 0.212591 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.734197989 -388.735902663 -388.735902663 Force two-norm initial, final = 0.464464 5.28902e-06 Force max component initial, final = 0.332684 2.52773e-06 Final line search alpha, max atom move = 0.5 1.26387e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16645 | 0.16645 | 0.16645 | 0.0 | 78.30 Neigh | 0.018415 | 0.018415 | 0.018415 | 0.0 | 8.66 Comm | 0.0075636 | 0.0075636 | 0.0075636 | 0.0 | 3.56 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.13 Other | | 0.01984 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1488184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488184 -388.72416 -388.72416 104.78834 192.20132 29.654992 92.508701 -388.72416 0 1488200 -388.72447 -388.72447 -18.312235 -24.376796 -13.649097 -16.910811 -388.72447 0 1488300 -388.72456 -388.72456 4.2619582 3.2030814 5.1393377 4.4434557 -388.72456 0 1488400 -388.72456 -388.72456 -0.18432879 -0.36322429 0.0409078 -0.23066988 -388.72456 0 1488500 -388.72456 -388.72456 -0.36881986 -0.52512898 -0.17950562 -0.40182497 -388.72456 0 1488600 -388.72456 -388.72456 0.00053708272 0.0061570753 0.0093049176 -0.013850745 -388.72456 0 1488700 -388.72456 -388.72456 1.8375058e-05 1.874021e-05 2.8424375e-05 7.9605902e-06 -388.72456 0 1488762 -388.72456 -388.72456 2.5651986e-06 1.1407693e-05 1.6631488e-05 -2.0343585e-05 -388.72456 0 Loop time of 0.319724 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.724161042 -388.724560195 -388.724560195 Force two-norm initial, final = 0.261942 7.11555e-08 Force max component initial, final = 0.229215 2.42637e-08 Final line search alpha, max atom move = 1 2.42637e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26604 | 0.26604 | 0.26604 | 0.0 | 83.21 Neigh | 0.011035 | 0.011035 | 0.011035 | 0.0 | 3.45 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 3.39 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.14 Other | | 0.0313 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14272 ave 14272 max 14272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14272 Ave neighs/atom = 123.034 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 : 1488762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488762 -388.72294 -388.72294 -24.139461 1.4232563 -19.321199 -54.520439 -388.72294 0 1488800 -388.72296 -388.72296 2.1599426 1.0151506 3.9829968 1.4816805 -388.72296 0 1488900 -388.72296 -388.72296 -0.053627884 0.092059171 -0.089516059 -0.16342676 -388.72296 0 1489000 -388.72296 -388.72296 -0.076459597 -0.026693741 -0.13901222 -0.063672836 -388.72296 0 1489100 -388.72296 -388.72296 -0.055878936 -0.079483967 -0.0091395022 -0.079013338 -388.72296 0 1489200 -388.72296 -388.72296 -0.018102744 -0.00033956148 0.015555086 -0.069523756 -388.72296 0 1489300 -388.72296 -388.72296 -0.004717914 0.0065925644 -0.017336635 -0.003409671 -388.72296 0 1489400 -388.72296 -388.72296 -0.00082575863 0.00097850981 -0.0032179852 -0.00023780048 -388.72296 0 1489500 -388.72296 -388.72296 -6.6531127e-06 -1.1055706e-05 5.2448195e-06 -1.4148452e-05 -388.72296 0 1489600 -388.72296 -388.72296 -6.6692052e-08 -7.1686621e-08 -8.2930539e-08 -4.5458998e-08 -388.72296 0 1489700 -388.72296 -388.72296 -9.5810852e-09 -5.2355713e-09 -1.1083561e-08 -1.2424123e-08 -388.72296 0 Loop time of 0.493611 on 1 procs for 938 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 = -388.722935669 -388.722960306 -388.722960306 Force two-norm initial, final = 0.0692528 2.10121e-11 Force max component initial, final = 0.0650348 1.48206e-11 Final line search alpha, max atom move = 1 1.48206e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4211 | 0.4211 | 0.4211 | 0.0 | 85.31 Neigh | 0.005172 | 0.005172 | 0.005172 | 0.0 | 1.05 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.14 Other | | 0.05024 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1489700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489700 -388.73074 -388.73074 -132.27372 -147.98186 -67.873493 -180.96582 -388.73074 0 1489800 -388.73138 -388.73138 -3.0004215 -5.6650159 -3.7922177 0.45596925 -388.73138 0 1489900 -388.73141 -388.73141 1.5562716 1.6258503 2.4086606 0.63430393 -388.73141 0 1490000 -388.73141 -388.73141 0.93774766 1.1948979 1.0585747 0.55977039 -388.73141 0 1490100 -388.73141 -388.73141 -0.54371644 -0.5280599 -0.51589458 -0.58719484 -388.73141 0 1490200 -388.73141 -388.73141 0.0078602165 -0.0028551832 -0.0045138228 0.030949656 -388.73141 0 1490300 -388.73141 -388.73141 0.031099889 0.033196285 0.018796665 0.041306718 -388.73141 0 1490400 -388.73141 -388.73141 0.00894531 0.013135736 0.022460558 -0.0087603641 -388.73141 0 1490500 -388.73141 -388.73141 2.1920815e-07 -1.1772173e-06 -2.6884278e-06 4.5232696e-06 -388.73141 0 1490600 -388.73141 -388.73141 8.9609415e-07 -1.2040566e-06 2.6563021e-06 1.236037e-06 -388.73141 0 1490700 -388.73141 -388.73141 4.8043573e-09 4.4269192e-09 1.1282534e-08 -1.2963818e-09 -388.73141 0 1490740 -388.73141 -388.73141 6.055351e-09 5.0047235e-10 -3.5370872e-09 2.1202668e-08 -388.73141 0 Loop time of 0.577511 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730740186 -388.731409228 -388.731409228 Force two-norm initial, final = 0.29479 3.47364e-11 Force max component initial, final = 0.215853 2.52893e-11 Final line search alpha, max atom move = 1 2.52893e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4762 | 0.4762 | 0.4762 | 0.0 | 82.46 Neigh | 0.024742 | 0.024742 | 0.024742 | 0.0 | 4.28 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 3.40 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.13 Other | | 0.05612 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1490740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490740 -388.75497 -388.75497 -240.13908 -302.15706 -95.870735 -322.38943 -388.75497 0 1490800 -388.75701 -388.75701 -3.0146625 15.123369 -29.811291 5.6439346 -388.75701 0 1490900 -388.75711 -388.75711 -9.6403905 -5.7381814 -14.452901 -8.7300888 -388.75711 0 1491000 -388.75711 -388.75711 -0.22956718 -0.27899095 -0.22737202 -0.18233858 -388.75711 0 1491100 -388.75711 -388.75711 0.17074362 0.27346086 0.10903194 0.12973806 -388.75711 0 1491200 -388.75711 -388.75711 -0.002049464 -0.0041808422 0.0034772092 -0.005444759 -388.75711 0 1491300 -388.75711 -388.75711 -0.00011064667 -3.8561604e-05 0.00094241633 -0.0012357947 -388.75711 0 1491400 -388.75711 -388.75711 9.5261612e-05 0.00020582816 0.00012745152 -4.7494844e-05 -388.75711 0 1491500 -388.75711 -388.75711 5.8792844e-08 -1.2369665e-07 -5.5281579e-07 8.5289098e-07 -388.75711 0 1491569 -388.75711 -388.75711 4.9240884e-07 1.0932667e-06 9.5822561e-08 2.8813727e-07 -388.75711 0 Loop time of 0.461555 on 1 procs for 829 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 = -388.754967115 -388.757112556 -388.757112556 Force two-norm initial, final = 0.549858 1.35549e-09 Force max component initial, final = 0.384419 1.3033e-09 Final line search alpha, max atom move = 1 1.3033e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37767 | 0.37767 | 0.37767 | 0.0 | 81.83 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 5.15 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 3.38 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.04382 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1491569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491569 -388.79681 -388.79681 -210.15986 -180.20878 -91.535944 -358.73487 -388.79681 0 1491600 -388.79894 -388.79894 -56.569058 -70.601671 0.65654506 -99.762048 -388.79894 0 1491700 -388.79924 -388.79924 -6.0559217 -5.3248429 -0.98108447 -11.861838 -388.79924 0 1491800 -388.79924 -388.79924 0.92679953 2.199019 -0.91979986 1.5011795 -388.79924 0 1491900 -388.79924 -388.79924 1.1099587 1.0222931 2.9562224 -0.64863948 -388.79924 0 1492000 -388.79925 -388.79925 -0.0027899258 0.030427423 0.016323728 -0.055120928 -388.79925 0 1492100 -388.79925 -388.79925 -0.00053610256 -0.00077044787 0.00021965161 -0.0010575114 -388.79925 0 1492200 -388.79925 -388.79925 -0.00041771261 -0.0004886318 -0.00037623962 -0.0003882664 -388.79925 0 1492300 -388.79925 -388.79925 -9.4221931e-08 1.9940505e-06 4.0656723e-06 -6.3423886e-06 -388.79925 0 1492400 -388.79925 -388.79925 3.3476557e-09 2.1359181e-08 -3.4406554e-08 2.309034e-08 -388.79925 0 1492500 -388.79925 -388.79925 3.4238554e-09 3.7385149e-09 3.6860076e-09 2.8470438e-09 -388.79925 0 1492600 -388.79925 -388.79925 -8.6732782e-10 -1.0412669e-09 -3.7516373e-10 -1.1855528e-09 -388.79925 0 1492633 -388.79925 -388.79925 -2.3615817e-10 4.4191617e-10 -8.6567465e-10 -2.8471603e-10 -388.79925 0 Loop time of 0.584156 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796811694 -388.799245985 -388.799245985 Force two-norm initial, final = 0.50847 1.47868e-12 Force max component initial, final = 0.427548 1.03121e-12 Final line search alpha, max atom move = 1 1.03121e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 83.11 Neigh | 0.021956 | 0.021956 | 0.021956 | 0.0 | 3.76 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 3.33 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.05629 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1492633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492633 -388.85079 -388.85079 -191.59129 -98.8659 -91.087467 -384.82051 -388.85079 0 1492700 -388.85344 -388.85344 -35.163414 -16.971396 -34.210038 -54.308806 -388.85344 0 1492800 -388.85349 -388.85349 0.73585248 0.48644961 1.620831 0.10027684 -388.85349 0 1492900 -388.85349 -388.85349 0.56769931 1.3356609 -0.033456962 0.40089403 -388.85349 0 1493000 -388.8535 -388.8535 -3.0159438 -4.7251071 -3.1701203 -1.1526039 -388.8535 0 1493100 -388.8535 -388.8535 -0.071749034 -0.075177544 -0.13261215 -0.0074574122 -388.8535 0 1493200 -388.8535 -388.8535 -0.005461256 -0.10605202 -0.08663476 0.17630302 -388.8535 0 1493300 -388.8535 -388.8535 -0.26914376 -0.21344057 -0.31607262 -0.27791808 -388.8535 0 1493326 -388.8535 -388.8535 0.0086436043 0.013082141 0.006699749 0.0061489225 -388.8535 0 Loop time of 0.389062 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 = -388.850790952 -388.853495634 -388.853495634 Force two-norm initial, final = 0.508901 2.48288e-05 Force max component initial, final = 0.458453 1.55799e-05 Final line search alpha, max atom move = 1 1.55799e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3159 | 0.3159 | 0.3159 | 0.0 | 81.20 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 5.82 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 3.41 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.13 Other | | 0.03666 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1493326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493326 -388.91431 -388.91431 -220.35534 -125.41394 -92.750669 -442.90141 -388.91431 0 1493400 -388.91789 -388.91789 -4.3337998 -4.1334045 -6.0377379 -2.8302569 -388.91789 0 1493500 -388.91793 -388.91793 2.05303 2.6490439 1.8671676 1.6428783 -388.91793 0 1493600 -388.91793 -388.91793 0.62999797 1.4385319 0.32808832 0.12337368 -388.91793 0 1493700 -388.91793 -388.91793 0.38055345 0.21787595 0.37360807 0.55017634 -388.91793 0 1493800 -388.91793 -388.91793 0.087467947 0.064574541 0.28307635 -0.085247054 -388.91793 0 1493900 -388.91793 -388.91793 0.10215968 0.051315978 0.20086954 0.054293517 -388.91793 0 1494000 -388.91793 -388.91793 0.03272255 0.10733001 -0.016229196 0.007066837 -388.91793 0 1494100 -388.91793 -388.91793 0.015747347 0.0054560065 0.019106829 0.022679204 -388.91793 0 1494200 -388.91793 -388.91793 -0.0011572363 -0.0015387164 -0.0015278474 -0.00040514494 -388.91793 0 1494300 -388.91793 -388.91793 5.947934e-06 1.1417488e-05 1.0259067e-05 -3.8327528e-06 -388.91793 0 1494332 -388.91793 -388.91793 -4.5996367e-08 5.5466204e-07 -1.0923717e-06 3.9972059e-07 -388.91793 0 Loop time of 0.55247 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9143107 -388.917934631 -388.917934631 Force two-norm initial, final = 0.587808 3.27687e-09 Force max component initial, final = 0.52746 1.3003e-09 Final line search alpha, max atom move = 1 1.3003e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46006 | 0.46006 | 0.46006 | 0.0 | 83.27 Neigh | 0.019945 | 0.019945 | 0.019945 | 0.0 | 3.61 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 3.31 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.14 Other | | 0.05328 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 71 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 : 1494332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494332 -388.99146 -388.99146 -318.40057 -288.53377 -125.11778 -541.55017 -388.99146 0 1494400 -388.99646 -388.99646 1.4500626 4.6077776 -0.76270042 0.50511063 -388.99646 0 1494500 -388.99653 -388.99653 7.6280713 11.545647 9.1128789 2.225688 -388.99653 0 1494600 -388.99656 -388.99656 -2.5725384 -2.1372663 -3.9443389 -1.63601 -388.99656 0 1494700 -388.99656 -388.99656 7.3874408 9.5830861 10.857995 1.7212416 -388.99656 0 1494800 -388.99656 -388.99656 -0.044113876 0.18921372 -0.38398888 0.062433534 -388.99656 0 1494900 -388.99656 -388.99656 0.00010546421 0.00028821507 0.00021969242 -0.00019151484 -388.99656 0 1495000 -388.99656 -388.99656 4.8358109e-05 1.9017446e-05 0.00012421791 1.8389664e-06 -388.99656 0 1495063 -388.99656 -388.99656 3.5658092e-05 3.5972154e-05 3.6898716e-05 3.4103407e-05 -388.99656 0 Loop time of 0.412363 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99145842 -388.99656144 -388.99656144 Force two-norm initial, final = 0.778615 7.3882e-08 Force max component initial, final = 0.644673 4.38987e-08 Final line search alpha, max atom move = 1 4.38987e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33339 | 0.33339 | 0.33339 | 0.0 | 80.85 Neigh | 0.025482 | 0.025482 | 0.025482 | 0.0 | 6.18 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 3.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.13 Other | | 0.03879 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1495063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495063 -389.08138 -389.08138 -328.26626 -203.39507 -83.580462 -697.82325 -389.08138 0 1495100 -389.08803 -389.08803 -4.7126103 -2.9385727 0.44329839 -11.642557 -389.08803 0 1495200 -389.08861 -389.08861 7.1681581 5.6861403 5.4622036 10.356131 -389.08861 0 1495300 -389.08863 -389.08863 -0.80702223 2.9684504 0.15564629 -5.5451633 -389.08863 0 1495400 -389.08863 -389.08863 -0.472327 -0.57469082 -0.40975948 -0.43253071 -389.08863 0 1495500 -389.08863 -389.08863 0.00035274242 0.001089888 -0.00075695316 0.00072529241 -389.08863 0 1495600 -389.08863 -389.08863 9.3696825e-06 -0.00020731846 9.1686208e-05 0.0001437413 -389.08863 0 1495700 -389.08863 -389.08863 1.7673264e-07 2.4523429e-06 -1.2719231e-06 -6.5022188e-07 -389.08863 0 1495788 -389.08863 -389.08863 4.3731533e-09 -1.7881877e-06 2.1393307e-06 -3.3802348e-07 -389.08863 0 Loop time of 0.422934 on 1 procs for 725 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 = -389.081376403 -389.088634001 -389.088634001 Force two-norm initial, final = 0.903063 3.41749e-09 Force max component initial, final = 0.830273 2.54324e-09 Final line search alpha, max atom move = 1 2.54324e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33331 | 0.33331 | 0.33331 | 0.0 | 78.81 Neigh | 0.034904 | 0.034904 | 0.034904 | 0.0 | 8.25 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 3.54 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.03919 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495788 -389.18389 -389.18389 -291.33362 -95.389726 -43.437706 -735.17344 -389.18389 0 1495800 -389.18939 -389.18939 -63.139033 -6.4432064 -36.091801 -146.88209 -389.18939 0 1495900 -389.19078 -389.19078 -33.556004 -8.3736059 -31.804125 -60.490281 -389.19078 0 1496000 -389.19084 -389.19084 1.1253282 2.9097747 -1.3128085 1.7790183 -389.19084 0 1496100 -389.19084 -389.19084 1.4165676 1.8146393 1.7985772 0.63648618 -389.19084 0 1496200 -389.19084 -389.19084 -0.020617909 0.32275813 -0.067188665 -0.3174232 -389.19084 0 1496300 -389.19084 -389.19084 0.092277794 0.10302351 0.080792938 0.093016941 -389.19084 0 1496400 -389.19084 -389.19084 0.041746283 0.049676856 0.17796772 -0.10240572 -389.19084 0 1496500 -389.19084 -389.19084 -0.55839738 -0.60301166 -0.56458706 -0.50759343 -389.19084 0 1496600 -389.19084 -389.19084 0.00026514893 -0.0040863618 0.003484328 0.0013974807 -389.19084 0 1496700 -389.19084 -389.19084 2.4636923e-06 -1.3793085e-05 -1.2448274e-05 3.3632436e-05 -389.19084 0 1496800 -389.19084 -389.19084 2.2704683e-06 2.960121e-06 2.3760037e-06 1.4752801e-06 -389.19084 0 1496900 -389.19084 -389.19084 -2.0383782e-08 -2.9814865e-08 1.3357546e-08 -4.4694026e-08 -389.19084 0 1497000 -389.19084 -389.19084 3.7096295e-08 8.8352814e-09 1.1756254e-07 -1.5108936e-08 -389.19084 0 1497100 -389.19084 -389.19084 -1.028427e-08 2.0557937e-10 3.3734874e-10 -3.1395737e-08 -389.19084 0 1497157 -389.19084 -389.19084 -2.2635091e-09 -3.9804165e-09 -7.805649e-10 -2.0295458e-09 -389.19084 0 Loop time of 0.746669 on 1 procs for 1369 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183892127 -389.190843431 -389.190843431 Force two-norm initial, final = 0.917786 8.00984e-12 Force max component initial, final = 0.874145 4.72989e-12 Final line search alpha, max atom move = 1 4.72989e-12 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61977 | 0.61977 | 0.61977 | 0.0 | 83.00 Neigh | 0.026436 | 0.026436 | 0.026436 | 0.0 | 3.54 Comm | 0.025353 | 0.025353 | 0.025353 | 0.0 | 3.40 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.14 Other | | 0.07388 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497157 -389.28591 -389.28591 -236.56252 -55.228462 -20.501585 -633.9575 -389.28591 0 1497200 -389.29125 -389.29125 27.728909 52.691116 45.964286 -15.468677 -389.29125 0 1497300 -389.29144 -389.29144 -5.9572347 -3.741612 -8.3242611 -5.8058311 -389.29144 0 1497400 -389.29146 -389.29146 0.066069089 0.23013709 0.21127045 -0.24320028 -389.29146 0 1497500 -389.29146 -389.29146 0.15664427 0.39660106 -0.16245963 0.23579139 -389.29146 0 1497600 -389.29146 -389.29146 0.011940596 0.015429257 0.0084043845 0.011988146 -389.29146 0 1497700 -389.29146 -389.29146 0.017039931 -0.043948444 0.091187427 0.0038808085 -389.29146 0 1497800 -389.29146 -389.29146 0.018118624 -0.0016013023 0.046087404 0.0098697696 -389.29146 0 1497874 -389.29146 -389.29146 0.0029213708 0.011234295 0.027569385 -0.030039568 -389.29146 0 Loop time of 0.405757 on 1 procs for 717 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 = -389.28590819 -389.291457218 -389.291457218 Force two-norm initial, final = 0.795303 5.04658e-05 Force max component initial, final = 0.753414 3.5709e-05 Final line search alpha, max atom move = 1 3.5709e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32425 | 0.32425 | 0.32425 | 0.0 | 79.91 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 6.89 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 3.53 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.03863 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 100 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 : 1497874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497874 -389.37418 -389.37418 -233.64982 -120.66212 -76.297034 -503.99029 -389.37418 0 1497900 -389.37808 -389.37808 -5.7587848 5.2902879 12.886949 -35.453592 -389.37808 0 1498000 -389.37831 -389.37831 -0.34533705 -1.2327829 0.29398179 -0.097210026 -389.37831 0 1498100 -389.37831 -389.37831 -0.065157444 -0.025836173 -0.047368134 -0.12226803 -389.37831 0 1498200 -389.37831 -389.37831 -0.0075135801 0.080867172 -0.018247143 -0.08516077 -389.37831 0 1498300 -389.37831 -389.37831 0.00036647355 0.00014727857 -0.0046510503 0.0056031924 -389.37831 0 1498400 -389.37831 -389.37831 -1.552351e-05 -3.3588637e-05 -3.0343956e-06 -9.9474966e-06 -389.37831 0 1498439 -389.37831 -389.37831 0.00019815433 0.00017495306 0.00022752781 0.00019198213 -389.37831 0 Loop time of 0.328448 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3741782 -389.378314178 -389.378314178 Force two-norm initial, final = 0.661501 4.10316e-07 Force max component initial, final = 0.598741 2.70209e-07 Final line search alpha, max atom move = 1 2.70209e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25496 | 0.25496 | 0.25496 | 0.0 | 77.62 Neigh | 0.031154 | 0.031154 | 0.031154 | 0.0 | 9.49 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 3.62 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.13 Other | | 0.02998 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498439 -389.43837 -389.43837 -164.4417 -95.198813 -71.201895 -326.92439 -389.43837 0 1498500 -389.44062 -389.44062 -2.4652422 1.4514647 12.852914 -21.700105 -389.44062 0 1498600 -389.44067 -389.44067 0.57902397 8.4036108 -3.3867592 -3.2797797 -389.44067 0 1498700 -389.44068 -389.44068 0.16639499 0.17549694 -0.066316233 0.39000426 -389.44068 0 1498800 -389.44068 -389.44068 0.86701943 1.1408514 0.64914161 0.81106533 -389.44068 0 1498900 -389.44068 -389.44068 0.00028490504 0.00048931388 0.021276504 -0.020911103 -389.44068 0 1499000 -389.44068 -389.44068 0.00072474339 0.00080656615 0.00074309007 0.00062457393 -389.44068 0 1499067 -389.44068 -389.44068 -1.1635376e-05 -1.2840311e-05 -1.1895186e-05 -1.0170633e-05 -389.44068 0 Loop time of 0.34694 on 1 procs for 628 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 = -389.438368436 -389.44067517 -389.44067517 Force two-norm initial, final = 0.446708 2.46044e-08 Force max component initial, final = 0.388265 1.52449e-08 Final line search alpha, max atom move = 1 1.52449e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28332 | 0.28332 | 0.28332 | 0.0 | 81.66 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 5.18 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.40 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.14 Other | | 0.03328 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1499067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499067 -389.472 -389.472 -25.55256 31.522353 -18.051467 -90.128565 -389.472 0 1499100 -389.47246 -389.47246 -5.7736478 -4.2234299 0.86563629 -13.96315 -389.47246 0 1499200 -389.47246 -389.47246 -0.16616795 -0.63457409 -0.1010612 0.23713143 -389.47246 0 1499300 -389.47246 -389.47246 -0.10219329 0.015969658 -0.066515278 -0.25603426 -389.47246 0 1499400 -389.47246 -389.47246 0.00098613576 0.021608911 -0.018602146 -4.8357781e-05 -389.47246 0 1499500 -389.47246 -389.47246 0.018932576 0.021452594 0.014078421 0.021266712 -389.47246 0 1499600 -389.47246 -389.47246 -0.0046696557 -0.0076960018 0.0024690705 -0.0087820357 -389.47246 0 1499700 -389.47246 -389.47246 0.00050954921 0.0019338883 -0.003046311 0.0026410703 -389.47246 0 1499800 -389.47246 -389.47246 1.4937761e-05 0.0011816042 -0.0012978287 0.00016103775 -389.47246 0 1499810 -389.47246 -389.47246 0.0029964427 0.0031170703 0.0030413498 0.0028309079 -389.47246 0 Loop time of 0.396622 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472001673 -389.472462382 -389.472462382 Force two-norm initial, final = 0.142632 6.18342e-06 Force max component initial, final = 0.107014 3.70061e-06 Final line search alpha, max atom move = 1 3.70061e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33263 | 0.33263 | 0.33263 | 0.0 | 83.87 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 2.76 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 3.32 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.14 Other | | 0.0392 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14360 ave 14360 max 14360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14360 Ave neighs/atom = 123.793 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 : 1499810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499810 -389.46963 -389.46963 -27.003738 25.062136 -30.232435 -75.840915 -389.46963 0 1499900 -389.46971 -389.46971 0.083227338 0.55363502 -0.18176209 -0.12219091 -389.46971 0 1500000 -389.46971 -389.46971 -0.028005329 -0.027243029 -0.026580952 -0.030192007 -389.46971 0 1500100 -389.46971 -389.46971 -0.0064394008 -0.0092766743 -0.0012113387 -0.0088301892 -389.46971 0 1500200 -389.46971 -389.46971 -0.012411371 -0.012321894 -0.01200351 -0.012908708 -389.46971 0 1500300 -389.46971 -389.46971 -1.3819999e-06 7.8294924e-06 -0.00031629381 0.00030431831 -389.46971 0 1500400 -389.46971 -389.46971 -1.1432648e-07 -1.4098142e-08 8.818509e-07 -1.2107322e-06 -389.46971 0 1500412 -389.46971 -389.46971 -4.3272903e-10 -1.3935789e-07 2.2044112e-08 1.1601559e-07 -389.46971 0 Loop time of 0.31828 on 1 procs for 602 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 = -389.469628316 -389.469710028 -389.469710028 Force two-norm initial, final = 0.106792 2.3446e-10 Force max component initial, final = 0.0900471 1.65444e-10 Final line search alpha, max atom move = 1 1.65444e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27126 | 0.27126 | 0.27126 | 0.0 | 85.23 Neigh | 0.0043437 | 0.0043437 | 0.0043437 | 0.0 | 1.36 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 3.26 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.14 Other | | 0.03177 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1500412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500412 -389.43482 -389.43482 42.434171 77.320558 -81.817333 131.79929 -389.43482 0 1500500 -389.43578 -389.43578 0.22297225 0.30575063 0.72967764 -0.36651151 -389.43578 0 1500600 -389.43579 -389.43579 -0.081695429 0.13396807 -0.085794567 -0.29325979 -389.43579 0 1500700 -389.43579 -389.43579 -0.11884863 -0.20025356 -0.11414731 -0.042145031 -389.43579 0 1500800 -389.43579 -389.43579 0.00046774108 -0.072969974 0.041811683 0.032561514 -389.43579 0 1500900 -389.43579 -389.43579 -0.00095133951 -0.0010701037 -0.0007977718 -0.00098614301 -389.43579 0 1501000 -389.43579 -389.43579 -2.8618336e-05 -8.4583317e-05 4.752826e-05 -4.8799952e-05 -389.43579 0 1501100 -389.43579 -389.43579 1.2231253e-06 5.6526883e-07 2.3344497e-06 7.6965752e-07 -389.43579 0 1501200 -389.43579 -389.43579 8.8960413e-08 8.9961981e-08 6.6699206e-08 1.1022005e-07 -389.43579 0 1501289 -389.43579 -389.43579 -1.159403e-09 -1.8388537e-09 -1.8050167e-09 1.6566129e-10 -389.43579 0 Loop time of 0.468127 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434815379 -389.435786073 -389.435786073 Force two-norm initial, final = 0.242154 4.30623e-12 Force max component initial, final = 0.15648 2.18326e-12 Final line search alpha, max atom move = 1 2.18326e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39562 | 0.39562 | 0.39562 | 0.0 | 84.51 Neigh | 0.0098593 | 0.0098593 | 0.0098593 | 0.0 | 2.11 Comm | 0.015365 | 0.015365 | 0.015365 | 0.0 | 3.28 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04657 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14408 Ave neighs/atom = 124.207 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 : 1501289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501289 -389.3736 -389.3736 127.35225 68.599993 -10.26819 323.72494 -389.3736 0 1501300 -389.37561 -389.37561 11.377149 3.7084856 28.464884 1.9580765 -389.37561 0 1501400 -389.37585 -389.37585 -2.0565763 -2.7310402 -0.035801652 -3.4028871 -389.37585 0 1501500 -389.37585 -389.37585 -0.011354856 -0.021995796 0.01299956 -0.025068332 -389.37585 0 1501600 -389.37585 -389.37585 -0.18472558 0.025855149 -0.21673405 -0.36329786 -389.37585 0 1501700 -389.37585 -389.37585 -0.039979735 -0.045280015 -0.04588497 -0.028774218 -389.37585 0 1501800 -389.37585 -389.37585 -0.0028177664 -0.0019989118 0.0066226298 -0.013077017 -389.37585 0 1501900 -389.37585 -389.37585 1.6750824e-05 2.039214e-05 0.00050968004 -0.00047981971 -389.37585 0 1502000 -389.37585 -389.37585 2.7075174e-07 -1.1627216e-07 -4.823168e-07 1.4108442e-06 -389.37585 0 1502100 -389.37585 -389.37585 -1.4985428e-07 -1.1165113e-07 -7.8479714e-07 4.4688544e-07 -389.37585 0 1502157 -389.37585 -389.37585 3.9505147e-10 -3.4682975e-09 4.313904e-09 3.3954792e-10 -389.37585 0 Loop time of 0.471093 on 1 procs for 868 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 = -389.373597777 -389.375851294 -389.375851294 Force two-norm initial, final = 0.434999 7.40103e-12 Force max component initial, final = 0.384373 5.12321e-12 Final line search alpha, max atom move = 1 5.12321e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39108 | 0.39108 | 0.39108 | 0.0 | 83.02 Neigh | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.51 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.14 Other | | 0.0467 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14430 ave 14430 max 14430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14430 Ave neighs/atom = 124.397 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 : 1502157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502157 -389.29433 -389.29433 176.88582 36.01977 42.486545 452.15114 -389.29433 0 1502200 -389.29756 -389.29756 -8.6239975 -10.776789 -14.601094 -0.49410922 -389.29756 0 1502300 -389.29767 -389.29767 0.49978338 1.0921715 -0.21873108 0.62590974 -389.29767 0 1502400 -389.29767 -389.29767 0.29459936 0.35053492 0.33841919 0.19484397 -389.29767 0 1502500 -389.29767 -389.29767 0.1741758 0.22442911 -0.11082686 0.40892516 -389.29767 0 1502600 -389.29767 -389.29767 -0.02414789 -0.031612457 -0.019487654 -0.021343558 -389.29767 0 1502682 -389.29767 -389.29767 -0.0035026945 -0.0031446197 -0.0044252789 -0.002938185 -389.29767 0 Loop time of 0.298314 on 1 procs for 525 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 = -389.294331947 -389.297666868 -389.297666868 Force two-norm initial, final = 0.584239 7.55019e-06 Force max component initial, final = 0.536956 5.25662e-06 Final line search alpha, max atom move = 1 5.25662e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23564 | 0.23564 | 0.23564 | 0.0 | 78.99 Neigh | 0.022997 | 0.022997 | 0.022997 | 0.0 | 7.71 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 3.60 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02851 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1502682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502682 -389.20599 -389.20599 222.61481 42.820329 80.323143 544.70097 -389.20599 0 1502700 -389.20972 -389.20972 -15.885389 -15.597687 -11.575443 -20.483038 -389.20972 0 1502800 -389.21016 -389.21016 -32.082347 -42.090652 -34.26954 -19.88685 -389.21016 0 1502900 -389.21019 -389.21019 -0.2311526 -0.0013745331 0.24061637 -0.93269963 -389.21019 0 1503000 -389.21019 -389.21019 -0.18621228 -0.096517042 -0.40034724 -0.061772557 -389.21019 0 1503100 -389.21019 -389.21019 -0.035649969 -0.05705971 -0.041101954 -0.0087882421 -389.21019 0 1503200 -389.21019 -389.21019 -0.13157508 -0.38489074 0.038890917 -0.048725411 -389.21019 0 1503243 -389.21019 -389.21019 0.0122624 0.0028627941 0.010672191 0.023252214 -389.21019 0 Loop time of 0.329486 on 1 procs for 561 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 = -389.205992303 -389.210188625 -389.210188625 Force two-norm initial, final = 0.698688 4.29348e-05 Force max component initial, final = 0.64703 2.76173e-05 Final line search alpha, max atom move = 1 2.76173e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2505 | 0.2505 | 0.2505 | 0.0 | 76.03 Neigh | 0.035829 | 0.035829 | 0.035829 | 0.0 | 10.87 Comm | 0.012302 | 0.012302 | 0.012302 | 0.0 | 3.73 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.12 Other | | 0.03038 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503243 -389.11786 -389.11786 248.2667 77.162163 99.22712 568.41083 -389.11786 0 1503300 -389.12211 -389.12211 -15.69447 -20.479206 12.104754 -38.708958 -389.12211 0 1503400 -389.12222 -389.12222 0.95268277 0.74713412 1.2840689 0.82684533 -389.12222 0 1503500 -389.12222 -389.12222 0.099792358 -0.030171822 0.11526647 0.21428243 -389.12222 0 1503536 -389.12222 -389.12222 0.016972691 0.034195148 0.0096650813 0.0070578437 -389.12222 0 Loop time of 0.175048 on 1 procs for 293 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 = -389.117858769 -389.122217072 -389.122217072 Force two-norm initial, final = 0.73121 9.54746e-05 Force max component initial, final = 0.675417 4.06505e-05 Final line search alpha, max atom move = 1 4.06505e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13102 | 0.13102 | 0.13102 | 0.0 | 74.85 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 12.35 Comm | 0.0065243 | 0.0065243 | 0.0065243 | 0.0 | 3.73 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.13 Other | | 0.01563 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1503536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503536 -389.18427 -389.18427 -165.05875 -15.385415 -117.74466 -362.04617 -389.18427 0 1503600 -389.1862 -389.1862 0.39679896 -2.3193797 12.854762 -9.3449855 -389.1862 0 1503700 -389.18626 -389.18626 -2.6225563 -2.2120968 -3.2187169 -2.4368551 -389.18626 0 1503800 -389.18626 -389.18626 -1.4282801 -0.22817843 -2.6853059 -1.3713561 -389.18626 0 1503900 -389.18626 -389.18626 -0.07983908 -0.12114229 -0.14613492 0.027759964 -389.18626 0 1504000 -389.18626 -389.18626 0.033109473 0.059346008 0.02154737 0.018435042 -389.18626 0 1504100 -389.18626 -389.18626 5.1697163e-05 0.00020072538 -0.00024310976 0.00019747587 -389.18626 0 1504129 -389.18626 -389.18626 -0.00024887212 -0.00068195576 0.0011187887 -0.0011834493 -389.18626 0 Loop time of 0.325368 on 1 procs for 593 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 = -389.18426509 -389.186262152 -389.186262152 Force two-norm initial, final = 0.476311 2.12295e-06 Force max component initial, final = 0.430373 1.40687e-06 Final line search alpha, max atom move = 1 1.40687e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26348 | 0.26348 | 0.26348 | 0.0 | 80.98 Neigh | 0.01874 | 0.01874 | 0.01874 | 0.0 | 5.76 Comm | 0.011305 | 0.011305 | 0.011305 | 0.0 | 3.47 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.13 Other | | 0.03133 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1504129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504129 -389.10654 -389.10654 222.25624 80.160003 94.769106 491.83962 -389.10654 0 1504200 -389.10969 -389.10969 -2.6842996 -7.6956095 9.1600774 -9.5173666 -389.10969 0 1504300 -389.10975 -389.10975 -0.297934 -0.14100713 -0.30800603 -0.44478883 -389.10975 0 1504400 -389.10975 -389.10975 -0.01343195 0.055426784 -0.12067592 0.024953287 -389.10975 0 1504500 -389.10975 -389.10975 -0.00067738798 0.0087272998 0.01002949 -0.020788953 -389.10975 0 1504600 -389.10975 -389.10975 -5.7546865e-05 -8.5338395e-05 -1.9931575e-05 -6.7370624e-05 -389.10975 0 1504700 -389.10975 -389.10975 3.9417514e-07 4.3173926e-07 1.5105518e-07 5.9973097e-07 -389.10975 0 1504800 -389.10975 -389.10975 -5.6983335e-09 3.5273472e-08 -6.58226e-09 -4.5786213e-08 -389.10975 0 1504878 -389.10975 -389.10975 3.417499e-09 4.1432734e-09 5.4373019e-09 6.7192161e-10 -389.10975 0 Loop time of 0.40835 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106536178 -389.109746669 -389.109746669 Force two-norm initial, final = 0.635159 9.06881e-12 Force max component initial, final = 0.584495 6.4643e-12 Final line search alpha, max atom move = 1 6.4643e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33314 | 0.33314 | 0.33314 | 0.0 | 81.58 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 5.12 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 3.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.14 Other | | 0.03963 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 74 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 : 1504878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504878 -389.04251 -389.04251 219.70514 123.44651 82.410241 453.25868 -389.04251 0 1504900 -389.04484 -389.04484 -10.412375 -12.074312 -66.690716 47.527903 -389.04484 0 1505000 -389.04522 -389.04522 1.2667819 -2.2638858 -0.5009907 6.5652222 -389.04522 0 1505100 -389.04523 -389.04523 -0.31037356 -0.67948288 -0.1986318 -0.053005996 -389.04523 0 1505200 -389.04523 -389.04523 -0.17523279 -0.45951305 0.20952954 -0.27571484 -389.04523 0 1505300 -389.04523 -389.04523 -0.23740034 -0.29228108 -0.23544231 -0.18447763 -389.04523 0 1505400 -389.04523 -389.04523 -6.726489e-05 -0.00039774542 -0.0005166807 0.00071263145 -389.04523 0 1505500 -389.04523 -389.04523 -0.00014827199 -0.00016228388 -0.00014153664 -0.00014099545 -389.04523 0 1505540 -389.04523 -389.04523 -2.6681539e-05 -2.9069847e-05 -3.4871679e-05 -1.6103091e-05 -389.04523 0 Loop time of 0.362555 on 1 procs for 662 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 = -389.042507578 -389.045226155 -389.045226155 Force two-norm initial, final = 0.592834 7.03007e-08 Force max component initial, final = 0.538837 4.14763e-08 Final line search alpha, max atom move = 1 4.14763e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29469 | 0.29469 | 0.29469 | 0.0 | 81.28 Neigh | 0.019873 | 0.019873 | 0.019873 | 0.0 | 5.48 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 3.45 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.14 Other | | 0.03491 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1505540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505540 -388.99299 -388.99299 98.331203 -56.036987 22.614283 328.41631 -388.99299 0 1505600 -388.99433 -388.99433 -13.644575 -16.21457 1.7058575 -26.425013 -388.99433 0 1505700 -388.99439 -388.99439 -4.1755769 -6.9264835 -3.2625323 -2.3377149 -388.99439 0 1505800 -388.99439 -388.99439 1.2006164 1.1045091 1.5943943 0.90294581 -388.99439 0 1505900 -388.99439 -388.99439 0.74341968 -0.86126128 0.7305098 2.3610105 -388.99439 0 1506000 -388.99439 -388.99439 -0.15076015 -0.17147508 -0.14908931 -0.13171607 -388.99439 0 1506100 -388.99439 -388.99439 0.00064481011 -0.003836598 0.0023905721 0.0033804562 -388.99439 0 1506180 -388.99439 -388.99439 1.8161058e-05 -1.2916491e-06 3.0090158e-05 2.5684665e-05 -388.99439 0 Loop time of 0.347053 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992988276 -388.994392297 -388.994392297 Force two-norm initial, final = 0.414423 1.77253e-07 Force max component initial, final = 0.390575 4.22183e-08 Final line search alpha, max atom move = 1 4.22183e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28484 | 0.28484 | 0.28484 | 0.0 | 82.07 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 4.58 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 3.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03394 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 56 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 : 1506180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506180 -388.95437 -388.95437 97.715191 8.2588095 2.5464178 282.34035 -388.95437 0 1506200 -388.95514 -388.95514 -1.107509 -13.477974 -10.181739 20.337186 -388.95514 0 1506300 -388.95537 -388.95537 1.1347554 0.46708578 0.9197589 2.0174215 -388.95537 0 1506400 -388.95537 -388.95537 -0.15218053 -0.08652954 -0.10564285 -0.2643692 -388.95537 0 1506500 -388.95537 -388.95537 -0.23969832 -0.051254008 -0.24976317 -0.41807778 -388.95537 0 1506600 -388.95537 -388.95537 -0.11660401 -0.11298492 -0.1294867 -0.1073404 -388.95537 0 1506700 -388.95537 -388.95537 -5.7988161e-05 1.9655402e-05 -6.4705693e-05 -0.00012891419 -388.95537 0 1506800 -388.95537 -388.95537 -1.3475853e-05 -1.0669233e-05 -1.7297764e-05 -1.2460562e-05 -388.95537 0 1506900 -388.95537 -388.95537 3.3070232e-08 -5.4595959e-08 -3.0670008e-08 1.8447666e-07 -388.95537 0 1507000 -388.95537 -388.95537 -2.2547171e-07 -1.745654e-07 -2.6830656e-07 -2.3354317e-07 -388.95537 0 1507061 -388.95537 -388.95537 1.3648798e-08 1.7610842e-08 5.2151872e-09 1.8120365e-08 -388.95537 0 Loop time of 0.474692 on 1 procs for 881 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 = -388.954368795 -388.955372682 -388.955372682 Force two-norm initial, final = 0.34886 4.50571e-11 Force max component initial, final = 0.33585 2.15519e-11 Final line search alpha, max atom move = 1 2.15519e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39035 | 0.39035 | 0.39035 | 0.0 | 82.23 Neigh | 0.020865 | 0.020865 | 0.020865 | 0.0 | 4.40 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 3.42 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04656 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 74 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 : 1507061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507061 -388.93047 -388.93047 166.17338 184.75152 18.001 295.76763 -388.93047 0 1507100 -388.93145 -388.93145 -47.418915 -40.269768 -53.752075 -48.234902 -388.93145 0 1507200 -388.93153 -388.93153 3.092761 3.0926814 3.1708723 3.0147292 -388.93153 0 1507300 -388.93154 -388.93154 -0.9324046 -1.2228552 -0.46224105 -1.1121175 -388.93154 0 1507400 -388.93154 -388.93154 -1.4137378 -1.9552037 -1.3958358 -0.89017404 -388.93154 0 1507467 -388.93154 -388.93154 0.048015824 0.041595412 0.05191058 0.050541478 -388.93154 0 Loop time of 0.233781 on 1 procs for 406 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 = -388.930467236 -388.9315392 -388.9315392 Force two-norm initial, final = 0.423974 0.000116931 Force max component initial, final = 0.351899 6.17949e-05 Final line search alpha, max atom move = 1 6.17949e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18081 | 0.18081 | 0.18081 | 0.0 | 77.34 Neigh | 0.022173 | 0.022173 | 0.022173 | 0.0 | 9.48 Comm | 0.0085754 | 0.0085754 | 0.0085754 | 0.0 | 3.67 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02188 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 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 : 1507467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507467 -388.92411 -388.92411 122.63111 121.11373 20.607166 226.17244 -388.92411 0 1507500 -388.9245 -388.9245 1.2209277 -3.3825763 6.9878477 0.057511678 -388.9245 0 1507600 -388.92462 -388.92462 3.0227577 -0.89978049 6.6347836 3.3332701 -388.92462 0 1507700 -388.92463 -388.92463 -0.44062834 -0.22851464 -0.046815502 -1.0465549 -388.92463 0 1507800 -388.92463 -388.92463 -0.31446684 -0.47769858 -0.053399343 -0.41230259 -388.92463 0 1507900 -388.92463 -388.92463 -0.21233689 -0.28011981 -0.32928964 -0.027601235 -388.92463 0 1508000 -388.92463 -388.92463 -0.09933018 -0.10282785 -0.068111123 -0.12705156 -388.92463 0 1508100 -388.92463 -388.92463 0.0049972792 0.0021904175 -0.047461538 0.060262958 -388.92463 0 1508200 -388.92463 -388.92463 -0.0061090995 -0.0094990794 -0.022557949 0.01372973 -388.92463 0 1508300 -388.92463 -388.92463 -7.7961323e-06 -1.1845828e-05 -6.574094e-06 -4.9684747e-06 -388.92463 0 1508400 -388.92463 -388.92463 -3.495704e-07 -3.5456485e-07 -4.3131531e-07 -2.6283104e-07 -388.92463 0 1508461 -388.92463 -388.92463 -5.6701501e-08 -6.5598777e-08 -6.0857079e-08 -4.3648646e-08 -388.92463 0 Loop time of 0.561369 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 = -388.924105479 -388.924625749 -388.924625749 Force two-norm initial, final = 0.309665 1.2016e-10 Force max component initial, final = 0.269188 7.80901e-11 Final line search alpha, max atom move = 1 7.80901e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48085 | 0.48085 | 0.48085 | 0.0 | 85.66 Neigh | 0.0087614 | 0.0087614 | 0.0087614 | 0.0 | 1.56 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05335 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1508461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508461 -388.92875 -388.92875 -43.5971 -61.752397 -15.193447 -53.845456 -388.92875 0 1508500 -388.92881 -388.92881 -0.38144713 -3.9575554 0.96832538 1.8448886 -388.92881 0 1508600 -388.92881 -388.92881 -0.00043915504 0.12843174 -0.13656776 0.0068185595 -388.92881 0 1508700 -388.92881 -388.92881 0.00021814013 -0.0056900205 -0.069331191 0.075675632 -388.92881 0 1508800 -388.92881 -388.92881 0.019879411 0.062125637 -0.015672331 0.013184927 -388.92881 0 1508900 -388.92881 -388.92881 -9.8949905e-05 0.0034950073 0.0018264214 -0.0056182784 -388.92881 0 1509000 -388.92881 -388.92881 -0.00033590048 -0.0015858089 0.00031822219 0.00025988525 -388.92881 0 1509100 -388.92881 -388.92881 1.8544334e-05 -1.2094927e-05 5.7081693e-05 1.0646236e-05 -388.92881 0 1509200 -388.92881 -388.92881 -1.1961918e-05 -1.1374422e-05 -1.1777494e-05 -1.2733838e-05 -388.92881 0 1509300 -388.92881 -388.92881 2.8867757e-08 3.3505451e-08 2.4381213e-08 2.8716606e-08 -388.92881 0 1509400 -388.92881 -388.92881 2.7441963e-09 3.8084741e-09 -1.9957209e-09 6.4198357e-09 -388.92881 0 1509419 -388.92881 -388.92881 -3.7269968e-09 -4.7494678e-09 -1.6830938e-09 -4.7484288e-09 -388.92881 0 Loop time of 0.510133 on 1 procs for 958 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928752704 -388.928812864 -388.928812864 Force two-norm initial, final = 0.1022 9.52642e-12 Force max component initial, final = 0.0735172 5.6543e-12 Final line search alpha, max atom move = 1 5.6543e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43949 | 0.43949 | 0.43949 | 0.0 | 86.15 Neigh | 0.0023246 | 0.0023246 | 0.0023246 | 0.0 | 0.46 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.21 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.05117 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14328 ave 14328 max 14328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14328 Ave neighs/atom = 123.517 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 : 1509419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509419 -388.94649 -388.94649 -152.90183 -206.89643 -28.876986 -222.93208 -388.94649 0 1509500 -388.94713 -388.94713 -16.246097 -16.124401 -16.949502 -15.664388 -388.94713 0 1509600 -388.94714 -388.94714 -0.77718567 -1.3961392 -0.82973307 -0.1056847 -388.94714 0 1509700 -388.94714 -388.94714 -0.62235314 0.57230934 -1.3973041 -1.0420647 -388.94714 0 1509800 -388.94714 -388.94714 -0.0014147872 0.023844506 -0.043023934 0.014935066 -388.94714 0 1509900 -388.94714 -388.94714 -0.00021352252 -0.00072300986 5.9669854e-05 2.2772453e-05 -388.94714 0 1510000 -388.94714 -388.94714 -6.3800303e-06 -8.9609566e-06 -5.2184795e-06 -4.960655e-06 -388.94714 0 1510100 -388.94714 -388.94714 4.7543251e-08 -4.6066911e-08 5.2163105e-07 -3.3293439e-07 -388.94714 0 1510200 -388.94714 -388.94714 5.6108974e-09 3.0416853e-08 -1.6741942e-07 1.5383526e-07 -388.94714 0 1510300 -388.94714 -388.94714 -1.013965e-09 7.1712639e-10 7.5430895e-10 -4.5133303e-09 -388.94714 0 1510315 -388.94714 -388.94714 -5.6853704e-10 1.893789e-10 3.8549759e-11 -1.9335398e-09 -388.94714 0 Loop time of 0.487566 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946486391 -388.947136298 -388.947136298 Force two-norm initial, final = 0.371307 2.96567e-12 Force max component initial, final = 0.265385 2.30153e-12 Final line search alpha, max atom move = 1 2.30153e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41126 | 0.41126 | 0.41126 | 0.0 | 84.35 Neigh | 0.01208 | 0.01208 | 0.01208 | 0.0 | 2.48 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.25 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.13 Other | | 0.04762 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 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 : 1510315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510315 -388.97814 -388.97814 -84.910471 -36.059276 -12.846535 -205.8256 -388.97814 0 1510400 -388.97874 -388.97874 1.460117 3.1300816 -3.9407114 5.1909807 -388.97874 0 1510500 -388.97875 -388.97875 0.59807566 0.82221117 1.1538207 -0.18180488 -388.97875 0 1510600 -388.97875 -388.97875 0.44826197 0.54459773 -0.30860374 1.1087919 -388.97875 0 1510700 -388.97875 -388.97875 -0.69407687 -1.0903393 -0.27038353 -0.72150775 -388.97875 0 1510800 -388.97875 -388.97875 -0.019861691 0.0063508887 -0.040567684 -0.025368277 -388.97875 0 1510900 -388.97875 -388.97875 -6.1799085e-05 -0.00016928451 -0.00022162763 0.00020551489 -388.97875 0 1510944 -388.97875 -388.97875 -0.0012760459 -0.0011127257 -0.0010599276 -0.0016554843 -388.97875 0 Loop time of 0.349251 on 1 procs for 629 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 = -388.978140403 -388.978752158 -388.978752158 Force two-norm initial, final = 0.261441 2.80542e-06 Force max component initial, final = 0.244963 1.97035e-06 Final line search alpha, max atom move = 1 1.97035e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28786 | 0.28786 | 0.28786 | 0.0 | 82.42 Neigh | 0.015995 | 0.015995 | 0.015995 | 0.0 | 4.58 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 3.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.13 Other | | 0.03323 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 123.31 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 : 1510944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510944 -389.01939 -389.01939 -63.222125 57.282453 -21.9719 -224.97693 -389.01939 0 1511000 -389.02018 -389.02018 -0.83968407 -1.069878 -1.2643098 -0.18486438 -389.02018 0 1511100 -389.0202 -389.0202 0.59239867 0.74639558 0.66409417 0.36670627 -389.0202 0 1511200 -389.0202 -389.0202 0.0525838 0.2154874 -0.22861341 0.1708774 -389.0202 0 1511300 -389.0202 -389.0202 0.011169045 0.068574428 -0.038967262 0.0038999706 -389.0202 0 1511305 -389.0202 -389.0202 0.0019601817 0.00098098695 0.00056219124 0.004337367 -389.0202 0 Loop time of 0.214351 on 1 procs for 361 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 = -389.019389478 -389.020203263 -389.020203263 Force two-norm initial, final = 0.293046 1.71013e-05 Force max component initial, final = 0.267718 5.16193e-06 Final line search alpha, max atom move = 1 5.16193e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16606 | 0.16606 | 0.16606 | 0.0 | 77.47 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 9.90 Comm | 0.0076246 | 0.0076246 | 0.0076246 | 0.0 | 3.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.12 Other | | 0.01914 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1511305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511305 -389.07011 -389.07011 -200.83199 -175.03487 -81.597717 -345.86337 -389.07011 0 1511400 -389.07202 -389.07202 -1.7131379 1.4866374 -6.1201104 -0.50594058 -389.07202 0 1511500 -389.07203 -389.07203 -0.074015838 -0.1731958 0.23637751 -0.28522923 -389.07203 0 1511600 -389.07203 -389.07203 0.013001074 0.0075843303 0.025157048 0.0062618447 -389.07203 0 1511700 -389.07203 -389.07203 -0.00011837851 0.0031860368 -0.0032844832 -0.00025668909 -389.07203 0 1511800 -389.07203 -389.07203 -0.00018459786 -0.00020909356 -0.0001902402 -0.00015445981 -389.07203 0 1511900 -389.07203 -389.07203 -1.4459993e-08 -1.4582778e-08 -1.6849483e-08 -1.1947716e-08 -389.07203 0 1512000 -389.07203 -389.07203 -1.6816509e-09 -7.6734473e-09 1.9025044e-09 7.2599002e-10 -389.07203 0 1512011 -389.07203 -389.07203 1.7437427e-12 -1.8766648e-10 -6.7894251e-10 8.7184022e-10 -389.07203 0 Loop time of 0.397609 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070114107 -389.072031643 -389.072031643 Force two-norm initial, final = 0.492622 4.88778e-12 Force max component initial, final = 0.411523 1.14231e-12 Final line search alpha, max atom move = 1 1.14231e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32406 | 0.32406 | 0.32406 | 0.0 | 81.50 Neigh | 0.022043 | 0.022043 | 0.022043 | 0.0 | 5.54 Comm | 0.013424 | 0.013424 | 0.013424 | 0.0 | 3.38 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.13 Other | | 0.03749 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512011 -389.13202 -389.13202 -194.27093 -130.67697 -83.568505 -368.56731 -389.13202 0 1512100 -389.13429 -389.13429 5.2371402 7.5841832 3.0033971 5.1238404 -389.13429 0 1512200 -389.13432 -389.13432 -0.2220187 -0.19566908 -0.28128667 -0.18910033 -389.13432 0 1512300 -389.13432 -389.13432 0.082376978 0.028184649 0.086637107 0.13230918 -389.13432 0 1512400 -389.13432 -389.13432 0.059761662 0.053809978 0.072685844 0.052789165 -389.13432 0 1512500 -389.13432 -389.13432 7.7285442e-05 7.16568e-05 8.2924447e-05 7.727508e-05 -389.13432 0 1512600 -389.13432 -389.13432 7.9600044e-09 -4.2076703e-09 2.1257257e-08 6.8304272e-09 -389.13432 0 1512700 -389.13432 -389.13432 -1.5567151e-08 -3.2190455e-08 -1.0859576e-08 -3.6514213e-09 -389.13432 0 1512780 -389.13432 -389.13432 -5.4259015e-10 -1.7201657e-09 5.1883487e-10 -4.2643962e-10 -389.13432 0 Loop time of 0.423043 on 1 procs for 769 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 = -389.13201595 -389.134323407 -389.134323407 Force two-norm initial, final = 0.502108 3.22737e-12 Force max component initial, final = 0.438404 2.04565e-12 Final line search alpha, max atom move = 1 2.04565e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35347 | 0.35347 | 0.35347 | 0.0 | 83.55 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 3.38 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 3.31 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.12 Other | | 0.04067 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1512780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512780 -389.19935 -389.19935 -232.85391 -123.33628 -91.145375 -484.08006 -389.19935 0 1512800 -389.20263 -389.20263 -75.792128 -105.61272 -100.06973 -21.69393 -389.20263 0 1512900 -389.20308 -389.20308 -8.9864207 -4.2016811 -22.826511 0.068930421 -389.20308 0 1513000 -389.20309 -389.20309 -1.2082809 1.6385845 -2.775246 -2.4881811 -389.20309 0 1513100 -389.20309 -389.20309 -0.17615826 0.22994238 -0.18778247 -0.57063467 -389.20309 0 1513200 -389.20309 -389.20309 0.019858215 0.0437709 -0.15235357 0.16815731 -389.20309 0 1513300 -389.20309 -389.20309 0.0047214231 0.0067403944 0.0044758678 0.0029480071 -389.20309 0 1513400 -389.20309 -389.20309 6.074503e-06 0.00014796309 -2.7194366e-05 -0.00010254522 -389.20309 0 1513500 -389.20309 -389.20309 -1.8840094e-06 3.0263496e-07 -1.5429573e-06 -4.4117058e-06 -389.20309 0 1513531 -389.20309 -389.20309 1.2109082e-06 1.2342814e-06 1.322733e-06 1.0757102e-06 -389.20309 0 Loop time of 0.432666 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 = -389.19934504 -389.203090232 -389.203090232 Force two-norm initial, final = 0.630721 2.50409e-09 Force max component initial, final = 0.575637 1.57208e-09 Final line search alpha, max atom move = 1 1.57208e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34711 | 0.34711 | 0.34711 | 0.0 | 80.22 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 6.77 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 3.46 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.12 Other | | 0.04064 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1513531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513531 -389.27268 -389.27268 -281.8411 -124.41113 -91.552608 -629.55956 -389.27268 0 1513600 -389.2773 -389.2773 -55.60596 -47.565701 -68.018749 -51.23343 -389.2773 0 1513700 -389.27746 -389.27746 1.2740255 3.0400548 -0.2563089 1.0383306 -389.27746 0 1513800 -389.27747 -389.27747 0.10197381 -0.15127573 -0.80114403 1.2583412 -389.27747 0 1513900 -389.27747 -389.27747 -0.35362245 -0.33988865 -0.2516346 -0.46934409 -389.27747 0 1514000 -389.27747 -389.27747 -0.00047936644 0.0008123313 -0.0016557831 -0.00059464753 -389.27747 0 1514100 -389.27747 -389.27747 -1.5285522e-05 0.0001244632 -0.00010975782 -6.0561946e-05 -389.27747 0 1514139 -389.27747 -389.27747 -1.3525576e-08 4.4143481e-06 7.1603994e-07 -5.1709647e-06 -389.27747 0 Loop time of 0.35689 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272683057 -389.277472722 -389.277472722 Force two-norm initial, final = 0.796567 9.88527e-09 Force max component initial, final = 0.748303 6.14726e-09 Final line search alpha, max atom move = 1 6.14726e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28122 | 0.28122 | 0.28122 | 0.0 | 78.80 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 8.35 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.53 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.03279 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514139 -389.34411 -389.34411 -205.73148 -72.355782 -55.416889 -489.42177 -389.34411 0 1514200 -389.34725 -389.34725 -4.4907865 -2.0428572 -7.440206 -3.9892961 -389.34725 0 1514300 -389.34733 -389.34733 -1.6145712 -5.0277585 0.86470574 -0.6806608 -389.34733 0 1514400 -389.34733 -389.34733 -0.0086255004 -0.33334861 -0.21337334 0.52084545 -389.34733 0 1514500 -389.34733 -389.34733 -0.096667181 -0.097667058 -0.11386172 -0.078472764 -389.34733 0 1514600 -389.34733 -389.34733 -0.0020766888 -0.002072331 -0.0040032345 -0.00015450104 -389.34733 0 1514700 -389.34733 -389.34733 5.0484842e-05 -9.2626594e-05 5.3488996e-05 0.00019059212 -389.34733 0 1514800 -389.34733 -389.34733 4.5132366e-06 4.3934349e-06 4.7738359e-06 4.3724391e-06 -389.34733 0 1514900 -389.34733 -389.34733 -7.6581438e-10 -3.0581599e-08 -9.701027e-10 2.9254258e-08 -389.34733 0 1515000 -389.34733 -389.34733 -2.194668e-10 -1.4172779e-09 -2.540813e-09 3.2996906e-09 -389.34733 0 1515023 -389.34733 -389.34733 4.3311314e-10 1.2865096e-09 -1.7956651e-09 1.8084949e-09 -389.34733 0 Loop time of 0.496664 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344108285 -389.347327029 -389.347327029 Force two-norm initial, final = 0.618174 4.71574e-12 Force max component initial, final = 0.581463 2.14892e-12 Final line search alpha, max atom move = 1 2.14892e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41153 | 0.41153 | 0.41153 | 0.0 | 82.86 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 4.08 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.04763 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1515023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515023 -389.40022 -389.40022 -129.35288 -62.972798 -9.4761842 -315.60966 -389.40022 0 1515100 -389.40198 -389.40198 0.21840886 2.3988892 -1.5468312 -0.19683149 -389.40198 0 1515200 -389.402 -389.402 0.25307972 1.4182564 -2.3090067 1.6499895 -389.402 0 1515300 -389.402 -389.402 -0.00016619078 -0.012666662 0.0021660847 0.010002005 -389.402 0 1515400 -389.402 -389.402 0.0063836768 0.0022228825 -0.03218695 0.049115097 -389.402 0 1515500 -389.402 -389.402 0.00063189478 0.00023248875 -0.00020639531 0.0018695909 -389.402 0 1515600 -389.402 -389.402 5.7620691e-06 5.5923772e-06 5.8107655e-06 5.8830647e-06 -389.402 0 1515700 -389.402 -389.402 -2.782852e-08 -5.6355057e-08 -2.9082014e-08 1.9515118e-09 -389.402 0 1515800 -389.402 -389.402 8.4602121e-09 -9.2896105e-09 1.8141662e-08 1.6528585e-08 -389.402 0 1515808 -389.402 -389.402 4.7142091e-09 -8.4888221e-10 -1.1262857e-09 1.6117795e-08 -389.402 0 Loop time of 0.438656 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 = -389.400219976 -389.402004041 -389.402004041 Force two-norm initial, final = 0.408023 2.33539e-11 Force max component initial, final = 0.374845 1.91448e-11 Final line search alpha, max atom move = 1 1.91448e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36895 | 0.36895 | 0.36895 | 0.0 | 84.11 Neigh | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.93 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.15 Other | | 0.04188 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1515808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515808 -389.43253 -389.43253 -30.054314 -40.156527 52.98596 -102.99237 -389.43253 0 1515900 -389.43308 -389.43308 1.2564318 1.29768 1.2497688 1.2218466 -389.43308 0 1516000 -389.43308 -389.43308 -0.19573696 -0.84000574 0.28715578 -0.034360908 -389.43308 0 1516100 -389.43308 -389.43308 -0.05008822 -0.0031363679 -0.093151347 -0.053976945 -389.43308 0 1516200 -389.43308 -389.43308 -0.00035085775 0.00071069228 -0.0042161996 0.0024529341 -389.43308 0 1516300 -389.43308 -389.43308 -4.3042328e-05 0.00084590775 -0.00019600901 -0.00077902572 -389.43308 0 1516400 -389.43308 -389.43308 -5.1229139e-05 -5.8983996e-05 -2.6460249e-05 -6.8243172e-05 -389.43308 0 1516487 -389.43308 -389.43308 -4.9527449e-06 9.7793716e-06 -9.5891e-06 -1.5048506e-05 -389.43308 0 Loop time of 0.376202 on 1 procs for 679 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 = -389.432528999 -389.433078335 -389.433078335 Force two-norm initial, final = 0.168692 2.46246e-08 Force max component initial, final = 0.122298 1.78703e-08 Final line search alpha, max atom move = 1 1.78703e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 83.78 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 3.31 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 3.26 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.13 Other | | 0.03576 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1516487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516487 -389.43807 -389.43807 34.99227 40.656904 101.97166 -37.651757 -389.43807 0 1516500 -389.43808 -389.43808 4.0527338 4.4534588 4.038214 3.6665286 -389.43808 0 1516600 -389.43808 -389.43808 -0.81754631 -0.9614542 -1.1035484 -0.38763634 -389.43808 0 1516700 -389.43808 -389.43808 -0.44183922 -0.87355996 -0.38681704 -0.06514067 -389.43808 0 1516800 -389.43808 -389.43808 -0.76082771 -0.012007728 -1.1410951 -1.1293803 -389.43808 0 1516900 -389.43808 -389.43808 -0.0023001388 -0.074078825 -0.0019908521 0.06916926 -389.43808 0 1517000 -389.43808 -389.43808 -0.0078392655 -0.020813612 -0.021510865 0.018806681 -389.43808 0 1517100 -389.43808 -389.43808 5.7217304e-05 0.0001542825 0.00027376597 -0.00025639656 -389.43808 0 1517200 -389.43808 -389.43808 -6.9653511e-05 -7.4029434e-05 -6.7422269e-05 -6.7508831e-05 -389.43808 0 1517300 -389.43808 -389.43808 -2.377631e-06 1.3055843e-05 -1.1179842e-07 -2.0076938e-05 -389.43808 0 1517374 -389.43808 -389.43808 4.6168003e-08 3.6851389e-08 5.8201508e-08 4.3451111e-08 -389.43808 0 Loop time of 0.476161 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43806811 -389.438084916 -389.438084916 Force two-norm initial, final = 0.137993 9.74968e-11 Force max component initial, final = 0.121077 6.91013e-11 Final line search alpha, max atom move = 1 6.91013e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41193 | 0.41193 | 0.41193 | 0.0 | 86.51 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.36 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.13 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.13 Other | | 0.04688 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1517374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517374 -389.41275 -389.41275 58.957651 30.061514 77.903528 68.90791 -389.41275 0 1517400 -389.41344 -389.41344 -0.80771482 3.3751193 -3.3881576 -2.4101061 -389.41344 0 1517500 -389.41344 -389.41344 -0.71653002 -1.1312935 -0.36220665 -0.65608993 -389.41344 0 1517600 -389.41344 -389.41344 -0.31278718 -0.99717116 0.38904671 -0.33023708 -389.41344 0 1517700 -389.41344 -389.41344 -0.38391361 -0.51194799 -0.095568002 -0.54422484 -389.41344 0 1517800 -389.41344 -389.41344 -0.025726052 -0.016469073 -0.030909701 -0.029799383 -389.41344 0 1517900 -389.41344 -389.41344 -5.598842e-07 -0.00045789129 0.00051996776 -6.3756127e-05 -389.41344 0 1518000 -389.41344 -389.41344 -2.4205343e-07 1.1544714e-05 -1.9852313e-05 7.5814388e-06 -389.41344 0 1518100 -389.41344 -389.41344 8.1157978e-09 4.6914454e-08 4.2914741e-09 -2.6858535e-08 -389.41344 0 1518200 -389.41344 -389.41344 -1.136708e-08 -9.5036043e-09 -1.3458327e-08 -1.113931e-08 -389.41344 0 1518251 -389.41344 -389.41344 1.4919032e-09 2.8851976e-09 8.9902543e-10 6.9148655e-10 -389.41344 0 Loop time of 0.471988 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412748266 -389.413442312 -389.413442312 Force two-norm initial, final = 0.169843 8.29762e-12 Force max component initial, final = 0.092503 3.42628e-12 Final line search alpha, max atom move = 1 3.42628e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40683 | 0.40683 | 0.40683 | 0.0 | 86.20 Neigh | 0.003361 | 0.003361 | 0.003361 | 0.0 | 0.71 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 3.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04621 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1518251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518251 -389.35423 -389.35423 184.5756 143.21462 58.052863 352.45932 -389.35423 0 1518300 -389.35677 -389.35677 2.314211 3.8123087 1.3447241 1.7856002 -389.35677 0 1518400 -389.3568 -389.3568 -1.0207178 -1.1187166 -1.1305308 -0.81290593 -389.3568 0 1518500 -389.3568 -389.3568 -0.084103488 -0.08289342 -0.066923464 -0.10249358 -389.3568 0 1518600 -389.3568 -389.3568 0.0095159989 0.036503877 0.073703688 -0.081659568 -389.3568 0 1518700 -389.3568 -389.3568 -0.0013467499 0.0038785168 -0.0042721391 -0.0036466274 -389.3568 0 1518800 -389.3568 -389.3568 0.00022883017 0.00020386473 0.00054525869 -6.2632912e-05 -389.3568 0 1518900 -389.3568 -389.3568 -2.3245253e-05 -4.1082264e-05 -1.7683421e-05 -1.0970075e-05 -389.3568 0 1519000 -389.3568 -389.3568 1.6018865e-09 -7.2508847e-08 -1.2077601e-07 1.9809052e-07 -389.3568 0 1519100 -389.3568 -389.3568 -2.28707e-09 2.1086267e-09 5.7883069e-10 -9.5486675e-09 -389.3568 0 1519113 -389.3568 -389.3568 2.3393519e-08 1.0659622e-08 4.1735166e-08 1.7785768e-08 -389.3568 0 Loop time of 0.478604 on 1 procs for 862 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 = -389.354231159 -389.356802432 -389.356802432 Force two-norm initial, final = 0.500355 5.58606e-11 Force max component initial, final = 0.418539 4.95698e-11 Final line search alpha, max atom move = 1 4.95698e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40199 | 0.40199 | 0.40199 | 0.0 | 83.99 Neigh | 0.014531 | 0.014531 | 0.014531 | 0.0 | 3.04 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 3.23 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04591 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1519113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519113 -389.26893 -389.26893 270.55139 175.33326 81.470081 554.85082 -389.26893 0 1519200 -389.27354 -389.27354 -77.716505 -92.23832 -69.86381 -71.047385 -389.27354 0 1519300 -389.27357 -389.27357 1.1611921 0.96944168 1.962765 0.55136968 -389.27357 0 1519400 -389.27357 -389.27357 0.97972467 1.7815165 0.42305244 0.73460505 -389.27357 0 1519500 -389.27357 -389.27357 0.11130064 0.20114577 0.24963662 -0.11688046 -389.27357 0 1519600 -389.27357 -389.27357 -0.064333412 -0.29807992 0.048878671 0.056201009 -389.27357 0 1519700 -389.27357 -389.27357 -0.0026199386 -0.0032492787 -0.0021714105 -0.0024391267 -389.27357 0 1519800 -389.27357 -389.27357 -3.3531608e-05 -3.2531049e-05 -4.1619783e-05 -2.6443992e-05 -389.27357 0 1519835 -389.27357 -389.27357 -1.8559976e-05 -1.4878841e-05 9.6405183e-06 -5.0441605e-05 -389.27357 0 Loop time of 0.406272 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 = -389.268933829 -389.273568241 -389.273568241 Force two-norm initial, final = 0.747575 6.55713e-08 Force max component initial, final = 0.65901 5.99071e-08 Final line search alpha, max atom move = 1 5.99071e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33574 | 0.33574 | 0.33574 | 0.0 | 82.64 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 4.30 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 3.34 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.13 Other | | 0.03888 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519835 -389.16621 -389.16621 265.30863 89.544678 49.709178 656.67203 -389.16621 0 1519900 -389.17213 -389.17213 -24.53435 -27.453771 -22.384347 -23.764932 -389.17213 0 1520000 -389.1722 -389.1722 2.4825567 5.6029175 0.34123249 1.50352 -389.1722 0 1520100 -389.1722 -389.1722 0.05637662 -0.24927042 0.10037722 0.31802305 -389.1722 0 1520200 -389.1722 -389.1722 0.47045278 0.84393119 0.17024219 0.39718495 -389.1722 0 1520300 -389.1722 -389.1722 4.9206933e-05 -0.00015949548 0.0010410518 -0.00073393553 -389.1722 0 1520386 -389.1722 -389.1722 -0.0013055158 -0.0019194723 -0.0024067996 0.00040972467 -389.1722 0 Loop time of 0.314836 on 1 procs for 551 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 = -389.166205411 -389.172202527 -389.172202527 Force two-norm initial, final = 0.842076 3.69879e-06 Force max component initial, final = 0.780184 2.86059e-06 Final line search alpha, max atom move = 1 2.86059e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25724 | 0.25724 | 0.25724 | 0.0 | 81.71 Neigh | 0.016906 | 0.016906 | 0.016906 | 0.0 | 5.37 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 3.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.13 Other | | 0.02957 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1520386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520386 -389.05826 -389.05826 259.4084 44.866625 29.207014 704.15157 -389.05826 0 1520400 -389.06366 -389.06366 29.812636 65.039074 67.390291 -42.991456 -389.06366 0 1520500 -389.06474 -389.06474 -1.4927888 -2.9032088 -0.38288511 -1.1922726 -389.06474 0 1520600 -389.06476 -389.06476 -0.024941671 0.257214 0.013133345 -0.34517236 -389.06476 0 1520700 -389.06476 -389.06476 -0.30987628 -0.37037071 -0.30682846 -0.25242966 -389.06476 0 1520765 -389.06476 -389.06476 0.0012461331 0.002016344 0.010477985 -0.0087559298 -389.06476 0 Loop time of 0.23428 on 1 procs for 379 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 = -389.058263904 -389.064759443 -389.064759443 Force two-norm initial, final = 0.888623 1.78446e-05 Force max component initial, final = 0.836899 1.24592e-05 Final line search alpha, max atom move = 1 1.24592e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17812 | 0.17812 | 0.17812 | 0.0 | 76.03 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 11.33 Comm | 0.0085044 | 0.0085044 | 0.0085044 | 0.0 | 3.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.12 Other | | 0.02077 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 91 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 : 1520765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520765 -388.95439 -388.95439 330.06411 150.60396 80.413935 759.17444 -388.95439 0 1520800 -388.96128 -388.96128 -98.138031 -128.70832 -173.24157 7.5358036 -388.96128 0 1520900 -388.96186 -388.96186 -0.003519777 -15.392193 9.5162107 5.8654226 -388.96186 0 1521000 -388.96187 -388.96187 -0.12899178 -0.16551649 -0.40736406 0.18590521 -388.96187 0 1521100 -388.96187 -388.96187 -0.29941555 -0.17895274 -0.25894242 -0.46035149 -388.96187 0 1521150 -388.96187 -388.96187 0.053611439 0.034191778 0.06874596 0.057896579 -388.96187 0 Loop time of 0.241671 on 1 procs for 385 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 = -388.954394509 -388.961874308 -388.961874308 Force two-norm initial, final = 0.969987 0.000126194 Force max component initial, final = 0.902667 8.17968e-05 Final line search alpha, max atom move = 1 8.17968e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17994 | 0.17994 | 0.17994 | 0.0 | 74.45 Neigh | 0.03202 | 0.03202 | 0.03202 | 0.0 | 13.25 Comm | 0.0087702 | 0.0087702 | 0.0087702 | 0.0 | 3.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.12 Other | | 0.02062 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521150 -388.86653 -388.86653 414.20831 306.61961 134.88508 801.12022 -388.86653 0 1521200 -388.87513 -388.87513 -23.558792 -28.004709 -15.291599 -27.380068 -388.87513 0 1521300 -388.87578 -388.87578 -16.225557 -16.359047 -20.654944 -11.662681 -388.87578 0 1521400 -388.87579 -388.87579 -1.1356254 -1.6217494 -1.0062931 -0.77883356 -388.87579 0 1521500 -388.87579 -388.87579 -0.90174251 -0.6508646 -0.42789092 -1.626472 -388.87579 0 1521600 -388.87579 -388.87579 0.079020544 0.043503429 0.031809229 0.16174898 -388.87579 0 1521657 -388.87579 -388.87579 0.0074668191 -0.02520805 0.049458963 -0.0018504552 -388.87579 0 Loop time of 0.311056 on 1 procs for 507 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 = -388.866529073 -388.875789931 -388.875789931 Force two-norm initial, final = 1.07119 0.000100408 Force max component initial, final = 0.953115 5.89067e-05 Final line search alpha, max atom move = 1 5.89067e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23635 | 0.23635 | 0.23635 | 0.0 | 75.98 Neigh | 0.035193 | 0.035193 | 0.035193 | 0.0 | 11.31 Comm | 0.01106 | 0.01106 | 0.01106 | 0.0 | 3.56 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.11 Other | | 0.02804 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521657 -388.80358 -388.80358 307.71812 147.68298 97.540652 677.93072 -388.80358 0 1521700 -388.80919 -388.80919 8.9137827 33.778173 36.143664 -43.180489 -388.80919 0 1521800 -388.80977 -388.80977 -2.7327474 -0.94317546 2.1633042 -9.418371 -388.80977 0 1521900 -388.80979 -388.80979 -0.45801768 0.22239028 -0.76672244 -0.82972089 -388.80979 0 1522000 -388.80979 -388.80979 -1.1742875 -1.3963727 -1.2264762 -0.9000136 -388.80979 0 1522100 -388.80979 -388.80979 0.0014397405 0.019317356 -0.028530438 0.013532303 -388.80979 0 1522200 -388.80979 -388.80979 0.00040799533 5.4592946e-05 0.00062913417 0.00054025887 -388.80979 0 1522300 -388.80979 -388.80979 -6.0332274e-08 -4.3900652e-07 4.6634988e-07 -2.0834018e-07 -388.80979 0 1522400 -388.80979 -388.80979 -1.4315358e-08 1.3944002e-08 8.1482194e-08 -1.3837227e-07 -388.80979 0 1522468 -388.80979 -388.80979 5.7353698e-09 3.7229649e-09 6.7977066e-09 6.6854378e-09 -388.80979 0 Loop time of 0.472911 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803579886 -388.809789624 -388.809789624 Force two-norm initial, final = 0.863418 1.40942e-11 Force max component initial, final = 0.807296 8.10094e-12 Final line search alpha, max atom move = 1 8.10094e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37709 | 0.37709 | 0.37709 | 0.0 | 79.74 Neigh | 0.035621 | 0.035621 | 0.035621 | 0.0 | 7.53 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.44 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.13 Other | | 0.04321 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 126 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 : 1522468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522468 -388.75266 -388.75266 201.06726 137.63999 59.301379 406.26041 -388.75266 0 1522500 -388.75565 -388.75565 -6.8475744 -9.6160544 -14.959867 4.0331984 -388.75565 0 1522600 -388.75594 -388.75594 -4.9179989 -3.6875912 -8.19708 -2.8693254 -388.75594 0 1522700 -388.75595 -388.75595 -1.6776498 -0.48345061 -3.3738214 -1.1756774 -388.75595 0 1522800 -388.75595 -388.75595 -1.3754885 -0.92005823 -3.2788837 0.072476516 -388.75595 0 1522900 -388.75596 -388.75596 -0.60950823 -0.079314297 -0.78023716 -0.96897322 -388.75596 0 1523000 -388.75596 -388.75596 -0.01285916 -0.025154481 -0.0034136815 -0.010009317 -388.75596 0 1523100 -388.75596 -388.75596 -0.0090587549 -0.036502729 0.023958389 -0.014631925 -388.75596 0 1523200 -388.75596 -388.75596 0.00053530736 0.00067785422 0.0007361626 0.00019190526 -388.75596 0 1523300 -388.75596 -388.75596 0.00028841564 0.00029752049 0.00011412716 0.00045359926 -388.75596 0 1523400 -388.75596 -388.75596 6.9511957e-10 2.85767e-09 -2.0566912e-09 1.2843799e-09 -388.75596 0 1523442 -388.75596 -388.75596 -7.8021961e-08 -9.8563039e-08 -1.0471233e-07 -3.0790512e-08 -388.75596 0 Loop time of 0.551664 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.752663295 -388.755956881 -388.755956881 Force two-norm initial, final = 0.542491 1.80104e-10 Force max component initial, final = 0.484083 1.2484e-10 Final line search alpha, max atom move = 1 1.2484e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 81.82 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 5.35 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 3.34 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.13 Other | | 0.05156 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 104 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 : 1523442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523442 -388.71277 -388.71277 211.33059 220.16089 68.155802 345.67507 -388.71277 0 1523500 -388.71558 -388.71558 8.7798712 11.942181 6.7868894 7.6105432 -388.71558 0 1523600 -388.7157 -388.7157 -0.60687522 -0.79132262 -0.61009196 -0.4192111 -388.7157 0 1523700 -388.7157 -388.7157 0.13746571 0.24430011 0.042763682 0.12533332 -388.7157 0 1523800 -388.7157 -388.7157 -0.016708939 -0.024183857 -0.018500845 -0.0074421143 -388.7157 0 1523900 -388.7157 -388.7157 -0.00038232226 -0.016171882 0.0048213236 0.010203592 -388.7157 0 1524000 -388.7157 -388.7157 -0.00019917506 -0.00016694718 -0.00021286182 -0.0002177162 -388.7157 0 1524100 -388.7157 -388.7157 -3.3481741e-07 -2.5741978e-07 -3.6255479e-07 -3.8447767e-07 -388.7157 0 1524178 -388.7157 -388.7157 3.0121977e-08 2.6010673e-07 -1.4536342e-07 -2.4377381e-08 -388.7157 0 Loop time of 0.401572 on 1 procs for 736 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 = -388.712772025 -388.715700608 -388.715700608 Force two-norm initial, final = 0.51566 3.57513e-10 Force max component initial, final = 0.412073 3.10176e-10 Final line search alpha, max atom move = 1 3.10176e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33696 | 0.33696 | 0.33696 | 0.0 | 83.91 Neigh | 0.011824 | 0.011824 | 0.011824 | 0.0 | 2.94 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 3.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.03903 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524178 -388.68957 -388.68957 214.59138 328.13326 60.733412 254.90745 -388.68957 0 1524200 -388.69124 -388.69124 -2.6361075 -4.7760958 -7.1631048 4.0308782 -388.69124 0 1524300 -388.69184 -388.69184 3.6122591 0.69557658 6.6184297 3.522771 -388.69184 0 1524400 -388.69186 -388.69186 0.89009563 0.95590506 0.87730679 0.83707505 -388.69186 0 1524500 -388.69186 -388.69186 -0.21530246 -0.26117381 -0.17516223 -0.20957135 -388.69186 0 1524600 -388.69186 -388.69186 -0.025655397 -0.0070857263 -0.032632631 -0.037247834 -388.69186 0 1524700 -388.69186 -388.69186 -0.0052622993 -0.032885948 0.001049374 0.016049676 -388.69186 0 1524800 -388.69186 -388.69186 -5.059301e-05 6.6633757e-05 -0.00012210489 -9.6307899e-05 -388.69186 0 1524900 -388.69186 -388.69186 -2.7874616e-05 -2.8885064e-05 -2.8629036e-05 -2.610975e-05 -388.69186 0 1525000 -388.69186 -388.69186 -4.0415262e-07 -8.0965365e-07 -1.5656325e-07 -2.4624098e-07 -388.69186 0 1525024 -388.69186 -388.69186 3.3933622e-08 -2.2548282e-09 6.6811548e-08 3.7244145e-08 -388.69186 0 Loop time of 0.480751 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68956946 -388.691858669 -388.691858669 Force two-norm initial, final = 0.512374 1.02877e-10 Force max component initial, final = 0.391362 7.97501e-11 Final line search alpha, max atom move = 1 7.97501e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38767 | 0.38767 | 0.38767 | 0.0 | 80.64 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 6.27 Comm | 0.016666 | 0.016666 | 0.016666 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.12 Other | | 0.04556 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 Neighbor list builds = 105 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 : 1525024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525024 -388.68213 -388.68213 90.97258 150.13316 29.104817 93.679766 -388.68213 0 1525100 -388.68263 -388.68263 10.525036 -3.7541526 7.5192996 27.80996 -388.68263 0 1525200 -388.68265 -388.68265 0.384399 1.4253921 -0.38418135 0.11198629 -388.68265 0 1525300 -388.68265 -388.68265 -0.59244638 -1.0078517 -0.52537847 -0.24410899 -388.68265 0 1525400 -388.68265 -388.68265 0.043172829 0.26016501 0.078375896 -0.20902242 -388.68265 0 1525500 -388.68265 -388.68265 0.015707162 -0.022301523 0.057253548 0.01216946 -388.68265 0 1525600 -388.68265 -388.68265 0.052837184 0.034083499 0.089616755 0.034811298 -388.68265 0 1525700 -388.68265 -388.68265 0.018384577 0.017450405 0.012693099 0.025010228 -388.68265 0 1525800 -388.68265 -388.68265 -8.4972084e-06 -0.00060544013 2.0094322e-05 0.00055985418 -388.68265 0 1525900 -388.68265 -388.68265 9.5089319e-08 1.7082532e-07 9.0959876e-08 2.3482763e-08 -388.68265 0 1525932 -388.68265 -388.68265 3.091239e-08 3.4006989e-08 2.9938334e-08 2.8791846e-08 -388.68265 0 Loop time of 0.496215 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682134929 -388.682654498 -388.682654498 Force two-norm initial, final = 0.218927 7.82065e-11 Force max component initial, final = 0.179169 4.05918e-11 Final line search alpha, max atom move = 1 4.05918e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41634 | 0.41634 | 0.41634 | 0.0 | 83.90 Neigh | 0.013942 | 0.013942 | 0.013942 | 0.0 | 2.81 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.13 Other | | 0.04875 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14280 ave 14280 max 14280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14280 Ave neighs/atom = 123.103 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 : 1525932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525932 -388.68112 -388.68112 -17.19526 1.7919699 -22.332342 -31.045409 -388.68112 0 1526000 -388.68113 -388.68113 0.76201201 0.81583222 0.80666208 0.66354174 -388.68113 0 1526100 -388.68113 -388.68113 0.098837599 -0.23850185 0.0066984856 0.52831616 -388.68113 0 1526200 -388.68113 -388.68113 0.022646667 0.055289279 0.031992582 -0.019341861 -388.68113 0 1526300 -388.68113 -388.68113 0.011858527 0.0022248909 0.020570536 0.012780154 -388.68113 0 1526400 -388.68113 -388.68113 0.00057159541 0.00048178355 0.0010250489 0.0002079538 -388.68113 0 1526500 -388.68113 -388.68113 1.2832247e-07 1.0193015e-06 1.924499e-06 -2.5588331e-06 -388.68113 0 1526600 -388.68113 -388.68113 -1.8686388e-07 -2.9112574e-06 3.4578523e-06 -1.1071865e-06 -388.68113 0 1526700 -388.68113 -388.68113 1.1009624e-07 1.7405762e-07 4.6227303e-08 1.1000378e-07 -388.68113 0 1526765 -388.68113 -388.68113 2.523101e-09 2.4378733e-09 4.9247906e-09 2.0663928e-10 -388.68113 0 Loop time of 0.439026 on 1 procs for 833 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 = -388.681121991 -388.681134528 -388.681134528 Force two-norm initial, final = 0.0458156 1.17508e-11 Force max component initial, final = 0.0370606 5.87872e-12 Final line search alpha, max atom move = 1 5.87872e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37402 | 0.37402 | 0.37402 | 0.0 | 85.19 Neigh | 0.0052567 | 0.0052567 | 0.0052567 | 0.0 | 1.20 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 3.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.14 Other | | 0.04454 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1526765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526765 -388.68705 -388.68705 -119.02047 -123.7216 -73.439591 -159.9002 -388.68705 0 1526800 -388.68773 -388.68773 11.056832 -6.4091927 27.464232 12.115457 -388.68773 0 1526900 -388.68798 -388.68798 3.0295375 6.4217339 1.1751328 1.4917458 -388.68798 0 1527000 -388.68799 -388.68799 -0.87399337 -1.0387006 -1.9542507 0.37097112 -388.68799 0 1527100 -388.68799 -388.68799 0.002079337 0.54686507 -0.22900737 -0.31161968 -388.68799 0 1527200 -388.68799 -388.68799 0.014828502 0.014927203 0.015927649 0.013630655 -388.68799 0 1527300 -388.68799 -388.68799 -0.00028357456 -0.00029207367 -0.00031515434 -0.00024349567 -388.68799 0 1527400 -388.68799 -388.68799 5.4152266e-05 8.8287979e-05 0.00016954731 -9.5378491e-05 -388.68799 0 1527439 -388.68799 -388.68799 2.7397639e-05 2.8280935e-05 4.198068e-05 1.1931301e-05 -388.68799 0 Loop time of 0.373058 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687047284 -388.687987314 -388.687987314 Force two-norm initial, final = 0.261383 6.21928e-08 Force max component initial, final = 0.190872 5.00852e-08 Final line search alpha, max atom move = 1 5.00852e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30255 | 0.30255 | 0.30255 | 0.0 | 81.10 Neigh | 0.021392 | 0.021392 | 0.021392 | 0.0 | 5.73 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 3.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.14 Other | | 0.03571 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527439 -388.70839 -388.70839 -251.80732 -347.88002 -97.743908 -309.79802 -388.70839 0 1527500 -388.71124 -388.71124 16.13766 4.7389832 18.410651 25.263346 -388.71124 0 1527600 -388.71144 -388.71144 1.1979504 1.5162877 2.0420388 0.035524649 -388.71144 0 1527700 -388.71144 -388.71144 1.1530671 0.2992898 2.384896 0.77501567 -388.71144 0 1527800 -388.71144 -388.71144 0.032906245 0.17703081 0.004363759 -0.082675838 -388.71144 0 1527900 -388.71144 -388.71144 0.043540885 0.043540618 0.055051499 0.032030536 -388.71144 0 1528000 -388.71144 -388.71144 0.014117457 0.022000665 0.011900014 0.008451691 -388.71144 0 1528100 -388.71144 -388.71144 0.010092023 0.0041071142 0.017737364 0.0084315921 -388.71144 0 1528200 -388.71144 -388.71144 -1.109556e-06 0.00027853865 -0.00076414181 0.00048227449 -388.71144 0 1528260 -388.71144 -388.71144 6.631199e-06 -5.0420166e-05 0.00014553197 -7.5218205e-05 -388.71144 0 Loop time of 0.453928 on 1 procs for 821 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70839161 -388.711444777 -388.711444777 Force two-norm initial, final = 0.578043 2.1564e-07 Force max component initial, final = 0.415083 1.73497e-07 Final line search alpha, max atom move = 1 1.73497e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37462 | 0.37462 | 0.37462 | 0.0 | 82.53 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 4.33 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.14 Other | | 0.0436 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1528260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528260 -388.74923 -388.74923 -226.64153 -224.55039 -93.435132 -361.93907 -388.74923 0 1528300 -388.75217 -388.75217 22.307618 116.2031 -38.786409 -10.493839 -388.75217 0 1528400 -388.75241 -388.75241 -6.1176335 1.7038405 -11.834948 -8.2217928 -388.75241 0 1528500 -388.75242 -388.75242 0.25332162 -0.022828578 0.12374205 0.65905139 -388.75242 0 1528600 -388.75242 -388.75242 -0.16911618 -0.16893674 -0.059004834 -0.27940697 -388.75242 0 1528700 -388.75242 -388.75242 -0.065388886 -0.073060072 -0.20419765 0.081091064 -388.75242 0 1528800 -388.75242 -388.75242 -0.023223756 -0.030316768 -0.039050131 -0.00030437045 -388.75242 0 1528900 -388.75242 -388.75242 -0.020742432 -0.012579911 0.0015448318 -0.051192216 -388.75242 0 1529000 -388.75242 -388.75242 -0.040186701 -0.0092579654 -0.058599307 -0.052702829 -388.75242 0 1529100 -388.75242 -388.75242 -0.00020731472 -0.00023698013 -0.00017695692 -0.00020800711 -388.75242 0 1529195 -388.75242 -388.75242 3.6140999e-07 6.2101531e-07 -1.0995157e-06 1.5627304e-06 -388.75242 0 Loop time of 0.516002 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749226798 -388.752422288 -388.752422288 Force two-norm initial, final = 0.537843 4.8724e-09 Force max component initial, final = 0.431578 1.86342e-09 Final line search alpha, max atom move = 1 1.86342e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42671 | 0.42671 | 0.42671 | 0.0 | 82.69 Neigh | 0.021967 | 0.021967 | 0.021967 | 0.0 | 4.26 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 3.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.13 Other | | 0.04938 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1529195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529195 -388.8041 -388.8041 -196.69258 -124.69013 -77.716615 -387.67099 -388.8041 0 1529200 -388.80595 -388.80595 47.717751 -81.229362 -166.96824 391.35086 -388.80595 0 1529300 -388.80736 -388.80736 -2.165893 7.075115 -15.583661 2.0108673 -388.80736 0 1529400 -388.80738 -388.80738 0.90789034 0.37798815 2.1977658 0.14791712 -388.80738 0 1529500 -388.80738 -388.80738 0.17247225 0.44802144 -0.05570604 0.12510134 -388.80738 0 1529600 -388.80738 -388.80738 -0.014860851 -0.043734852 -0.053753339 0.052905639 -388.80738 0 1529700 -388.80738 -388.80738 -0.00016747354 -0.00023643144 -8.3691075e-05 -0.00018229811 -388.80738 0 1529800 -388.80738 -388.80738 -5.8259468e-05 2.8089149e-06 -6.4636315e-05 -0.00011295101 -388.80738 0 1529900 -388.80738 -388.80738 5.9893526e-08 9.0078568e-06 -9.0524574e-06 2.2428127e-07 -388.80738 0 1530000 -388.80738 -388.80738 5.5219977e-08 5.9042288e-08 5.324122e-08 5.3376423e-08 -388.80738 0 1530027 -388.80738 -388.80738 -2.7651177e-08 -2.6284598e-08 -3.1422805e-08 -2.5246129e-08 -388.80738 0 Loop time of 0.460783 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 = -388.804101767 -388.807381572 -388.807381572 Force two-norm initial, final = 0.518269 6.46252e-11 Force max component initial, final = 0.462025 3.74306e-11 Final line search alpha, max atom move = 1 3.74306e-11 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37962 | 0.37962 | 0.37962 | 0.0 | 82.39 Neigh | 0.020764 | 0.020764 | 0.020764 | 0.0 | 4.51 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.35 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04428 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 74 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 : 1530027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530027 -388.87018 -388.87018 -210.20158 -119.66601 -69.281446 -441.65729 -388.87018 0 1530100 -388.87411 -388.87411 -14.791541 -38.269757 8.5730413 -14.677907 -388.87411 0 1530200 -388.87416 -388.87416 -17.987663 -20.367296 -27.823917 -5.7717773 -388.87416 0 1530300 -388.87417 -388.87417 -0.073864629 -0.3127999 -0.088377913 0.17958393 -388.87417 0 1530400 -388.87417 -388.87417 -0.14632554 -0.17693351 -0.1339119 -0.12813122 -388.87417 0 1530500 -388.87417 -388.87417 -0.00057073871 -0.0006253086 -2.4018425e-05 -0.0010628891 -388.87417 0 1530552 -388.87417 -388.87417 -0.00031552702 0.00077410003 0.0055536925 -0.0072743736 -388.87417 0 Loop time of 0.304488 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870184468 -388.874165466 -388.874165466 Force two-norm initial, final = 0.581109 1.0967e-05 Force max component initial, final = 0.526142 8.66636e-06 Final line search alpha, max atom move = 1 8.66636e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23957 | 0.23957 | 0.23957 | 0.0 | 78.68 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 8.48 Comm | 0.010744 | 0.010744 | 0.010744 | 0.0 | 3.53 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.13 Other | | 0.02789 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530552 -388.94923 -388.94923 -318.28727 -300.80356 -106.44195 -547.6163 -388.94923 0 1530600 -388.95468 -388.95468 -4.7921308 -5.2175357 -4.0722647 -5.0865919 -388.95468 0 1530700 -388.95491 -388.95491 1.9123868 1.9441548 1.9588093 1.8341962 -388.95491 0 1530800 -388.95491 -388.95491 0.051492099 1.1817193 -0.54281003 -0.484433 -388.95491 0 1530900 -388.95491 -388.95491 -0.21928519 -0.8141694 0.088994836 0.067319009 -388.95491 0 1531000 -388.95491 -388.95491 0.0028783174 0.0044226605 0.0037417506 0.00047054122 -388.95491 0 1531100 -388.95491 -388.95491 -0.00074066283 -0.00076875107 -0.00075601947 -0.00069721795 -388.95491 0 1531200 -388.95491 -388.95491 9.3148465e-06 1.1996564e-05 1.0062064e-05 5.885911e-06 -388.95491 0 1531300 -388.95491 -388.95491 7.4556918e-08 -3.7919393e-06 6.4416167e-06 -2.4260067e-06 -388.95491 0 1531307 -388.95491 -388.95491 -4.209991e-09 -1.1381402e-07 -3.8248373e-08 1.3943242e-07 -388.95491 0 Loop time of 0.42301 on 1 procs for 755 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 = -388.949230049 -388.954908813 -388.954908813 Force two-norm initial, final = 0.788591 1.27733e-09 Force max component initial, final = 0.65209 2.50743e-10 Final line search alpha, max atom move = 1 2.50743e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34547 | 0.34547 | 0.34547 | 0.0 | 81.67 Neigh | 0.022422 | 0.022422 | 0.022422 | 0.0 | 5.30 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 3.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.13 Other | | 0.04016 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1531307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531307 -389.04336 -389.04336 -319.68911 -215.17858 -64.008001 -679.88077 -389.04336 0 1531400 -389.05094 -389.05094 -8.1759248 -27.076497 -27.781522 30.330245 -389.05094 0 1531500 -389.05113 -389.05113 -0.59965892 1.8512501 -3.1375693 -0.51265757 -389.05113 0 1531600 -389.05113 -389.05113 -1.3021978 0.38742509 -2.4051143 -1.8889042 -389.05113 0 1531700 -389.05113 -389.05113 -0.038581812 -0.033047475 -0.045141274 -0.037556688 -389.05113 0 1531800 -389.05113 -389.05113 -0.15897748 -0.25084509 -0.14298329 -0.083104047 -389.05113 0 1531900 -389.05113 -389.05113 -0.0045514513 -0.0018177653 -0.0076588699 -0.0041777188 -389.05113 0 1531990 -389.05113 -389.05113 -0.00064259892 -0.00088472697 -9.7668031e-05 -0.00094540174 -389.05113 0 Loop time of 0.395725 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043358594 -389.051133138 -389.051133138 Force two-norm initial, final = 0.886661 1.85608e-06 Force max component initial, final = 0.809125 1.12529e-06 Final line search alpha, max atom move = 1 1.12529e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31435 | 0.31435 | 0.31435 | 0.0 | 79.44 Neigh | 0.030236 | 0.030236 | 0.030236 | 0.0 | 7.64 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.03666 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 104 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 : 1531990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531990 -389.15236 -389.15236 -294.55674 -103.5616 -20.667199 -759.44142 -389.15236 0 1532000 -389.15753 -389.15753 176.75868 23.602568 -38.418842 545.09233 -389.15753 0 1532100 -389.16001 -389.16001 11.425464 15.938594 9.7966523 8.5411466 -389.16001 0 1532200 -389.16006 -389.16006 -1.1248755 -3.4038821 0.12367079 -0.094415242 -389.16006 0 1532300 -389.16006 -389.16006 -0.566877 -1.1917631 0.38804476 -0.89691268 -389.16006 0 1532400 -389.16006 -389.16006 0.23753278 0.22487726 0.27104795 0.21667312 -389.16006 0 1532500 -389.16006 -389.16006 0.026769782 0.017818998 0.037925693 0.024564656 -389.16006 0 1532600 -389.16006 -389.16006 -0.0018834004 -0.03471411 0.036088005 -0.0070240966 -389.16006 0 1532700 -389.16006 -389.16006 1.5292773e-05 -3.7892825e-05 -5.2959208e-05 0.00013673035 -389.16006 0 1532759 -389.16006 -389.16006 1.7053019e-06 -1.642428e-05 2.9826211e-05 -8.2860258e-06 -389.16006 0 Loop time of 0.440115 on 1 procs for 769 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 = -389.152355561 -389.160061237 -389.160061237 Force two-norm initial, final = 0.948302 1.7909e-07 Force max component initial, final = 0.903183 4.17217e-08 Final line search alpha, max atom move = 1 4.17217e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3476 | 0.3476 | 0.3476 | 0.0 | 78.98 Neigh | 0.034656 | 0.034656 | 0.034656 | 0.0 | 7.87 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.59 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.04143 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 123 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532759 -389.26198 -389.26198 -306.07907 -128.01638 -83.043747 -707.17707 -389.26198 0 1532800 -389.26855 -389.26855 1.6703785 -33.875984 4.3861716 34.500948 -389.26855 0 1532900 -389.26879 -389.26879 0.61149646 0.60725915 0.33524188 0.89198833 -389.26879 0 1533000 -389.26881 -389.26881 -0.011041277 -0.12011963 0.2636853 -0.1766895 -389.26881 0 1533100 -389.26881 -389.26881 0.14317608 0.11570677 0.29413793 0.019683535 -389.26881 0 1533200 -389.26881 -389.26881 -0.0022585931 -0.019671969 0.025307685 -0.012411495 -389.26881 0 1533300 -389.26881 -389.26881 -7.2339485e-05 -0.00033110684 0.0035076333 -0.0033935449 -389.26881 0 1533400 -389.26881 -389.26881 -0.00015530288 6.6245528e-05 -0.0001146136 -0.00041754056 -389.26881 0 1533500 -389.26881 -389.26881 1.639602e-06 1.664498e-06 1.5508761e-06 1.7034319e-06 -389.26881 0 1533600 -389.26881 -389.26881 2.2125435e-07 3.2697303e-07 2.27297e-07 1.0949301e-07 -389.26881 0 1533633 -389.26881 -389.26881 -1.7797381e-09 -1.0502601e-09 -1.9619363e-09 -2.3270179e-09 -389.26881 0 Loop time of 0.498405 on 1 procs for 874 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 = -389.261976071 -389.268806995 -389.268806995 Force two-norm initial, final = 0.901948 1.2306e-11 Force max component initial, final = 0.84057 2.82353e-12 Final line search alpha, max atom move = 1 2.82353e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39859 | 0.39859 | 0.39859 | 0.0 | 79.97 Neigh | 0.033742 | 0.033742 | 0.033742 | 0.0 | 6.77 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 3.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.13 Other | | 0.04771 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 121 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533633 -389.3586 -389.3586 -257.03203 -131.95162 -87.088586 -552.05588 -389.3586 0 1533700 -389.36339 -389.36339 3.4883988 7.2765231 8.5312262 -5.342553 -389.36339 0 1533800 -389.36346 -389.36346 -0.64814911 -0.83397506 -1.2114073 0.10093501 -389.36346 0 1533900 -389.36346 -389.36346 0.03701826 -0.54297313 -0.25515073 0.90917864 -389.36346 0 1534000 -389.36346 -389.36346 -0.42760789 -0.38137804 -0.49062197 -0.41082366 -389.36346 0 1534068 -389.36346 -389.36346 0.00027691336 0.0014506774 3.2774003e-05 -0.00065271129 -389.36346 0 Loop time of 0.256945 on 1 procs for 435 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3586012 -389.363458924 -389.363458924 Force two-norm initial, final = 0.724175 7.50065e-06 Force max component initial, final = 0.655903 1.89301e-06 Final line search alpha, max atom move = 1 1.89301e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1968 | 0.1968 | 0.1968 | 0.0 | 76.59 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 10.57 Comm | 0.0093949 | 0.0093949 | 0.0093949 | 0.0 | 3.66 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.12 Other | | 0.02324 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534068 -389.43193 -389.43193 -170.74365 -81.140669 -58.482462 -372.60783 -389.43193 0 1534100 -389.43458 -389.43458 -16.304651 4.8875864 -45.282801 -8.5187393 -389.43458 0 1534200 -389.43475 -389.43475 -1.1186586 -0.41077796 2.335363 -5.2805609 -389.43475 0 1534300 -389.43475 -389.43475 -0.089148335 0.65445335 -0.51844264 -0.40345571 -389.43475 0 1534400 -389.43475 -389.43475 -0.20076931 -0.29590125 -0.79539 0.48898332 -389.43475 0 1534500 -389.43475 -389.43475 -0.11311005 -0.27389383 -0.0045761764 -0.060860151 -389.43475 0 1534600 -389.43475 -389.43475 -0.00038589792 -0.0011082581 0.00094825277 -0.00099768843 -389.43475 0 1534700 -389.43475 -389.43475 -0.00048266752 0.00012043937 -0.00094917946 -0.00061926248 -389.43475 0 1534800 -389.43475 -389.43475 5.084544e-05 -0.00015087382 0.00055940805 -0.00025599792 -389.43475 0 1534900 -389.43475 -389.43475 -1.7553765e-06 -1.8934862e-06 -1.4846081e-06 -1.8880351e-06 -389.43475 0 1535000 -389.43475 -389.43475 -2.2810264e-10 -1.0004096e-09 3.6674384e-10 -5.0642183e-11 -389.43475 0 1535003 -389.43475 -389.43475 1.0748861e-09 4.0491453e-09 -3.091873e-09 2.267386e-09 -389.43475 0 Loop time of 0.511315 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431932467 -389.434751997 -389.434751997 Force two-norm initial, final = 0.494908 7.59219e-12 Force max component initial, final = 0.442546 4.80748e-12 Final line search alpha, max atom move = 1 4.80748e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42214 | 0.42214 | 0.42214 | 0.0 | 82.56 Neigh | 0.02073 | 0.02073 | 0.02073 | 0.0 | 4.05 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 3.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.05053 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1535003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535003 -389.47577 -389.47577 -70.299963 34.910255 -90.543504 -155.26664 -389.47577 0 1535100 -389.47671 -389.47671 -0.40629691 0.39251019 -5.4571917 3.8457908 -389.47671 0 1535200 -389.47671 -389.47671 0.0023687541 -0.010075982 0.055529661 -0.038347417 -389.47671 0 1535300 -389.47671 -389.47671 0.0010900162 0.0010262722 -0.00043864766 0.002682424 -389.47671 0 1535400 -389.47671 -389.47671 5.3610805e-06 -1.5846435e-05 1.8173872e-05 1.3755805e-05 -389.47671 0 1535500 -389.47671 -389.47671 -1.5114495e-07 -1.3148186e-07 -2.0358773e-07 -1.1836526e-07 -389.47671 0 1535574 -389.47671 -389.47671 2.2648319e-08 2.5545461e-08 2.0618527e-08 2.1780971e-08 -389.47671 0 Loop time of 0.307306 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 = -389.475767995 -389.47671194 -389.47671194 Force two-norm initial, final = 0.244449 4.83904e-11 Force max component initial, final = 0.184363 3.03243e-11 Final line search alpha, max atom move = 1 3.03243e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25739 | 0.25739 | 0.25739 | 0.0 | 83.76 Neigh | 0.0091531 | 0.0091531 | 0.0091531 | 0.0 | 2.98 Comm | 0.010225 | 0.010225 | 0.010225 | 0.0 | 3.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.12 Other | | 0.03011 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 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 : 1535574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535574 -389.48683 -389.48683 -68.101658 -0.82704824 -117.24331 -86.234613 -389.48683 0 1535600 -389.48689 -389.48689 -11.310012 -15.189246 -9.5454839 -9.1953051 -389.48689 0 1535700 -389.4869 -389.4869 -0.026934181 0.071816222 0.5643892 -0.71700797 -389.4869 0 1535800 -389.4869 -389.4869 0.11894398 -0.015787664 0.075254053 0.29736554 -389.4869 0 1535900 -389.4869 -389.4869 -0.08050704 -0.18002126 -0.089430772 0.027930915 -389.4869 0 1536000 -389.4869 -389.4869 -0.011557135 -0.078733654 0.03257862 0.011483631 -389.4869 0 1536053 -389.4869 -389.4869 0.0067133533 0.0069159812 0.0064548392 0.0067692396 -389.4869 0 Loop time of 0.254662 on 1 procs for 479 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 = -389.486833411 -389.486898906 -389.486898906 Force two-norm initial, final = 0.173631 1.38517e-05 Force max component initial, final = 0.139198 8.20954e-06 Final line search alpha, max atom move = 1 8.20954e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2159 | 0.2159 | 0.2159 | 0.0 | 84.78 Neigh | 0.0048492 | 0.0048492 | 0.0048492 | 0.0 | 1.90 Comm | 0.0082796 | 0.0082796 | 0.0082796 | 0.0 | 3.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.14 Other | | 0.02524 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 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 : 1536053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536053 -389.46419 -389.46419 25.797239 80.692526 -63.012303 59.711493 -389.46419 0 1536100 -389.46476 -389.46476 4.8530681 0.26050488 10.865584 3.4331153 -389.46476 0 1536200 -389.46476 -389.46476 0.12324067 0.033059099 0.055423426 0.28123949 -389.46476 0 1536300 -389.46476 -389.46476 0.033767674 0.081472471 -0.08443294 0.10426349 -389.46476 0 1536400 -389.46476 -389.46476 0.012025739 -0.038469659 -0.0036871604 0.078234035 -389.46476 0 1536500 -389.46476 -389.46476 4.7133414e-05 -0.00033015416 -4.7812794e-05 0.00051936719 -389.46476 0 1536514 -389.46476 -389.46476 6.5658843e-05 0.0001948866 -6.2576446e-05 6.4666374e-05 -389.46476 0 Loop time of 0.245542 on 1 procs for 461 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 = -389.464185334 -389.464762649 -389.464762649 Force two-norm initial, final = 0.173026 1.13586e-06 Force max component initial, final = 0.0957931 2.61145e-07 Final line search alpha, max atom move = 1 2.61145e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20727 | 0.20727 | 0.20727 | 0.0 | 84.41 Neigh | 0.0054903 | 0.0054903 | 0.0054903 | 0.0 | 2.24 Comm | 0.0080886 | 0.0080886 | 0.0080886 | 0.0 | 3.29 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.13 Other | | 0.0243 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14431 Ave neighs/atom = 124.405 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536514 -389.41362 -389.41362 108.97961 65.994236 9.7420087 251.20257 -389.41362 0 1536600 -389.41525 -389.41525 24.967374 31.490718 27.455243 15.956161 -389.41525 0 1536700 -389.41526 -389.41526 0.71705325 1.1195022 0.66977373 0.36188384 -389.41526 0 1536800 -389.41526 -389.41526 0.28108015 0.34724168 0.23964 0.25635877 -389.41526 0 1536900 -389.41526 -389.41526 0.0012571597 -0.019523682 0.0034643639 0.019830797 -389.41526 0 1536944 -389.41526 -389.41526 -0.0047388325 -0.0061384688 -0.0011427152 -0.0069353136 -389.41526 0 Loop time of 0.245674 on 1 procs for 430 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 = -389.413615632 -389.415256972 -389.415256972 Force two-norm initial, final = 0.34804 1.22773e-05 Force max component initial, final = 0.298224 8.23309e-06 Final line search alpha, max atom move = 1 8.23309e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19546 | 0.19546 | 0.19546 | 0.0 | 79.56 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 7.29 Comm | 0.0087671 | 0.0087671 | 0.0087671 | 0.0 | 3.57 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.13 Other | | 0.02317 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1536944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536944 -389.34308 -389.34308 165.90493 36.768525 63.514644 397.43161 -389.34308 0 1537000 -389.34575 -389.34575 -6.9828769 -9.2906892 -14.452208 2.7942663 -389.34575 0 1537100 -389.34579 -389.34579 0.32742208 0.23636146 0.39956588 0.34633889 -389.34579 0 1537200 -389.34579 -389.34579 0.43041106 0.57638805 0.21398137 0.50086377 -389.34579 0 1537300 -389.34579 -389.34579 0.20595513 0.23864665 0.066879253 0.31233949 -389.34579 0 1537400 -389.34579 -389.34579 -0.0020118311 -0.0032991394 -0.0069188394 0.0041824854 -389.34579 0 1537500 -389.34579 -389.34579 3.9064509e-06 5.1347229e-05 -8.9820907e-05 5.0193031e-05 -389.34579 0 1537571 -389.34579 -389.34579 5.617743e-06 6.8343457e-06 4.9473537e-06 5.0715295e-06 -389.34579 0 Loop time of 0.347966 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343084839 -389.345792831 -389.345792831 Force two-norm initial, final = 0.519853 1.17409e-08 Force max component initial, final = 0.471896 8.11756e-09 Final line search alpha, max atom move = 1 8.11756e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27987 | 0.27987 | 0.27987 | 0.0 | 80.43 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 6.21 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 3.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.12 Other | | 0.03373 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1537571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537571 -389.26155 -389.26155 209.90716 32.44105 97.804034 499.47641 -389.26155 0 1537600 -389.2649 -389.2649 -2.9977894 52.095022 -59.934128 -1.154262 -389.2649 0 1537700 -389.26515 -389.26515 -0.30340567 0.069389716 -0.73664593 -0.24296079 -389.26515 0 1537800 -389.26515 -389.26515 0.06789907 0.32854295 -0.0043393018 -0.12050643 -389.26515 0 1537900 -389.26515 -389.26515 0.2297087 0.24890045 0.2226308 0.21759487 -389.26515 0 1538000 -389.26515 -389.26515 -0.00027317994 -0.0031466914 0.00013763196 0.0021895196 -389.26515 0 1538100 -389.26515 -389.26515 1.9645307e-05 0.0001333313 -0.000177513 0.00010311763 -389.26515 0 1538200 -389.26515 -389.26515 3.036003e-06 5.7103444e-06 1.4501533e-05 -1.1103868e-05 -389.26515 0 1538300 -389.26515 -389.26515 3.2349993e-07 4.1295704e-07 2.6444702e-07 2.9309575e-07 -389.26515 0 1538400 -389.26515 -389.26515 -2.5624205e-08 -8.0395498e-09 -4.0716517e-08 -2.8116548e-08 -389.26515 0 1538500 -389.26515 -389.26515 -4.4347013e-09 -7.8483741e-09 -3.4678201e-09 -1.9879096e-09 -389.26515 0 1538579 -389.26515 -389.26515 7.9531452e-11 2.1664487e-09 -1.5348726e-09 -3.9298169e-10 -389.26515 0 Loop time of 0.544711 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261546136 -389.265150141 -389.265150141 Force two-norm initial, final = 0.645382 3.42391e-12 Force max component initial, final = 0.593197 2.57403e-12 Final line search alpha, max atom move = 1 2.57403e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44934 | 0.44934 | 0.44934 | 0.0 | 82.49 Neigh | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.89 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.45 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Other | | 0.05453 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1538579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538579 -389.17908 -389.17908 222.54822 36.942838 107.04098 523.66085 -389.17908 0 1538600 -389.1824 -389.1824 3.0791677 50.350781 -8.060993 -33.052285 -389.1824 0 1538700 -389.18276 -389.18276 3.8093969 3.5649585 4.056705 3.8065272 -389.18276 0 1538800 -389.18277 -389.18277 0.1989488 -0.23003418 0.42227424 0.40460635 -389.18277 0 1538900 -389.18277 -389.18277 0.14082036 0.51088557 0.29014346 -0.37856796 -389.18277 0 1539000 -389.18277 -389.18277 0.0051113216 0.035705034 -0.023658846 0.0032877763 -389.18277 0 1539100 -389.18277 -389.18277 0.0017157691 0.0014824311 -0.0034594435 0.0071243198 -389.18277 0 1539200 -389.18277 -389.18277 0.00014505794 0.00015968867 6.1845189e-05 0.00021363995 -389.18277 0 1539300 -389.18277 -389.18277 -6.0156463e-06 -6.810159e-06 -6.765259e-06 -4.4715211e-06 -389.18277 0 1539400 -389.18277 -389.18277 8.8990656e-08 6.2413216e-08 1.140662e-07 9.0492555e-08 -389.18277 0 1539500 -389.18277 -389.18277 8.4159175e-09 -4.1763714e-11 2.6364644e-08 -1.0751277e-09 -389.18277 0 1539600 -389.18277 -389.18277 1.1641146e-08 2.5370482e-08 -8.3212715e-10 1.0385083e-08 -389.18277 0 1539670 -389.18277 -389.18277 9.0967445e-09 5.3614852e-09 1.0417763e-08 1.1510985e-08 -389.18277 0 Loop time of 0.580387 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 = -389.179078988 -389.182770961 -389.182770961 Force two-norm initial, final = 0.673413 1.9953e-11 Force max component initial, final = 0.62211 1.36738e-11 Final line search alpha, max atom move = 1 1.36738e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48341 | 0.48341 | 0.48341 | 0.0 | 83.29 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 3.27 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 3.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05757 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1539670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539670 -389.24675 -389.24675 -137.07552 -13.402737 -59.046203 -338.77761 -389.24675 0 1539700 -389.24844 -389.24844 -18.262942 -28.733758 -11.236728 -14.818341 -389.24844 0 1539800 -389.24855 -389.24855 -0.69282421 -3.0241885 -0.43474333 1.3804592 -389.24855 0 1539900 -389.24855 -389.24855 0.82194428 1.2301847 0.65989554 0.57575261 -389.24855 0 1540000 -389.24855 -389.24855 0.243698 0.33832597 0.057586914 0.33518111 -389.24855 0 1540100 -389.24855 -389.24855 -0.007381457 0.010860703 0.11258654 -0.14559161 -389.24855 0 1540200 -389.24855 -389.24855 0.019627989 0.017969457 0.02361601 0.0172985 -389.24855 0 1540300 -389.24855 -389.24855 -0.017497281 -0.015817278 -0.017996012 -0.018678552 -389.24855 0 1540400 -389.24855 -389.24855 0.0028564971 0.0031689048 0.0029037948 0.0024967916 -389.24855 0 1540424 -389.24855 -389.24855 -2.4110851e-06 -4.6768306e-05 2.9577395e-05 9.9576561e-06 -389.24855 0 Loop time of 0.406453 on 1 procs for 754 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 = -389.246752806 -389.248552505 -389.248552505 Force two-norm initial, final = 0.433215 3.84e-07 Force max component initial, final = 0.402605 1.04248e-07 Final line search alpha, max atom move = 1 1.04248e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33528 | 0.33528 | 0.33528 | 0.0 | 82.49 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 4.12 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.43 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.14 Other | | 0.03982 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1540424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540424 -389.17408 -389.17408 177.62127 16.860096 85.12776 430.87596 -389.17408 0 1540500 -389.17653 -389.17653 -5.090801 -10.342328 2.1449739 -7.0750494 -389.17653 0 1540600 -389.17656 -389.17656 -1.2457291 -3.074184 -0.40581224 -0.25719101 -389.17656 0 1540700 -389.17656 -389.17656 -1.7125073 -2.0420811 -1.4892586 -1.6061821 -389.17656 0 1540800 -389.17656 -389.17656 -0.002884383 -0.16793983 -0.11866525 0.27795193 -389.17656 0 1540900 -389.17656 -389.17656 -0.034228225 -0.33480556 0.097226109 0.13489478 -389.17656 0 1541000 -389.17656 -389.17656 0.01621092 0.021773241 0.044844434 -0.017984915 -389.17656 0 1541100 -389.17656 -389.17656 -0.00052800859 -0.00046952116 -0.001231271 0.00011676645 -389.17656 0 1541200 -389.17656 -389.17656 1.3409718e-05 4.2856217e-07 -0.000498917 0.0005387176 -389.17656 0 1541264 -389.17656 -389.17656 4.6021889e-08 -1.4464563e-05 -3.7496574e-05 5.2099202e-05 -389.17656 0 Loop time of 0.460368 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174083395 -389.176558393 -389.176558393 Force two-norm initial, final = 0.551588 7.83937e-08 Force max component initial, final = 0.511934 6.18947e-08 Final line search alpha, max atom move = 1 6.18947e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3732 | 0.3732 | 0.3732 | 0.0 | 81.07 Neigh | 0.02602 | 0.02602 | 0.02602 | 0.0 | 5.65 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 3.47 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.13 Other | | 0.04453 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541264 -389.11261 -389.11261 165.62118 50.940516 66.286805 379.63622 -389.11261 0 1541300 -389.11438 -389.11438 -4.1455232 -2.0884894 -2.6496285 -7.6984516 -389.11438 0 1541400 -389.11451 -389.11451 -24.086527 -39.741221 -8.7734924 -23.744867 -389.11451 0 1541500 -389.11451 -389.11451 -1.1166993 -2.2371002 0.016553455 -1.1295513 -389.11451 0 1541600 -389.11452 -389.11452 -0.30125214 -0.070434968 -0.55500361 -0.27831784 -389.11452 0 1541664 -389.11452 -389.11452 -0.010130652 -0.0077136602 -0.010439846 -0.012238449 -389.11452 0 Loop time of 0.232504 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112609766 -389.114515082 -389.114515082 Force two-norm initial, final = 0.486075 4.32621e-05 Force max component initial, final = 0.451179 1.4544e-05 Final line search alpha, max atom move = 1 1.4544e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17863 | 0.17863 | 0.17863 | 0.0 | 76.83 Neigh | 0.023796 | 0.023796 | 0.023796 | 0.0 | 10.23 Comm | 0.0083709 | 0.0083709 | 0.0083709 | 0.0 | 3.60 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.13 Other | | 0.02136 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 84 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 : 1541664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541664 -389.06511 -389.06511 106.99268 -14.174523 29.59375 305.55881 -389.06511 0 1541700 -389.06616 -389.06616 19.297739 56.743858 9.9037518 -8.7543939 -389.06616 0 1541800 -389.06626 -389.06626 1.2513099 5.1521851 0.048101912 -1.4463575 -389.06626 0 1541900 -389.06626 -389.06626 0.44395366 0.32161848 0.58511889 0.42512363 -389.06626 0 1542000 -389.06626 -389.06626 0.63171274 0.55383757 0.8479536 0.49334704 -389.06626 0 1542100 -389.06626 -389.06626 -0.039889539 -0.033830943 -0.047749935 -0.038087739 -389.06626 0 1542105 -389.06626 -389.06626 0.0013188512 0.0019941375 -0.001742175 0.0037045911 -389.06626 0 Loop time of 0.246957 on 1 procs for 441 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 = -389.065108675 -389.066261611 -389.066261611 Force two-norm initial, final = 0.382448 7.38822e-06 Force max component initial, final = 0.363241 4.40338e-06 Final line search alpha, max atom move = 1 4.40338e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19626 | 0.19626 | 0.19626 | 0.0 | 79.47 Neigh | 0.018172 | 0.018172 | 0.018172 | 0.0 | 7.36 Comm | 0.0087173 | 0.0087173 | 0.0087173 | 0.0 | 3.53 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.13 Other | | 0.02343 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1542105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542105 -389.02833 -389.02833 80.59601 -14.635313 2.9102817 253.51306 -389.02833 0 1542200 -389.02906 -389.02906 1.6637614 2.7406774 1.5751974 0.67540952 -389.02906 0 1542300 -389.02907 -389.02907 2.2098033 1.6542749 3.7581859 1.2169492 -389.02907 0 1542400 -389.02907 -389.02907 0.091467785 0.12189875 0.072986921 0.079517682 -389.02907 0 1542500 -389.02907 -389.02907 0.28111995 0.30118052 0.43868527 0.10349405 -389.02907 0 1542600 -389.02907 -389.02907 -0.0040486115 0.060213094 -0.058141162 -0.014217766 -389.02907 0 1542700 -389.02907 -389.02907 -0.0001126692 0.079448285 -0.088954747 0.0091684546 -389.02907 0 1542769 -389.02907 -389.02907 0.015681973 0.030939757 -0.016592857 0.032699019 -389.02907 0 Loop time of 0.374582 on 1 procs for 664 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 = -389.028326884 -389.029072304 -389.029072304 Force two-norm initial, final = 0.314041 5.82662e-05 Force max component initial, final = 0.301427 3.88744e-05 Final line search alpha, max atom move = 1 3.88744e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29573 | 0.29573 | 0.29573 | 0.0 | 78.95 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 7.89 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 3.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.14 Other | | 0.03532 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542769 -389.00432 -389.00432 145.5443 157.13903 15.801702 263.69216 -389.00432 0 1542800 -389.00496 -389.00496 -40.907212 -21.851018 -24.371753 -76.498867 -389.00496 0 1542900 -389.00505 -389.00505 -0.52357603 -0.12501856 0.84197141 -2.287681 -389.00505 0 1543000 -389.00506 -389.00506 1.4065955 1.5029716 1.7100118 1.0068032 -389.00506 0 1543100 -389.00506 -389.00506 -0.012002041 -0.030366989 -0.030169395 0.02453026 -389.00506 0 1543200 -389.00506 -389.00506 -0.0037270927 -0.0044372202 -0.0093446262 0.0026005684 -389.00506 0 1543300 -389.00506 -389.00506 -0.00033997869 -4.4568808e-06 -0.00056274955 -0.00045272964 -389.00506 0 1543400 -389.00506 -389.00506 -1.9196337e-05 -1.7813575e-05 -2.240806e-05 -1.7367378e-05 -389.00506 0 1543500 -389.00506 -389.00506 -8.5505247e-08 -9.3459943e-08 1.1576884e-06 -1.3207442e-06 -389.00506 0 1543543 -389.00506 -389.00506 4.3117136e-08 5.4196361e-08 7.1906513e-08 3.2485351e-09 -389.00506 0 Loop time of 0.417732 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 = -389.004319408 -389.005058313 -389.005058313 Force two-norm initial, final = 0.373483 1.25058e-10 Force max component initial, final = 0.313578 8.55453e-11 Final line search alpha, max atom move = 1 8.55453e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34379 | 0.34379 | 0.34379 | 0.0 | 82.30 Neigh | 0.017313 | 0.017313 | 0.017313 | 0.0 | 4.14 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.14 Other | | 0.0416 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 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 : 1543543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543543 -388.99567 -388.99567 110.90408 112.96291 14.08003 205.66929 -388.99567 0 1543600 -388.996 -388.996 -0.85263103 -3.9841899 2.423456 -0.99715916 -388.996 0 1543700 -388.99602 -388.99602 -0.79896388 -0.24884883 -1.7614605 -0.38658227 -388.99602 0 1543800 -388.99602 -388.99602 -0.36657607 -0.42212637 -0.33124656 -0.34635527 -388.99602 0 1543900 -388.99602 -388.99602 -0.011247758 -0.020679874 0.0035158136 -0.016579213 -388.99602 0 1544000 -388.99602 -388.99602 4.6040894e-05 5.7249253e-05 6.3465643e-05 1.7407788e-05 -388.99602 0 1544100 -388.99602 -388.99602 2.6696093e-06 2.7079192e-06 3.8173556e-06 1.483553e-06 -388.99602 0 1544200 -388.99602 -388.99602 -2.7994583e-08 -2.7886967e-08 -2.6532761e-08 -2.9564021e-08 -388.99602 0 1544300 -388.99602 -388.99602 -2.0356599e-08 1.1165666e-09 2.3623858e-08 -8.5810223e-08 -388.99602 0 1544400 -388.99602 -388.99602 -5.1729454e-09 -3.6923611e-09 -8.736214e-09 -3.0902611e-09 -388.99602 0 1544425 -388.99602 -388.99602 -2.338659e-09 -2.9903899e-09 -3.0567423e-09 -9.6884481e-10 -388.99602 0 Loop time of 0.486503 on 1 procs for 882 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 = -388.995671285 -388.996022439 -388.996022439 Force two-norm initial, final = 0.282703 5.52885e-12 Force max component initial, final = 0.24464 3.63707e-12 Final line search alpha, max atom move = 1 3.63707e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 83.64 Neigh | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.09 Comm | 0.016215 | 0.016215 | 0.016215 | 0.0 | 3.33 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.14 Other | | 0.04757 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 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 : 1544425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544425 -388.99791 -388.99791 2.4318592 -80.900494 0.54748331 87.648588 -388.99791 0 1544500 -388.99798 -388.99798 -0.95705974 -0.063950988 -0.65346595 -2.1537623 -388.99798 0 1544600 -388.99798 -388.99798 0.46270229 0.27084309 0.61110176 0.50616202 -388.99798 0 1544700 -388.99798 -388.99798 0.030289341 0.02854692 0.035188838 0.027132265 -388.99798 0 1544800 -388.99798 -388.99798 0.03790029 0.042360559 0.044264671 0.02707564 -388.99798 0 1544900 -388.99798 -388.99798 8.0939391e-05 -0.00042370605 -1.7872348e-05 0.00068439657 -388.99798 0 1545000 -388.99798 -388.99798 0.00041806141 0.000527181 0.0007249267 2.0765291e-06 -388.99798 0 1545100 -388.99798 -388.99798 8.2129417e-05 5.170967e-05 0.00014969514 4.4983446e-05 -388.99798 0 1545200 -388.99798 -388.99798 1.1875424e-08 5.5772252e-08 -2.0432124e-08 2.861432e-10 -388.99798 0 1545300 -388.99798 -388.99798 3.1055078e-08 -8.9538637e-08 1.4628607e-07 3.6417802e-08 -388.99798 0 1545306 -388.99798 -388.99798 1.3959151e-08 1.313101e-08 1.7584853e-08 1.1161591e-08 -388.99798 0 Loop time of 0.472326 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997913076 -388.997981119 -388.997981119 Force two-norm initial, final = 0.143579 3.91733e-11 Force max component initial, final = 0.104277 2.09215e-11 Final line search alpha, max atom move = 1 2.09215e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40458 | 0.40458 | 0.40458 | 0.0 | 85.66 Neigh | 0.0046151 | 0.0046151 | 0.0046151 | 0.0 | 0.98 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 3.24 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.04706 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1545306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545306 -389.01424 -389.01424 -35.074475 -137.36851 4.3669856 27.7781 -389.01424 0 1545400 -389.01442 -389.01442 0.010699346 0.069339761 -0.12755976 0.090318037 -389.01442 0 1545500 -389.01442 -389.01442 -0.068116559 -0.047054611 -0.13495372 -0.022341346 -389.01442 0 1545600 -389.01442 -389.01442 -0.018665631 -0.035076551 -0.023727841 0.0028075 -389.01442 0 1545700 -389.01442 -389.01442 -0.0019368743 -0.0020037375 -0.0019217917 -0.0018850937 -389.01442 0 1545787 -389.01442 -389.01442 -4.1228097e-05 -2.3837319e-05 5.1955278e-05 -0.00015180225 -389.01442 0 Loop time of 0.258232 on 1 procs for 481 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 = -389.014242437 -389.014421917 -389.014421917 Force two-norm initial, final = 0.174933 2.0077e-07 Force max component initial, final = 0.163433 1.80579e-07 Final line search alpha, max atom move = 1 1.80579e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22019 | 0.22019 | 0.22019 | 0.0 | 85.27 Neigh | 0.0040331 | 0.0040331 | 0.0040331 | 0.0 | 1.56 Comm | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 3.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.14 Other | | 0.02522 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14312 Ave neighs/atom = 123.379 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 : 1545787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545787 -389.04288 -389.04288 -51.5872 2.8889639 -8.358891 -149.29167 -389.04288 0 1545800 -389.04323 -389.04323 -16.096789 0.1735933 -9.578421 -38.885541 -389.04323 0 1545900 -389.04328 -389.04328 -0.44596685 0.6290962 -2.0186553 0.051658574 -389.04328 0 1546000 -389.04328 -389.04328 -0.032260308 0.10642589 -0.1663538 -0.036853018 -389.04328 0 1546100 -389.04328 -389.04328 0.0062009079 -0.0059697315 0.0088367879 0.015735667 -389.04328 0 1546200 -389.04328 -389.04328 -0.00023813129 -0.00068055368 0.00019478485 -0.00022862504 -389.04328 0 1546300 -389.04328 -389.04328 -2.3896889e-08 -2.6471946e-08 -5.1004058e-08 5.7853379e-09 -389.04328 0 1546372 -389.04328 -389.04328 -1.1156034e-07 -1.6905104e-07 -1.3969064e-07 -2.5939339e-08 -389.04328 0 Loop time of 0.323751 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04288028 -389.043275897 -389.043275897 Force two-norm initial, final = 0.190816 2.67252e-10 Force max component initial, final = 0.17761 2.011e-10 Final line search alpha, max atom move = 1 2.011e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26788 | 0.26788 | 0.26788 | 0.0 | 82.74 Neigh | 0.013564 | 0.013564 | 0.013564 | 0.0 | 4.19 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 3.34 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.13 Other | | 0.03099 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 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 : 1546372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546372 -389.08063 -389.08063 -73.060026 19.715113 -30.072205 -208.82299 -389.08063 0 1546400 -389.0813 -389.0813 20.782948 44.55374 -11.631916 29.42702 -389.0813 0 1546500 -389.08133 -389.08133 -2.8114283 -3.0923773 -0.7080317 -4.6338759 -389.08133 0 1546600 -389.08134 -389.08134 -1.3561544 -2.2385147 0.46874699 -2.2986956 -389.08134 0 1546700 -389.08134 -389.08134 -1.2980147 -0.65788339 -1.5533068 -1.6828538 -389.08134 0 1546800 -389.08134 -389.08134 -0.24340009 -0.67020447 0.092757429 -0.15275322 -389.08134 0 1546900 -389.08134 -389.08134 -0.028647027 -0.044944636 0.0052630039 -0.046259448 -389.08134 0 1547000 -389.08134 -389.08134 -0.0040026755 -0.0074818744 -0.0026863998 -0.0018397523 -389.08134 0 1547100 -389.08134 -389.08134 -1.3722899e-05 0.00088598936 0.001085112 -0.0020122701 -389.08134 0 1547200 -389.08134 -389.08134 -2.4290325e-07 -4.0034143e-07 9.5543011e-07 -1.2837984e-06 -389.08134 0 1547266 -389.08134 -389.08134 8.1422635e-08 3.457714e-07 2.1701001e-07 -3.185135e-07 -389.08134 0 Loop time of 0.478018 on 1 procs for 894 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.080634278 -389.081339367 -389.081339367 Force two-norm initial, final = 0.267388 6.26959e-10 Force max component initial, final = 0.248412 4.11261e-10 Final line search alpha, max atom move = 1 4.11261e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40912 | 0.40912 | 0.40912 | 0.0 | 85.59 Neigh | 0.0057094 | 0.0057094 | 0.0057094 | 0.0 | 1.19 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 3.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.13 Other | | 0.04711 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1547266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547266 -389.12949 -389.12949 -156.85331 -108.13746 -69.37201 -293.05047 -389.12949 0 1547300 -389.13081 -389.13081 -7.2019015 -4.1067897 -18.598354 1.099439 -389.13081 0 1547400 -389.1309 -389.1309 -0.19533838 -1.3926295 -0.46435377 1.2709681 -389.1309 0 1547500 -389.1309 -389.1309 -0.52688177 -0.79695247 -0.20917177 -0.57452108 -389.1309 0 1547600 -389.1309 -389.1309 0.61306683 0.80954123 0.63804985 0.39160942 -389.1309 0 1547700 -389.1309 -389.1309 0.027382907 0.029357435 0.085496841 -0.032705555 -389.1309 0 1547800 -389.1309 -389.1309 -0.00010584743 0.0010308468 -0.00090600855 -0.00044238052 -389.1309 0 1547900 -389.1309 -389.1309 5.5258687e-06 5.0342638e-06 -5.7237802e-05 6.8781144e-05 -389.1309 0 1548000 -389.1309 -389.1309 1.4261124e-08 -8.1789079e-07 3.0981135e-07 5.5086282e-07 -389.1309 0 1548100 -389.1309 -389.1309 3.0889921e-08 2.3410237e-08 3.9553456e-08 2.9706069e-08 -389.1309 0 1548161 -389.1309 -389.1309 2.7376105e-09 7.8154367e-09 2.8024674e-09 -2.4050725e-09 -389.1309 0 Loop time of 0.497888 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12949074 -389.130898074 -389.130898074 Force two-norm initial, final = 0.401024 1.11181e-11 Force max component initial, final = 0.348564 9.29455e-12 Final line search alpha, max atom move = 1 9.29455e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41133 | 0.41133 | 0.41133 | 0.0 | 82.61 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 4.36 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.14 Other | | 0.04753 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1548161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548161 -389.18709 -389.18709 -152.68429 -70.113634 -75.742491 -312.19673 -389.18709 0 1548200 -389.18875 -389.18875 32.052307 52.147711 8.4042047 35.605004 -389.18875 0 1548300 -389.18882 -389.18882 -0.15870314 -0.21384775 -0.085700459 -0.17656123 -389.18882 0 1548400 -389.18882 -389.18882 0.31422104 0.34961798 0.31048245 0.28256269 -389.18882 0 1548467 -389.18882 -389.18882 0.0074429712 0.0060251732 0.0079392165 0.0083645239 -389.18882 0 Loop time of 0.175944 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187088202 -389.18881768 -389.18881768 Force two-norm initial, final = 0.416 2.30253e-05 Force max component initial, final = 0.371252 9.9468e-06 Final line search alpha, max atom move = 1 9.9468e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14057 | 0.14057 | 0.14057 | 0.0 | 79.90 Neigh | 0.012564 | 0.012564 | 0.012564 | 0.0 | 7.14 Comm | 0.0060446 | 0.0060446 | 0.0060446 | 0.0 | 3.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.12 Other | | 0.01651 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1548467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548467 -389.24802 -389.24802 -217.22586 -95.376546 -90.011583 -466.28946 -389.24802 0 1548500 -389.25093 -389.25093 -15.344833 -13.086218 -15.216651 -17.731631 -389.25093 0 1548600 -389.25122 -389.25122 -0.078962591 0.085608197 -0.48154332 0.15904735 -389.25122 0 1548700 -389.25122 -389.25122 0.24385977 0.76689994 0.26814256 -0.30346318 -389.25122 0 1548800 -389.25122 -389.25122 0.72155944 0.93181355 0.74975275 0.48311201 -389.25122 0 1548900 -389.25122 -389.25122 0.050204163 0.002609256 0.094837259 0.053165973 -389.25122 0 1549000 -389.25122 -389.25122 0.12198497 0.023123314 0.23026587 0.11256572 -389.25122 0 1549100 -389.25122 -389.25122 0.040946748 -0.012742033 0.12384451 0.011737769 -389.25122 0 1549200 -389.25122 -389.25122 -0.066613823 -0.047296853 -0.062083178 -0.090461437 -389.25122 0 1549300 -389.25122 -389.25122 -1.0873012e-06 0.00010519814 -0.00014540557 3.6945534e-05 -389.25122 0 1549400 -389.25122 -389.25122 2.9950377e-05 3.5797228e-06 5.3148709e-05 3.3122699e-05 -389.25122 0 1549500 -389.25122 -389.25122 -8.9766031e-08 -8.1234192e-08 -8.9144682e-08 -9.8919219e-08 -389.25122 0 1549600 -389.25122 -389.25122 2.3533803e-10 2.2259956e-08 -2.7944714e-09 -1.875947e-08 -389.25122 0 1549637 -389.25122 -389.25122 8.6279322e-10 1.5148675e-09 -3.2584767e-09 4.3319889e-09 -389.25122 0 Loop time of 0.639998 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248017749 -389.251220129 -389.251220129 Force two-norm initial, final = 0.599255 7.78399e-12 Force max component initial, final = 0.554369 5.15085e-12 Final line search alpha, max atom move = 1 5.15085e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 84.24 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 2.50 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.31 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.14 Other | | 0.06269 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1549637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549637 -389.31315 -389.31315 -254.69305 -108.60699 -93.238747 -562.23342 -389.31315 0 1549700 -389.31684 -389.31684 -7.5456362 -11.684685 67.227298 -78.179522 -389.31684 0 1549800 -389.31698 -389.31698 -3.7245067 -24.831604 -3.0996863 16.757771 -389.31698 0 1549900 -389.31699 -389.31699 -1.4481619 -1.96174 -0.70257776 -1.6801679 -389.31699 0 1550000 -389.31699 -389.31699 0.058453149 -0.0563628 0.15771958 0.074002663 -389.31699 0 1550100 -389.31699 -389.31699 0.016328571 0.076617373 0.0089728718 -0.036604532 -389.31699 0 1550200 -389.31699 -389.31699 0.011323751 0.014075714 0.01317953 0.0067160073 -389.31699 0 1550300 -389.31699 -389.31699 0.0012939196 0.001151633 0.0010356859 0.0016944398 -389.31699 0 1550400 -389.31699 -389.31699 1.572106e-06 4.0452921e-05 -4.3952923e-05 8.2163202e-06 -389.31699 0 1550500 -389.31699 -389.31699 1.9963562e-07 2.4551018e-07 1.8218463e-07 1.7121204e-07 -389.31699 0 1550600 -389.31699 -389.31699 3.0373009e-09 -1.2783791e-08 1.7325012e-08 4.5706812e-09 -389.31699 0 1550642 -389.31699 -389.31699 4.1955514e-09 2.4784952e-10 1.0489075e-08 1.8497293e-09 -389.31699 0 Loop time of 0.561802 on 1 procs for 1005 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 = -389.31315124 -389.316985408 -389.316985408 Force two-norm initial, final = 0.712844 1.31257e-11 Force max component initial, final = 0.66817 1.24593e-11 Final line search alpha, max atom move = 1 1.24593e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46287 | 0.46287 | 0.46287 | 0.0 | 82.39 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 4.50 Comm | 0.018911 | 0.018911 | 0.018911 | 0.0 | 3.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.0539 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1550642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550642 -389.3733 -389.3733 -183.56026 -71.419332 -66.550384 -412.71105 -389.3733 0 1550700 -389.3756 -389.3756 0.36185964 -1.0800358 6.3446247 -4.17901 -389.3756 0 1550800 -389.37568 -389.37568 -0.15960573 -0.46997404 0.24371384 -0.252557 -389.37568 0 1550900 -389.37568 -389.37568 0.43210141 0.32165252 0.39372952 0.5809222 -389.37568 0 1551000 -389.37568 -389.37568 -0.63989343 -0.66792551 -0.5573529 -0.69440189 -389.37568 0 1551100 -389.37568 -389.37568 -0.02532757 -0.039501896 0.013538349 -0.050019161 -389.37568 0 1551200 -389.37568 -389.37568 -0.00014008735 -0.00043149707 0.00064131273 -0.00063007771 -389.37568 0 1551300 -389.37568 -389.37568 -1.5745744e-05 -1.0644123e-05 -8.5321881e-06 -2.8060921e-05 -389.37568 0 1551400 -389.37568 -389.37568 -8.2634541e-07 1.1377325e-05 -1.2493247e-05 -1.3631148e-06 -389.37568 0 1551500 -389.37568 -389.37568 1.6591397e-07 1.548096e-07 2.3777727e-07 1.0515504e-07 -389.37568 0 1551600 -389.37568 -389.37568 2.4702307e-08 3.351202e-08 -1.1792973e-08 5.2387874e-08 -389.37568 0 1551609 -389.37568 -389.37568 -2.8960898e-08 -3.9373908e-08 -1.750702e-08 -3.0001768e-08 -389.37568 0 Loop time of 0.554499 on 1 procs for 967 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 = -389.373297291 -389.375679755 -389.375679755 Force two-norm initial, final = 0.526826 6.2666e-11 Force max component initial, final = 0.490274 4.67569e-11 Final line search alpha, max atom move = 1 4.67569e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45392 | 0.45392 | 0.45392 | 0.0 | 81.86 Neigh | 0.028706 | 0.028706 | 0.028706 | 0.0 | 5.18 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 3.37 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.05236 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 99 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 : 1551609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551609 -389.41612 -389.41612 -102.09067 -59.531073 -19.602106 -227.13883 -389.41612 0 1551700 -389.41719 -389.41719 1.3494606 1.134879 2.0382883 0.87521469 -389.41719 0 1551800 -389.4172 -389.4172 -0.18210072 -1.207062 -1.0886026 1.7493624 -389.4172 0 1551900 -389.4172 -389.4172 -0.30728687 -0.33445443 -0.32699592 -0.26041026 -389.4172 0 1552000 -389.4172 -389.4172 -0.037269299 -0.017616352 -0.1028031 0.0086115601 -389.4172 0 1552100 -389.4172 -389.4172 -0.0029486878 -0.0027374326 0.001612918 -0.0077215489 -389.4172 0 1552200 -389.4172 -389.4172 -0.00064133937 -0.0012438536 0.00044830517 -0.0011284697 -389.4172 0 1552300 -389.4172 -389.4172 -0.00011179213 0.00028821836 -0.00030802107 -0.00031557368 -389.4172 0 1552400 -389.4172 -389.4172 1.6787783e-07 -6.7669132e-06 -8.702924e-07 8.1408391e-06 -389.4172 0 1552500 -389.4172 -389.4172 3.3512853e-09 7.9119496e-09 6.684273e-09 -4.5423668e-09 -389.4172 0 Loop time of 0.482664 on 1 procs for 891 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 = -389.416115518 -389.417196348 -389.417196348 Force two-norm initial, final = 0.301142 1.41554e-11 Force max component initial, final = 0.269751 9.39445e-12 Final line search alpha, max atom move = 1 9.39445e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41431 | 0.41431 | 0.41431 | 0.0 | 85.84 Neigh | 0.0054219 | 0.0054219 | 0.0054219 | 0.0 | 1.12 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.17 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.14 Other | | 0.0469 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552500 -389.43396 -389.43396 -25.252052 -48.713824 35.186046 -62.228378 -389.43396 0 1552600 -389.43422 -389.43422 0.24917588 0.34802153 0.70205185 -0.30254575 -389.43422 0 1552700 -389.43422 -389.43422 0.061179685 0.24077791 -0.055576567 -0.0016622829 -389.43422 0 1552800 -389.43422 -389.43422 0.00855471 0.011803027 0.012982301 0.00087880262 -389.43422 0 1552900 -389.43422 -389.43422 -0.0055443121 -0.006572442 -0.0085425964 -0.0015178978 -389.43422 0 1553000 -389.43422 -389.43422 -1.619885e-06 -3.416609e-06 -6.8940407e-08 -1.3741057e-06 -389.43422 0 1553100 -389.43422 -389.43422 1.51373e-08 -8.3676131e-08 9.2873825e-08 3.6214205e-08 -389.43422 0 1553130 -389.43422 -389.43422 -4.2726318e-09 -1.1471404e-08 2.0959622e-10 -1.5560871e-09 -389.43422 0 Loop time of 0.346364 on 1 procs for 630 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 = -389.433961259 -389.434220918 -389.434220918 Force two-norm initial, final = 0.115895 1.48492e-11 Force max component initial, final = 0.073891 1.36204e-11 Final line search alpha, max atom move = 1 1.36204e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29349 | 0.29349 | 0.29349 | 0.0 | 84.73 Neigh | 0.0079167 | 0.0079167 | 0.0079167 | 0.0 | 2.29 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 3.20 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03333 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1553130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553130 -389.42559 -389.42559 40.448729 23.15 85.569102 12.627085 -389.42559 0 1553200 -389.42573 -389.42573 -0.052912555 -0.094985383 -0.1544204 0.090668114 -389.42573 0 1553300 -389.42573 -389.42573 -0.02335865 -0.021264915 -0.029036836 -0.019774198 -389.42573 0 1553400 -389.42573 -389.42573 0.00055067766 0.00063008713 0.00051443067 0.00050751518 -389.42573 0 1553500 -389.42573 -389.42573 -2.6878201e-07 -2.8466523e-06 1.0861044e-06 9.5420191e-07 -389.42573 0 1553600 -389.42573 -389.42573 -5.6970218e-09 -1.3394468e-08 -5.44136e-10 -3.1524614e-09 -389.42573 0 1553700 -389.42573 -389.42573 2.9204713e-09 2.7464939e-09 7.694681e-09 -1.679761e-09 -389.42573 0 1553709 -389.42573 -389.42573 -3.2001904e-09 -4.8514605e-09 -4.1021515e-09 -6.4695919e-10 -389.42573 0 Loop time of 0.314025 on 1 procs for 579 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 = -389.425586158 -389.425726659 -389.425726659 Force two-norm initial, final = 0.116634 9.2178e-12 Force max component initial, final = 0.101597 5.76064e-12 Final line search alpha, max atom move = 1 5.76064e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26964 | 0.26964 | 0.26964 | 0.0 | 85.87 Neigh | 0.003437 | 0.003437 | 0.003437 | 0.0 | 1.09 Comm | 0.0098193 | 0.0098193 | 0.0098193 | 0.0 | 3.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.14 Other | | 0.03062 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553709 -389.38674 -389.38674 128.2632 91.3722 110.27883 183.13858 -389.38674 0 1553800 -389.38807 -389.38807 -1.2354604 -1.7544824 -1.0539086 -0.89799034 -389.38807 0 1553900 -389.38807 -389.38807 -0.17313881 -0.010391065 -0.10716314 -0.40186223 -389.38807 0 1554000 -389.38807 -389.38807 -0.2918404 -0.61090424 -0.45866536 0.19404841 -389.38807 0 1554100 -389.38807 -389.38807 0.28954719 0.39078031 0.25434991 0.22351135 -389.38807 0 1554200 -389.38807 -389.38807 -0.00040869768 0.00048022598 -0.00081420497 -0.00089211405 -389.38807 0 1554300 -389.38807 -389.38807 -0.0012133393 -0.0017988909 -0.00057242201 -0.0012687049 -389.38807 0 1554400 -389.38807 -389.38807 -4.7938152e-06 -5.4506321e-05 1.6167988e-05 2.3956887e-05 -389.38807 0 1554500 -389.38807 -389.38807 -1.0731967e-07 4.1694766e-09 -1.7152356e-07 -1.5460494e-07 -389.38807 0 1554574 -389.38807 -389.38807 -2.065696e-09 8.6388123e-10 1.262798e-09 -8.3237672e-09 -389.38807 0 Loop time of 0.482143 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386735998 -389.388072041 -389.388072041 Force two-norm initial, final = 0.313504 1.18653e-11 Force max component initial, final = 0.217454 9.88421e-12 Final line search alpha, max atom move = 1 9.88421e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40196 | 0.40196 | 0.40196 | 0.0 | 83.37 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 3.75 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.28 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.13 Other | | 0.04561 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 64 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 : 1554574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554574 -389.3175 -389.3175 223.4685 136.39818 101.46133 432.54599 -389.3175 0 1554600 -389.32075 -389.32075 -9.5946077 -9.0928653 -4.5419052 -15.149053 -389.32075 0 1554700 -389.32089 -389.32089 -0.87284529 0.46814198 0.31765388 -3.4043317 -389.32089 0 1554800 -389.3209 -389.3209 -0.00090125331 -0.19915555 0.23357773 -0.037125933 -389.3209 0 1554900 -389.3209 -389.3209 0.0028362948 0.051839556 -0.041120252 -0.0022104199 -389.3209 0 1555000 -389.3209 -389.3209 0.01094975 0.011998519 0.011498438 0.0093522935 -389.3209 0 1555100 -389.3209 -389.3209 0.00010767161 0.00011877258 0.00010834337 9.5898875e-05 -389.3209 0 1555200 -389.3209 -389.3209 1.2530886e-07 1.2994217e-06 -1.7940749e-06 8.7057985e-07 -389.3209 0 1555300 -389.3209 -389.3209 6.1065075e-08 5.8339779e-08 7.7625443e-08 4.7230004e-08 -389.3209 0 1555400 -389.3209 -389.3209 -6.5107366e-09 5.4317601e-09 -9.3355126e-09 -1.5628457e-08 -389.3209 0 1555500 -389.3209 -389.3209 7.7586183e-10 -1.8055443e-08 3.8940614e-08 -1.8557585e-08 -389.3209 0 1555600 -389.3209 -389.3209 3.8925458e-09 -2.3725143e-08 1.3821338e-08 2.1581443e-08 -389.3209 0 1555661 -389.3209 -389.3209 -2.8973834e-09 -2.4191132e-09 5.2709355e-09 -1.1543973e-08 -389.3209 0 Loop time of 0.604696 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317503823 -389.320896985 -389.320896985 Force two-norm initial, final = 0.597872 1.84579e-11 Force max component initial, final = 0.513674 1.37092e-11 Final line search alpha, max atom move = 1 1.37092e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50536 | 0.50536 | 0.50536 | 0.0 | 83.57 Neigh | 0.020993 | 0.020993 | 0.020993 | 0.0 | 3.47 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.14 Other | | 0.05776 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1555661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555661 -389.22471 -389.22471 292.91904 168.06815 92.976769 617.71219 -389.22471 0 1555700 -389.22998 -389.22998 -50.90551 -87.834169 -144.66591 79.783545 -389.22998 0 1555800 -389.23015 -389.23015 -11.831251 7.7130028 -25.680875 -17.52588 -389.23015 0 1555900 -389.23015 -389.23015 -0.036802485 -0.028343457 -0.038130377 -0.043933619 -389.23015 0 1556000 -389.23015 -389.23015 -0.25350372 -0.26787438 -0.21037725 -0.28225952 -389.23015 0 1556100 -389.23015 -389.23015 7.597528e-06 1.502486e-05 4.3933695e-05 -3.6165971e-05 -389.23015 0 1556191 -389.23015 -389.23015 -8.0394611e-08 -2.1993945e-08 -1.7841429e-07 -4.0775594e-08 -389.23015 0 Loop time of 0.309467 on 1 procs for 530 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 = -389.224706306 -389.230153165 -389.230153165 Force two-norm initial, final = 0.820077 2.61025e-09 Force max component initial, final = 0.733767 5.13341e-10 Final line search alpha, max atom move = 1 5.13341e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24674 | 0.24674 | 0.24674 | 0.0 | 79.73 Neigh | 0.022974 | 0.022974 | 0.022974 | 0.0 | 7.42 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 3.47 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.12 Other | | 0.02858 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 78 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 : 1556191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556191 -389.11655 -389.11655 323.71493 147.57914 85.916583 737.64908 -389.11655 0 1556200 -389.12246 -389.12246 -350.07893 -341.68282 -388.60046 -319.95351 -389.12246 0 1556300 -389.12371 -389.12371 -3.8910789 7.8103799 -13.778566 -5.7050508 -389.12371 0 1556400 -389.12372 -389.12372 0.2727373 0.31129241 0.22200426 0.28491521 -389.12372 0 1556500 -389.12372 -389.12372 0.15974 0.53830606 -0.34760065 0.28851458 -389.12372 0 1556600 -389.12372 -389.12372 1.9269933e-05 7.1682411e-06 1.6942964e-05 3.3698593e-05 -389.12372 0 1556700 -389.12372 -389.12372 1.9513835e-06 7.7505019e-05 -5.6145647e-05 -1.5505222e-05 -389.12372 0 1556800 -389.12372 -389.12372 2.070894e-06 1.9414083e-06 1.8763679e-06 2.3949057e-06 -389.12372 0 1556900 -389.12372 -389.12372 8.6970596e-10 -9.3132543e-11 1.8188396e-09 8.8341085e-10 -389.12372 0 1556911 -389.12372 -389.12372 6.1337103e-09 -3.2886697e-08 -7.6689828e-09 5.895681e-08 -389.12372 0 Loop time of 0.419377 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11654631 -389.123716852 -389.123716852 Force two-norm initial, final = 0.953273 8.24148e-11 Force max component initial, final = 0.876539 7.00476e-11 Final line search alpha, max atom move = 1 7.00476e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33674 | 0.33674 | 0.33674 | 0.0 | 80.30 Neigh | 0.028524 | 0.028524 | 0.028524 | 0.0 | 6.80 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.45 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.13 Other | | 0.03902 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 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 : 1556911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556911 -389.00477 -389.00477 313.00897 111.19772 56.469643 771.35954 -389.00477 0 1557000 -389.01259 -389.01259 6.0857754 7.7762342 6.6993463 3.7817456 -389.01259 0 1557100 -389.01265 -389.01265 0.64296891 0.72631653 0.63122316 0.57136703 -389.01265 0 1557200 -389.01265 -389.01265 0.13276859 0.21211728 0.15651769 0.029670789 -389.01265 0 1557300 -389.01265 -389.01265 0.00029463065 -0.00081860044 0.0016153477 8.7144643e-05 -389.01265 0 1557400 -389.01265 -389.01265 0.00030659394 0.00023382079 0.00036555959 0.00032040144 -389.01265 0 1557500 -389.01265 -389.01265 6.8510743e-08 -8.9228356e-07 1.8041009e-06 -7.062851e-07 -389.01265 0 1557600 -389.01265 -389.01265 5.426036e-09 1.4570435e-08 -1.0464368e-08 1.2172042e-08 -389.01265 0 1557662 -389.01265 -389.01265 -2.8371023e-09 5.2763883e-09 4.520326e-09 -1.8308021e-08 -389.01265 0 Loop time of 0.425925 on 1 procs for 751 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 = -389.00477352 -389.01265339 -389.01265339 Force two-norm initial, final = 0.979008 2.45861e-11 Force max component initial, final = 0.917001 2.17611e-11 Final line search alpha, max atom move = 1 2.17611e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35079 | 0.35079 | 0.35079 | 0.0 | 82.36 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 4.67 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.36 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.13 Other | | 0.04032 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 68 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 : 1557662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557662 -388.90145 -388.90145 350.62203 194.53849 59.932404 797.39519 -388.90145 0 1557700 -388.90946 -388.90946 30.083884 34.969599 -49.787954 105.07001 -388.90946 0 1557800 -388.91036 -388.91036 -4.7320027 -9.899331 2.4841282 -6.7808051 -388.91036 0 1557900 -388.91039 -388.91039 -0.19731055 -0.14429346 -0.18177285 -0.26586533 -388.91039 0 1558000 -388.91039 -388.91039 0.08561085 0.24452944 0.042543249 -0.030240143 -388.91039 0 1558100 -388.91039 -388.91039 0.0076775273 0.033905455 0.0080403441 -0.018913217 -388.91039 0 1558200 -388.91039 -388.91039 -0.0025161361 -0.0048224371 8.6591845e-05 -0.0028125629 -388.91039 0 1558300 -388.91039 -388.91039 -0.0001638437 0.00085128579 -0.0013283249 -1.449202e-05 -388.91039 0 1558365 -388.91039 -388.91039 -6.32144e-07 1.4452694e-06 1.5926307e-07 -3.5009644e-06 -388.91039 0 Loop time of 0.418609 on 1 procs for 703 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 = -388.901447256 -388.910391618 -388.910391618 Force two-norm initial, final = 1.02285 2.63875e-08 Force max component initial, final = 0.948476 5.2959e-09 Final line search alpha, max atom move = 1 5.2959e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 78.35 Neigh | 0.037972 | 0.037972 | 0.037972 | 0.0 | 9.07 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 3.51 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.03739 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 133 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558365 -388.8196 -388.8196 397.39528 289.74805 99.400178 803.03761 -388.8196 0 1558400 -388.82844 -388.82844 9.2986515 51.485579 42.976262 -66.565887 -388.82844 0 1558500 -388.82932 -388.82932 -18.860148 -12.673833 -9.9334714 -33.97314 -388.82932 0 1558600 -388.82935 -388.82935 0.40959067 -0.89952861 1.9798215 0.14847908 -388.82935 0 1558700 -388.82936 -388.82936 0.14594244 0.25874339 0.19262012 -0.013536181 -388.82936 0 1558800 -388.82936 -388.82936 0.1649636 0.5889715 0.080547159 -0.17462786 -388.82936 0 1558900 -388.82936 -388.82936 0.55819804 0.79892867 0.61824351 0.25742195 -388.82936 0 1559000 -388.82936 -388.82936 0.08715163 -0.076247227 0.18053409 0.15716802 -388.82936 0 1559100 -388.82936 -388.82936 0.34692258 0.25121581 0.44565662 0.3438953 -388.82936 0 1559200 -388.82936 -388.82936 -0.050659285 -0.041353305 -0.068610505 -0.042014046 -388.82936 0 1559300 -388.82936 -388.82936 -0.006802222 -0.0023891034 -0.0095045643 -0.0085129982 -388.82936 0 1559400 -388.82936 -388.82936 -6.1374195e-05 -5.1308418e-05 -7.66209e-05 -5.6193267e-05 -388.82936 0 1559500 -388.82936 -388.82936 3.0415612e-09 -1.0894776e-07 2.9588376e-07 -1.7781131e-07 -388.82936 0 1559512 -388.82936 -388.82936 -4.2357327e-07 -4.3619811e-07 -4.3862904e-07 -3.9589267e-07 -388.82936 0 Loop time of 0.670566 on 1 procs for 1147 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 = -388.819598619 -388.829355965 -388.829355965 Force two-norm initial, final = 1.05924 1.02639e-09 Force max component initial, final = 0.95593 5.22674e-10 Final line search alpha, max atom move = 1 5.22674e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53364 | 0.53364 | 0.53364 | 0.0 | 79.58 Neigh | 0.052193 | 0.052193 | 0.052193 | 0.0 | 7.78 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.44 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.0608 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 183 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559512 -388.75853 -388.75853 238.73606 158.89807 41.013175 516.29695 -388.75853 0 1559600 -388.76345 -388.76345 23.449822 -27.669655 75.761447 22.257674 -388.76345 0 1559700 -388.76353 -388.76353 1.9415579 1.8288058 2.1497187 1.8461493 -388.76353 0 1559800 -388.76353 -388.76353 0.0024590705 -0.0029943783 0.011580755 -0.0012091654 -388.76353 0 1559900 -388.76353 -388.76353 -0.013297552 -0.047321835 0.01967373 -0.012244551 -388.76353 0 1560000 -388.76353 -388.76353 -0.00071130368 0.00025447609 -0.0015146645 -0.0008737226 -388.76353 0 1560100 -388.76353 -388.76353 -9.0753877e-05 -0.00017785751 -6.7103898e-06 -8.7693734e-05 -388.76353 0 1560200 -388.76353 -388.76353 -6.6272931e-06 1.7260978e-06 -1.3422111e-05 -8.1858666e-06 -388.76353 0 1560206 -388.76353 -388.76353 -5.368255e-05 1.4006489e-05 -0.00011256066 -6.2493478e-05 -388.76353 0 Loop time of 0.393585 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758533943 -388.763534952 -388.763534952 Force two-norm initial, final = 0.677567 1.55446e-07 Force max component initial, final = 0.615127 1.34198e-07 Final line search alpha, max atom move = 1 1.34198e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32255 | 0.32255 | 0.32255 | 0.0 | 81.95 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 5.19 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 3.35 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03686 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1560206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560206 -388.70764 -388.70764 207.56282 164.35766 44.694137 413.63666 -388.70764 0 1560300 -388.71156 -388.71156 -8.8946632 14.499262 -30.554085 -10.629166 -388.71156 0 1560400 -388.71166 -388.71166 -0.43153612 -0.1986938 -0.57009226 -0.5258223 -388.71166 0 1560500 -388.71166 -388.71166 0.039193196 -0.33394974 0.39833989 0.053189439 -388.71166 0 1560600 -388.71166 -388.71166 0.03062044 0.03491593 0.030846294 0.026099095 -388.71166 0 1560691 -388.71166 -388.71166 0.0012638295 -0.0069639294 0.0019486112 0.0088068068 -388.71166 0 Loop time of 0.284088 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707642064 -388.711661621 -388.711661621 Force two-norm initial, final = 0.559592 1.52368e-05 Force max component initial, final = 0.493084 1.04974e-05 Final line search alpha, max atom move = 1 1.04974e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22193 | 0.22193 | 0.22193 | 0.0 | 78.12 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 9.11 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 3.52 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02584 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 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 : 1560691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560691 -388.67201 -388.67201 210.40889 255.0642 44.396209 331.76626 -388.67201 0 1560700 -388.67425 -388.67425 32.167183 -70.019971 94.661637 71.859883 -388.67425 0 1560800 -388.67544 -388.67544 -4.8502348 -17.896505 -5.396495 8.7422957 -388.67544 0 1560900 -388.67556 -388.67556 -0.073238239 0.0052599353 -0.26732532 0.042350673 -388.67556 0 1561000 -388.67556 -388.67556 -0.66504073 -0.75505465 -0.91199054 -0.32807699 -388.67556 0 1561100 -388.67556 -388.67556 -0.059276926 -0.39626581 0.32485788 -0.10642285 -388.67556 0 1561200 -388.67556 -388.67556 0.040781552 0.035427828 0.038557694 0.048359134 -388.67556 0 1561249 -388.67556 -388.67556 -0.0064746147 -0.0088033963 -0.0082780635 -0.0023423842 -388.67556 0 Loop time of 0.322995 on 1 procs for 558 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 = -388.672010421 -388.675557165 -388.675557165 Force two-norm initial, final = 0.52084 1.4719e-05 Force max component initial, final = 0.395706 1.05051e-05 Final line search alpha, max atom move = 1 1.05051e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25507 | 0.25507 | 0.25507 | 0.0 | 78.97 Neigh | 0.026469 | 0.026469 | 0.026469 | 0.0 | 8.20 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 3.52 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.13 Other | | 0.0296 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 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 : 1561249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561249 -388.65393 -388.65393 214.42355 367.31208 37.661935 238.29662 -388.65393 0 1561300 -388.65642 -388.65642 2.0997101 -12.885915 18.113209 1.0718358 -388.65642 0 1561400 -388.65672 -388.65672 -0.52529223 -3.6903567 2.6364407 -0.52196072 -388.65672 0 1561500 -388.65673 -388.65673 0.0082777116 -0.018941612 0.041867479 0.0019072684 -388.65673 0 1561600 -388.65673 -388.65673 0.086624093 0.1109559 0.12865565 0.020260732 -388.65673 0 1561700 -388.65673 -388.65673 -0.0781736 -0.064560888 -0.097731294 -0.072228619 -388.65673 0 1561800 -388.65673 -388.65673 -0.020691783 -0.023030543 -0.020156718 -0.018888087 -388.65673 0 1561900 -388.65673 -388.65673 -0.046241738 -0.059592043 -0.037884058 -0.041249114 -388.65673 0 1562000 -388.65673 -388.65673 0.087392112 0.07713998 0.087232312 0.097804044 -388.65673 0 1562100 -388.65673 -388.65673 -0.030900256 -0.022988272 -0.025983395 -0.043729102 -388.65673 0 1562200 -388.65673 -388.65673 -0.0017289465 -0.0012871905 0.0041522845 -0.0080519334 -388.65673 0 1562300 -388.65673 -388.65673 -0.00036543467 0.0023948344 0.00083525688 -0.0043263953 -388.65673 0 1562400 -388.65673 -388.65673 5.4628413e-06 1.4168581e-05 -1.1319262e-06 3.3518695e-06 -388.65673 0 1562467 -388.65673 -388.65673 -1.2213834e-07 2.2034318e-06 -1.2888774e-06 -1.2809693e-06 -388.65673 0 Loop time of 0.659453 on 1 procs for 1218 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653931969 -388.656729931 -388.656729931 Force two-norm initial, final = 0.534662 3.96461e-09 Force max component initial, final = 0.438387 2.63056e-09 Final line search alpha, max atom move = 1 2.63056e-09 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 84.37 Neigh | 0.014749 | 0.014749 | 0.014749 | 0.0 | 2.24 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 3.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.13 Other | | 0.06553 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 Neighbor list builds = 51 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 : 1562467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562467 -388.6495 -388.6495 100.17659 92.075322 29.283622 179.17083 -388.6495 0 1562500 -388.6501 -388.6501 0.72573656 9.3888514 10.322858 -17.5345 -388.6501 0 1562600 -388.6503 -388.6503 -0.51001436 -1.2330039 -0.98760942 0.69057023 -388.6503 0 1562700 -388.6503 -388.6503 -1.0506624 -1.0964071 -2.3197526 0.26417258 -388.6503 0 1562800 -388.6503 -388.6503 0.4509778 0.36967184 0.68765869 0.29560287 -388.6503 0 1562900 -388.65031 -388.65031 -0.044839549 -0.029030561 -0.091623339 -0.013864748 -388.65031 0 1563000 -388.65031 -388.65031 -0.0089438516 0.0057844659 -0.015868326 -0.016747695 -388.65031 0 1563067 -388.65031 -388.65031 -0.00038063909 9.2618293e-05 -0.0010597502 -0.00017478541 -388.65031 0 Loop time of 0.339481 on 1 procs for 600 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 = -388.649504341 -388.650305033 -388.650305033 Force two-norm initial, final = 0.24795 1.87426e-06 Force max component initial, final = 0.213978 1.26612e-06 Final line search alpha, max atom move = 1 1.26612e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27408 | 0.27408 | 0.27408 | 0.0 | 80.74 Neigh | 0.020924 | 0.020924 | 0.020924 | 0.0 | 6.16 Comm | 0.01172 | 0.01172 | 0.01172 | 0.0 | 3.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03225 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 1563067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563067 -388.64924 -388.64924 26.328241 4.9942984 -10.443874 84.434297 -388.64924 0 1563100 -388.64931 -388.64931 -2.1482346 -8.2003151 9.4879898 -7.7323786 -388.64931 0 1563200 -388.64934 -388.64934 -0.0017639669 0.10595765 0.1508073 -0.26205685 -388.64934 0 1563300 -388.64934 -388.64934 -0.15149317 -0.054427927 -0.3121786 -0.087872987 -388.64934 0 1563400 -388.64934 -388.64934 -0.04699107 0.016423113 -0.11531647 -0.042079854 -388.64934 0 1563500 -388.64934 -388.64934 -0.00022938455 -0.0059037497 0.0016352125 0.0035803835 -388.64934 0 1563600 -388.64934 -388.64934 -1.8329403e-05 -6.7329824e-05 0.00032152896 -0.00030918735 -388.64934 0 1563646 -388.64934 -388.64934 -4.9267026e-06 -2.0732995e-05 -0.00013826688 0.00014421977 -388.64934 0 Loop time of 0.316998 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649240404 -388.649338282 -388.649338282 Force two-norm initial, final = 0.102258 2.41627e-07 Force max component initial, final = 0.100867 1.72274e-07 Final line search alpha, max atom move = 1 1.72274e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26018 | 0.26018 | 0.26018 | 0.0 | 82.08 Neigh | 0.014245 | 0.014245 | 0.014245 | 0.0 | 4.49 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 3.46 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.13 Other | | 0.03114 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563646 -388.65289 -388.65289 -56.224074 -69.115553 -45.897118 -53.659551 -388.65289 0 1563700 -388.65331 -388.65331 31.115386 41.753328 55.196307 -3.6034752 -388.65331 0 1563800 -388.65351 -388.65351 -1.5565543 -1.2558311 -2.3720007 -1.0418312 -388.65351 0 1563900 -388.65351 -388.65351 -1.3253487 -1.5276922 -1.3257167 -1.1226373 -388.65351 0 1564000 -388.65351 -388.65351 -0.08680919 -0.086487731 -0.098548041 -0.075391799 -388.65351 0 1564100 -388.65351 -388.65351 0.040028189 -0.021494553 0.06961607 0.071963049 -388.65351 0 1564200 -388.65351 -388.65351 0.0059169164 0.0032398509 0.0043249796 0.010185919 -388.65351 0 1564300 -388.65351 -388.65351 0.010476662 0.0066345688 0.0042668537 0.020528563 -388.65351 0 1564400 -388.65351 -388.65351 0.0091386317 0.0093064759 0.010449134 0.0076602855 -388.65351 0 1564500 -388.65351 -388.65351 6.7057498e-05 7.6928596e-05 2.9554371e-05 9.4689526e-05 -388.65351 0 1564600 -388.65351 -388.65351 -1.227999e-07 -1.5929189e-07 3.2125364e-08 -2.4123317e-07 -388.65351 0 1564700 -388.65351 -388.65351 4.0556893e-09 2.6751193e-09 -7.6491866e-09 1.7141135e-08 -388.65351 0 1564785 -388.65351 -388.65351 -3.5439007e-09 6.8716393e-10 -2.0518917e-09 -9.2669743e-09 -388.65351 0 Loop time of 0.616985 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652888619 -388.653509323 -388.653509323 Force two-norm initial, final = 0.124583 1.18756e-11 Force max component initial, final = 0.0825762 1.10728e-11 Final line search alpha, max atom move = 1 1.10728e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51013 | 0.51013 | 0.51013 | 0.0 | 82.68 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 4.02 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.13 Other | | 0.06032 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 1564785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564785 -388.66849 -388.66849 -240.55355 -380.27104 -63.494091 -277.89553 -388.66849 0 1564800 -388.67089 -388.67089 -78.778086 -92.287923 -144.74233 0.69599646 -388.67089 0 1564900 -388.67283 -388.67283 8.9652456 12.96013 9.2085953 4.7270115 -388.67283 0 1565000 -388.67288 -388.67288 -0.54618481 0.37148157 -0.53349555 -1.4765404 -388.67288 0 1565100 -388.67288 -388.67288 0.06988699 0.39141801 0.11862448 -0.30038152 -388.67288 0 1565200 -388.67288 -388.67288 0.18731788 0.19583598 0.15743533 0.20868233 -388.67288 0 1565300 -388.67288 -388.67288 0.0010412286 -0.0032561696 0.00074979505 0.0056300604 -388.67288 0 1565400 -388.67288 -388.67288 0.00035694301 -0.0018509134 0.00126215 0.0016595925 -388.67288 0 1565500 -388.67288 -388.67288 0.0036474576 0.0057376522 0.0077733873 -0.0025686667 -388.67288 0 1565600 -388.67288 -388.67288 7.6327648e-07 -1.069942e-06 1.4755482e-06 1.8842232e-06 -388.67288 0 1565655 -388.67288 -388.67288 1.8494504e-08 1.5495366e-07 -1.8789975e-07 8.8429595e-08 -388.67288 0 Loop time of 0.481544 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66848891 -388.672880257 -388.672880257 Force two-norm initial, final = 0.577391 5.33361e-10 Force max component initial, final = 0.454136 2.24115e-10 Final line search alpha, max atom move = 1 2.24115e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39126 | 0.39126 | 0.39126 | 0.0 | 81.25 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 5.55 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 3.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.12 Other | | 0.04621 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14261 ave 14261 max 14261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14261 Ave neighs/atom = 122.94 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565655 -388.70741 -388.70741 -204.3749 -239.82377 -60.518961 -312.78197 -388.70741 0 1565700 -388.71074 -388.71074 -26.060929 -9.3504185 -42.439557 -26.392813 -388.71074 0 1565800 -388.71133 -388.71133 -17.26034 -26.953383 -8.8961923 -15.931443 -388.71133 0 1565900 -388.71134 -388.71134 -1.0730452 -0.82567375 -1.4260475 -0.96741435 -388.71134 0 1566000 -388.71134 -388.71134 -0.57715774 -0.64734616 -0.55575951 -0.52836756 -388.71134 0 1566100 -388.71134 -388.71134 0.51355871 0.61467768 0.026056001 0.89994245 -388.71134 0 1566200 -388.71134 -388.71134 0.10909238 0.13268163 -0.1903011 0.38489661 -388.71134 0 1566300 -388.71134 -388.71134 0.48496181 0.5369913 0.5563789 0.36151522 -388.71134 0 1566400 -388.71134 -388.71134 -0.020633656 -0.17970456 -0.13807437 0.25587796 -388.71134 0 1566500 -388.71134 -388.71134 5.4595097e-07 -4.1390643e-05 0.00011233422 -6.9305728e-05 -388.71134 0 1566600 -388.71134 -388.71134 9.0852104e-06 1.1536485e-05 1.6004428e-06 1.4118704e-05 -388.71134 0 1566700 -388.71134 -388.71134 -2.7631541e-06 -2.8286035e-06 -1.6762281e-06 -3.7846308e-06 -388.71134 0 1566800 -388.71134 -388.71134 2.532799e-09 2.1444137e-08 1.0348346e-08 -2.4194086e-08 -388.71134 0 1566900 -388.71134 -388.71134 5.450665e-09 1.6897071e-08 6.2060721e-09 -6.7511479e-09 -388.71134 0 1567000 -388.71134 -388.71134 3.9137722e-10 1.0503759e-09 -2.3673626e-09 2.4911184e-09 -388.71134 0 1567100 -388.71134 -388.71134 7.0073071e-11 4.0448303e-10 8.5126451e-11 -2.7939027e-10 -388.71134 0 1567133 -388.71134 -388.71134 -2.2878995e-10 1.5449581e-09 5.3253497e-10 -2.7638629e-09 -388.71134 0 Loop time of 0.789927 on 1 procs for 1478 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 = -388.707413911 -388.711339934 -388.711339934 Force two-norm initial, final = 0.492825 4.65697e-12 Force max component initial, final = 0.373191 3.29789e-12 Final line search alpha, max atom move = 1 3.29789e-12 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66302 | 0.66302 | 0.66302 | 0.0 | 83.93 Neigh | 0.021478 | 0.021478 | 0.021478 | 0.0 | 2.72 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.13 Other | | 0.078 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14266 Ave neighs/atom = 122.983 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 : 1567133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567133 -388.76198 -388.76198 -188.84312 -142.28045 -57.097422 -367.15149 -388.76198 0 1567200 -388.76576 -388.76576 -6.6173993 3.6506203 -17.098946 -6.403872 -388.76576 0 1567300 -388.76591 -388.76591 -2.0427875 8.2874142 -11.695168 -2.7206086 -388.76591 0 1567400 -388.76592 -388.76592 -0.090796264 -0.01681129 -0.19900329 -0.056574214 -388.76592 0 1567500 -388.76592 -388.76592 -0.06067904 -0.070481855 -0.066330873 -0.045224391 -388.76592 0 1567600 -388.76592 -388.76592 -0.031991506 -0.021629807 -0.05576469 -0.018580021 -388.76592 0 1567700 -388.76592 -388.76592 -1.1518888e-05 0.00094898226 -0.0014151756 0.00043163664 -388.76592 0 1567703 -388.76592 -388.76592 6.158673e-05 -0.0012892866 0.00010673805 0.0013673087 -388.76592 0 Loop time of 0.313678 on 1 procs for 570 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 = -388.76198004 -388.765916839 -388.765916839 Force two-norm initial, final = 0.499426 2.33948e-06 Force max component initial, final = 0.43778 1.63047e-06 Final line search alpha, max atom move = 1 1.63047e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25944 | 0.25944 | 0.25944 | 0.0 | 82.71 Neigh | 0.012838 | 0.012838 | 0.012838 | 0.0 | 4.09 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 3.37 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.13 Other | | 0.03035 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1567703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567703 -388.82986 -388.82986 -201.57415 -130.03787 -46.908633 -427.77594 -388.82986 0 1567800 -388.83439 -388.83439 -4.7472477 -2.936857 -5.7012112 -5.6036748 -388.83439 0 1567900 -388.83444 -388.83444 -1.4373665 -1.227451 -1.7001893 -1.3844593 -388.83444 0 1568000 -388.83444 -388.83444 -0.41449769 -0.46547206 -0.48851994 -0.28950108 -388.83444 0 1568100 -388.83444 -388.83444 0.049857317 0.10171715 0.061161401 -0.013306598 -388.83444 0 1568200 -388.83444 -388.83444 -0.013867218 -0.087304959 0.06694508 -0.021241775 -388.83444 0 1568300 -388.83444 -388.83444 0.0035520314 0.0074815786 -0.0012928783 0.0044673938 -388.83444 0 1568400 -388.83444 -388.83444 -0.00092822076 -0.00091647553 -0.00085655453 -0.0010116322 -388.83444 0 1568500 -388.83444 -388.83444 7.387703e-06 1.5558842e-05 6.947955e-06 -3.4368747e-07 -388.83444 0 1568600 -388.83444 -388.83444 8.9418925e-09 -2.4222605e-09 1.1102818e-08 1.814512e-08 -388.83444 0 1568620 -388.83444 -388.83444 8.5250014e-09 1.3352011e-08 -3.0732183e-09 1.5296211e-08 -388.83444 0 Loop time of 0.543092 on 1 procs for 917 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 = -388.829863849 -388.834440184 -388.834440184 Force two-norm initial, final = 0.566569 3.54916e-11 Force max component initial, final = 0.509805 1.82306e-11 Final line search alpha, max atom move = 1 1.82306e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 80.73 Neigh | 0.037099 | 0.037099 | 0.037099 | 0.0 | 6.83 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 3.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.04867 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568620 -388.91098 -388.91098 -269.74671 -233.21696 -62.696237 -513.32692 -388.91098 0 1568700 -388.91671 -388.91671 37.321883 71.038709 24.885727 16.041211 -388.91671 0 1568800 -388.91677 -388.91677 0.83349046 0.86434167 0.85751232 0.77861739 -388.91677 0 1568900 -388.91677 -388.91677 0.94232282 -0.62649726 1.8982609 1.5552049 -388.91677 0 1569000 -388.91677 -388.91677 0.64291053 0.46994838 0.32772042 1.1310628 -388.91677 0 1569100 -388.91677 -388.91677 0.14859569 0.23398431 0.087340795 0.12446197 -388.91677 0 1569200 -388.91677 -388.91677 0.13232376 -0.084385124 0.12993128 0.35142513 -388.91677 0 1569300 -388.91677 -388.91677 0.11582141 0.11621363 0.24446037 -0.013209777 -388.91677 0 1569400 -388.91677 -388.91677 -0.0099406384 -0.034416508 0.021435 -0.016840407 -388.91677 0 1569497 -388.91677 -388.91677 -4.6375951e-05 -0.00029655505 0.00033477937 -0.00017735218 -388.91677 0 Loop time of 0.490812 on 1 procs for 877 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 = -388.910979668 -388.91677096 -388.91677096 Force two-norm initial, final = 0.710871 1.0943e-06 Force max component initial, final = 0.611455 3.98504e-07 Final line search alpha, max atom move = 1 3.98504e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40263 | 0.40263 | 0.40263 | 0.0 | 82.03 Neigh | 0.023177 | 0.023177 | 0.023177 | 0.0 | 4.72 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 3.41 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.14 Other | | 0.04753 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 1569497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569497 -389.00782 -389.00782 -316.73085 -242.12832 -69.575689 -638.48855 -389.00782 0 1569500 -389.00837 -389.00837 327.53862 268.90629 117.23948 596.47011 -389.00837 0 1569600 -389.01595 -389.01595 -1.8275018 0.5477974 -5.0517089 -0.97859385 -389.01595 0 1569700 -389.01607 -389.01607 -2.254451 -1.5033702 -3.1492022 -2.1107805 -389.01607 0 1569800 -389.01607 -389.01607 -0.18053939 0.29236496 1.4261116 -2.2600948 -389.01607 0 1569900 -389.01607 -389.01607 -0.018700744 0.18407095 -0.39206964 0.15189646 -389.01607 0 1570000 -389.01607 -389.01607 0.0033626636 0.02217713 0.0078932083 -0.019982347 -389.01607 0 1570018 -389.01607 -389.01607 0.00041642878 -0.0064292328 0.0058866325 0.0017918866 -389.01607 0 Loop time of 0.310086 on 1 procs for 521 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 = -389.007815282 -389.016067554 -389.016067554 Force two-norm initial, final = 0.854254 1.21298e-05 Force max component initial, final = 0.760102 7.64868e-06 Final line search alpha, max atom move = 1 7.64868e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23886 | 0.23886 | 0.23886 | 0.0 | 77.03 Neigh | 0.031356 | 0.031356 | 0.031356 | 0.0 | 10.11 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 3.63 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.12 Other | | 0.02816 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570018 -389.12103 -389.12103 -379.76265 -207.5031 -106.23525 -825.54959 -389.12103 0 1570100 -389.13026 -389.13026 -1.545175 0.21725572 1.1604738 -6.0132546 -389.13026 0 1570200 -389.13044 -389.13044 -10.005673 -7.7803754 -10.285063 -11.951582 -389.13044 0 1570300 -389.13044 -389.13044 1.7474642 1.6103653 2.8169213 0.81510609 -389.13044 0 1570400 -389.13045 -389.13045 -0.88990772 -1.8584949 -1.6275308 0.8163026 -389.13045 0 1570500 -389.13045 -389.13045 0.009909191 0.007264806 0.011238334 0.011224433 -389.13045 0 1570600 -389.13045 -389.13045 0.00017109073 0.00078422519 -0.00055312581 0.00028217281 -389.13045 0 1570700 -389.13045 -389.13045 1.1182569e-07 2.3579551e-07 1.1551011e-06 -1.0554196e-06 -389.13045 0 1570800 -389.13045 -389.13045 -3.9816362e-08 -3.3911139e-08 -5.9791318e-08 -2.5746627e-08 -389.13045 0 1570846 -389.13045 -389.13045 -2.2934593e-08 -2.7142727e-08 -1.9229295e-08 -2.2431758e-08 -389.13045 0 Loop time of 0.468342 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121031777 -389.13044551 -389.13044551 Force two-norm initial, final = 1.05922 5.29042e-11 Force max component initial, final = 0.982058 3.22642e-11 Final line search alpha, max atom move = 1 3.22642e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37278 | 0.37278 | 0.37278 | 0.0 | 79.60 Neigh | 0.033544 | 0.033544 | 0.033544 | 0.0 | 7.16 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 3.56 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.14 Other | | 0.04458 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 119 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570846 -389.23725 -389.23725 -329.33743 -154.80999 -91.968661 -741.23363 -389.23725 0 1570900 -389.24468 -389.24468 41.797204 -11.813844 10.548684 126.65677 -389.24468 0 1571000 -389.24491 -389.24491 -1.9357538 -1.3876105 -2.486035 -1.9336158 -389.24491 0 1571100 -389.24491 -389.24491 -0.59607591 -0.64684573 -0.6677463 -0.4736357 -389.24491 0 1571200 -389.24491 -389.24491 -1.4107031 0.9948646 -3.515308 -1.711666 -389.24491 0 1571300 -389.24491 -389.24491 0.0059897554 0.022548482 -0.00073602398 -0.0038431919 -389.24491 0 1571400 -389.24491 -389.24491 -0.019571309 -0.029202784 -0.020761263 -0.0087498791 -389.24491 0 1571500 -389.24491 -389.24491 -0.015656808 0.066810232 -0.034757175 -0.07902348 -389.24491 0 1571552 -389.24491 -389.24491 0.021601467 0.039207917 0.030370656 -0.0047741726 -389.24491 0 Loop time of 0.402672 on 1 procs for 706 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 = -389.237245684 -389.244909784 -389.244909784 Force two-norm initial, final = 0.950601 6.04392e-05 Force max component initial, final = 0.881172 4.6581e-05 Final line search alpha, max atom move = 1 4.6581e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31922 | 0.31922 | 0.31922 | 0.0 | 79.28 Neigh | 0.030328 | 0.030328 | 0.030328 | 0.0 | 7.53 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.56 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.03818 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 105 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 : 1571552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571552 -389.34115 -389.34115 -255.64517 -112.8322 -75.706338 -578.39698 -389.34115 0 1571600 -389.34642 -389.34642 -120.26393 -121.14897 -160.79531 -78.847526 -389.34642 0 1571700 -389.34658 -389.34658 0.0481685 0.030967709 0.12403651 -0.010498718 -389.34658 0 1571800 -389.34658 -389.34658 0.41878642 0.13758313 0.94172923 0.17704689 -389.34658 0 1571900 -389.34658 -389.34658 0.27212989 0.55591195 0.090044528 0.17043319 -389.34658 0 1572000 -389.34658 -389.34658 -0.15730213 -0.13264971 -0.17436114 -0.16489552 -389.34658 0 1572100 -389.34658 -389.34658 0.0013639999 0.00044030051 0.0019526492 0.0016990501 -389.34658 0 1572152 -389.34658 -389.34658 2.1786705e-05 -5.877313e-05 5.3983068e-05 7.0150177e-05 -389.34658 0 Loop time of 0.323774 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 = -389.341152738 -389.346577024 -389.346577024 Force two-norm initial, final = 0.750104 1.58594e-07 Force max component initial, final = 0.68726 8.33652e-08 Final line search alpha, max atom move = 1 8.33652e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26987 | 0.26987 | 0.26987 | 0.0 | 83.35 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.38 Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 3.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.13 Other | | 0.03166 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 40 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 : 1572152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572152 -389.42373 -389.42373 -201.8139 -65.363395 -114.8029 -425.27539 -389.42373 0 1572200 -389.42719 -389.42719 -4.7411018 -1.7639868 10.193383 -22.652701 -389.42719 0 1572300 -389.42727 -389.42727 -0.86180897 -1.5267271 -0.91300875 -0.14569102 -389.42727 0 1572400 -389.42727 -389.42727 -0.11242933 -0.017330543 0.070437235 -0.3903947 -389.42727 0 1572500 -389.42727 -389.42727 -0.011309786 0.0085761381 -0.0019866044 -0.040518892 -389.42727 0 1572600 -389.42727 -389.42727 -0.030492889 -0.048302655 0.0017016873 -0.044877698 -389.42727 0 1572700 -389.42727 -389.42727 -0.032732614 0.074631765 -0.19910447 0.026274863 -389.42727 0 1572790 -389.42727 -389.42727 -0.041588388 0.0039462114 -0.034060831 -0.094650545 -389.42727 0 Loop time of 0.35704 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423732593 -389.42727381 -389.42727381 Force two-norm initial, final = 0.56798 0.000127435 Force max component initial, final = 0.505127 0.000112433 Final line search alpha, max atom move = 1 0.000112433 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2878 | 0.2878 | 0.2878 | 0.0 | 80.61 Neigh | 0.022475 | 0.022475 | 0.022475 | 0.0 | 6.29 Comm | 0.012363 | 0.012363 | 0.012363 | 0.0 | 3.46 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.13 Other | | 0.03386 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 82 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 : 1572790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572790 -389.47929 -389.47929 -120.7321 -13.099695 -128.31865 -220.77796 -389.47929 0 1572800 -389.48062 -389.48062 -53.098747 19.828129 -160.87932 -18.245051 -389.48062 0 1572900 -389.48082 -389.48082 -0.16770097 5.1744654 -3.7229175 -1.9546507 -389.48082 0 1573000 -389.48083 -389.48083 -0.0078077593 0.051812437 0.010416171 -0.085651886 -389.48083 0 1573100 -389.48083 -389.48083 0.21159505 0.23121625 0.21860229 0.18496659 -389.48083 0 1573200 -389.48083 -389.48083 -0.014402837 0.027606618 -0.035392497 -0.035422632 -389.48083 0 1573300 -389.48083 -389.48083 -0.00013990542 0.00010001735 -0.00098090888 0.00046117526 -389.48083 0 1573400 -389.48083 -389.48083 1.3428686e-05 2.8248596e-05 1.0765975e-05 1.2714879e-06 -389.48083 0 1573500 -389.48083 -389.48083 2.9968663e-08 1.755976e-07 -3.4167344e-08 -5.1524268e-08 -389.48083 0 1573600 -389.48083 -389.48083 6.6198018e-08 6.8024884e-08 7.7374255e-08 5.3194915e-08 -389.48083 0 1573623 -389.48083 -389.48083 -2.6081662e-08 1.0158477e-08 -8.9939196e-08 1.5357335e-09 -389.48083 0 Loop time of 0.452666 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479290532 -389.480825173 -389.480825173 Force two-norm initial, final = 0.334127 1.07947e-10 Force max component initial, final = 0.262152 1.06786e-10 Final line search alpha, max atom move = 1 1.06786e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37561 | 0.37561 | 0.37561 | 0.0 | 82.98 Neigh | 0.017008 | 0.017008 | 0.017008 | 0.0 | 3.76 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Other | | 0.04414 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573623 -389.5041 -389.5041 -74.762328 25.417707 -93.077568 -156.62712 -389.5041 0 1573700 -389.50439 -389.50439 -0.57689644 -0.91383088 0.87819909 -1.6950575 -389.50439 0 1573800 -389.50439 -389.50439 -0.27189153 -0.27767973 -0.22859836 -0.30939649 -389.50439 0 1573900 -389.50439 -389.50439 -0.12082075 -0.31853003 -0.070392109 0.026459886 -389.50439 0 1574000 -389.50439 -389.50439 -0.0091874496 0.0020068868 -0.01814638 -0.011422855 -389.50439 0 1574100 -389.50439 -389.50439 0.0019120375 0.0016957763 0.0022860854 0.0017542509 -389.50439 0 1574105 -389.50439 -389.50439 -0.0036774792 -0.0026546428 -0.0038026936 -0.0045751013 -389.50439 0 Loop time of 0.259616 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504100658 -389.504393321 -389.504393321 Force two-norm initial, final = 0.224717 8.11399e-06 Force max component initial, final = 0.185941 5.43156e-06 Final line search alpha, max atom move = 1 5.43156e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21619 | 0.21619 | 0.21619 | 0.0 | 83.27 Neigh | 0.0087047 | 0.0087047 | 0.0087047 | 0.0 | 3.35 Comm | 0.008733 | 0.008733 | 0.008733 | 0.0 | 3.36 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.13 Other | | 0.02559 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1574105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574105 -389.49353 -389.49353 36.792977 87.379879 -30.000834 52.999887 -389.49353 0 1574200 -389.49386 -389.49386 -1.0861684 -1.0508924 -1.9848936 -0.22271921 -389.49386 0 1574300 -389.49386 -389.49386 -0.93255436 -1.6870963 -0.58393978 -0.52662698 -389.49386 0 1574400 -389.49386 -389.49386 -0.71791695 -0.87151534 -0.13049171 -1.1517438 -389.49386 0 1574500 -389.49386 -389.49386 -0.0097432785 0.0084536387 -0.02748703 -0.010196445 -389.49386 0 1574600 -389.49386 -389.49386 -0.0010835332 -0.00075220002 -0.0012930323 -0.0012053674 -389.49386 0 1574700 -389.49386 -389.49386 -0.0020571499 -0.0043893725 -0.00041749559 -0.0013645817 -389.49386 0 1574800 -389.49386 -389.49386 -2.1280259e-05 -6.7551717e-06 -2.541715e-05 -3.1668454e-05 -389.49386 0 1574900 -389.49386 -389.49386 -2.3138711e-07 4.617163e-07 -8.3375568e-07 -3.2212196e-07 -389.49386 0 1575000 -389.49386 -389.49386 -5.3039368e-08 9.8372855e-08 -1.436144e-07 -1.1387655e-07 -389.49386 0 1575024 -389.49386 -389.49386 -1.5741703e-08 4.2419074e-08 -1.1000981e-07 2.0365628e-08 -389.49386 0 Loop time of 0.485808 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493526784 -389.493858428 -389.493858428 Force two-norm initial, final = 0.146634 1.42855e-10 Force max component initial, final = 0.103724 1.306e-10 Final line search alpha, max atom move = 1 1.306e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41513 | 0.41513 | 0.41513 | 0.0 | 85.45 Neigh | 0.0055685 | 0.0055685 | 0.0055685 | 0.0 | 1.15 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.14 Other | | 0.04863 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1575024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575024 -389.4537 -389.4537 84.439577 58.950814 21.945986 172.42193 -389.4537 0 1575100 -389.45478 -389.45478 10.629688 10.118146 10.982027 10.788891 -389.45478 0 1575200 -389.45479 -389.45479 0.33079273 0.095471309 0.69643161 0.20047527 -389.45479 0 1575300 -389.45479 -389.45479 -0.014886748 0.044868533 -0.04502204 -0.044506739 -389.45479 0 1575400 -389.45479 -389.45479 -0.00159763 -0.0056791673 -0.0055598134 0.0064460908 -389.45479 0 1575500 -389.45479 -389.45479 -0.00022090597 -0.0012768374 0.0013378847 -0.00072376523 -389.45479 0 1575600 -389.45479 -389.45479 -0.00069160086 -0.00042811922 -0.00069937817 -0.00094730519 -389.45479 0 1575700 -389.45479 -389.45479 -7.598386e-05 -6.5083946e-05 -0.00010965495 -5.3212685e-05 -389.45479 0 1575800 -389.45479 -389.45479 -5.4254909e-08 5.7950017e-07 -5.2189035e-07 -2.2037454e-07 -389.45479 0 1575900 -389.45479 -389.45479 1.0376379e-08 1.5132524e-08 1.2666801e-08 3.3298122e-09 -389.45479 0 1575943 -389.45479 -389.45479 1.0750654e-08 4.7097331e-08 4.0413478e-09 -1.8886718e-08 -389.45479 0 Loop time of 0.496845 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453702366 -389.45478901 -389.45478901 Force two-norm initial, final = 0.255291 6.05427e-11 Force max component initial, final = 0.204684 5.59168e-11 Final line search alpha, max atom move = 1 5.59168e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41504 | 0.41504 | 0.41504 | 0.0 | 83.53 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 2.98 Comm | 0.016746 | 0.016746 | 0.016746 | 0.0 | 3.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.04951 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1575943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575943 -389.39227 -389.39227 146.22532 31.466236 73.349472 333.86025 -389.39227 0 1576000 -389.39434 -389.39434 -1.0141815 0.40846278 -0.8605579 -2.5904495 -389.39434 0 1576100 -389.39436 -389.39436 0.19169218 -0.32790526 0.25434571 0.64863609 -389.39436 0 1576200 -389.39436 -389.39436 0.0055253677 0.0068250645 0.010089861 -0.00033882199 -389.39436 0 1576300 -389.39436 -389.39436 -0.021890246 0.034563449 -0.16156051 0.061326328 -389.39436 0 1576400 -389.39436 -389.39436 -0.00032508713 -0.00031258294 -0.00055013291 -0.00011254553 -389.39436 0 1576500 -389.39436 -389.39436 -4.0923052e-06 -6.0542853e-06 4.733926e-05 -5.3561891e-05 -389.39436 0 1576600 -389.39436 -389.39436 4.2204596e-08 9.4588399e-08 -4.3047457e-09 3.6330134e-08 -389.39436 0 1576700 -389.39436 -389.39436 -1.2392309e-08 -6.0256283e-09 -1.5824012e-08 -1.5327287e-08 -389.39436 0 1576800 -389.39436 -389.39436 9.4047832e-09 6.7530284e-09 1.7189369e-09 1.9742384e-08 -389.39436 0 1576830 -389.39436 -389.39436 5.4064563e-09 1.7726094e-09 6.9207529e-09 7.5260066e-09 -389.39436 0 Loop time of 0.479228 on 1 procs for 887 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 = -389.392270721 -389.394363484 -389.394363484 Force two-norm initial, final = 0.443903 1.426e-11 Force max component initial, final = 0.396375 8.9346e-12 Final line search alpha, max atom move = 1 8.9346e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39639 | 0.39639 | 0.39639 | 0.0 | 82.71 Neigh | 0.017672 | 0.017672 | 0.017672 | 0.0 | 3.69 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 3.43 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.13 Other | | 0.04796 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1576830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576830 -389.31839 -389.31839 182.7835 12.215542 98.794935 437.34001 -389.31839 0 1576900 -389.32124 -389.32124 -0.22552987 4.308265 -10.450498 5.465643 -389.32124 0 1577000 -389.32129 -389.32129 -0.73135531 -0.80084844 -0.69373255 -0.69948495 -389.32129 0 1577100 -389.32129 -389.32129 0.021180507 -0.090124548 -0.048961332 0.2026274 -389.32129 0 1577200 -389.32129 -389.32129 0.049441011 0.057086248 0.040039367 0.051197416 -389.32129 0 1577250 -389.32129 -389.32129 -0.034135742 0.013882424 -0.040506706 -0.075782944 -389.32129 0 Loop time of 0.251175 on 1 procs for 420 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 = -389.318393875 -389.321289042 -389.321289042 Force two-norm initial, final = 0.568768 0.000117094 Force max component initial, final = 0.519335 8.9982e-05 Final line search alpha, max atom move = 1 8.9982e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18959 | 0.18959 | 0.18959 | 0.0 | 75.48 Neigh | 0.02907 | 0.02907 | 0.02907 | 0.0 | 11.57 Comm | 0.0093415 | 0.0093415 | 0.0093415 | 0.0 | 3.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.13 Other | | 0.02282 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1577250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577250 -389.24218 -389.24218 188.69554 -1.0965074 102.26046 464.92268 -389.24218 0 1577300 -389.24504 -389.24504 -1.4944181 0.13822206 -0.84082755 -3.7806489 -389.24504 0 1577400 -389.24516 -389.24516 0.34867359 0.10090425 0.65763923 0.2874773 -389.24516 0 1577500 -389.24516 -389.24516 0.072121153 0.36810655 -0.27565378 0.12391069 -389.24516 0 1577600 -389.24516 -389.24516 0.061070261 -0.1847002 0.071638497 0.29627249 -389.24516 0 1577700 -389.24516 -389.24516 0.041245368 0.047899047 0.03162076 0.044216297 -389.24516 0 1577731 -389.24516 -389.24516 0.0033661223 0.017409689 -0.00078746622 -0.0065238559 -389.24516 0 Loop time of 0.269498 on 1 procs for 481 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 = -389.242183818 -389.245163204 -389.245163204 Force two-norm initial, final = 0.59912 2.63457e-05 Force max component initial, final = 0.552236 2.06872e-05 Final line search alpha, max atom move = 1 2.06872e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21492 | 0.21492 | 0.21492 | 0.0 | 79.75 Neigh | 0.019292 | 0.019292 | 0.019292 | 0.0 | 7.16 Comm | 0.0094261 | 0.0094261 | 0.0094261 | 0.0 | 3.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.14 Other | | 0.02542 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1577731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577731 -389.30936 -389.30936 -112.18581 -13.204948 -7.2213353 -316.13114 -389.30936 0 1577800 -389.31094 -389.31094 0.58083871 2.8771574 -1.3605937 0.2259524 -389.31094 0 1577900 -389.31097 -389.31097 -0.070761967 -0.19296877 -0.28517384 0.26585671 -389.31097 0 1578000 -389.31097 -389.31097 0.23986587 0.055755022 0.37566746 0.28817513 -389.31097 0 1578100 -389.31097 -389.31097 -0.081002455 -0.11164509 0.041884548 -0.17324682 -389.31097 0 1578200 -389.31097 -389.31097 0.034810367 0.072953476 -0.014911821 0.046389445 -389.31097 0 1578247 -389.31097 -389.31097 -0.0041327478 -0.0046697532 -0.00063882834 -0.0070896618 -389.31097 0 Loop time of 0.279948 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 = -389.30935773 -389.310974234 -389.310974234 Force two-norm initial, final = 0.400143 1.19365e-05 Force max component initial, final = 0.375608 8.42461e-06 Final line search alpha, max atom move = 1 8.42461e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22959 | 0.22959 | 0.22959 | 0.0 | 82.01 Neigh | 0.012942 | 0.012942 | 0.012942 | 0.0 | 4.62 Comm | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 3.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.13 Other | | 0.02744 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1578247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578247 -389.24227 -389.24227 128.87578 -45.927472 68.582312 363.97251 -389.24227 0 1578300 -389.24403 -389.24403 -8.5991538 -17.119009 -1.4028987 -7.2755538 -389.24403 0 1578400 -389.24409 -389.24409 -14.789549 -9.2677082 -21.534985 -13.565953 -389.24409 0 1578500 -389.24409 -389.24409 -0.66106122 -0.39309904 -0.70664179 -0.88344283 -389.24409 0 1578600 -389.24409 -389.24409 -0.16205074 0.041943962 -0.65781197 0.12971579 -389.24409 0 1578700 -389.24409 -389.24409 -0.0093220105 0.0030645878 -0.03192655 0.00089593046 -389.24409 0 1578800 -389.24409 -389.24409 -0.018138557 -0.068046463 0.0047241333 0.008906658 -389.24409 0 1578831 -389.24409 -389.24409 0.01080208 0.0093531583 0.0080599157 0.014993167 -389.24409 0 Loop time of 0.322105 on 1 procs for 584 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 = -389.242273831 -389.244094782 -389.244094782 Force two-norm initial, final = 0.468901 3.04951e-05 Force max component initial, final = 0.432365 1.78082e-05 Final line search alpha, max atom move = 1 1.78082e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26049 | 0.26049 | 0.26049 | 0.0 | 80.87 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 5.90 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.45 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.13 Other | | 0.031 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578831 -389.18424 -389.18424 120.54294 -15.526971 55.844142 321.31166 -389.18424 0 1578900 -389.18557 -389.18557 8.3513852 9.8637305 0.6143991 14.576026 -389.18557 0 1579000 -389.1856 -389.1856 5.7945863 4.3709404 9.065755 3.9470635 -389.1856 0 1579100 -389.1856 -389.1856 0.15887412 0.1961641 0.12106842 0.15938984 -389.1856 0 1579200 -389.1856 -389.1856 -0.0080423864 0.0069003713 -0.008081827 -0.022945703 -389.1856 0 1579300 -389.1856 -389.1856 -0.00022216775 -0.00057366105 -0.00044092614 0.00034808394 -389.1856 0 1579317 -389.1856 -389.1856 0.00095135174 0.00054473696 0.0014169145 0.00089240373 -389.1856 0 Loop time of 0.265954 on 1 procs for 486 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 = -389.184240888 -389.185604293 -389.185604293 Force two-norm initial, final = 0.408992 3.23558e-06 Force max component initial, final = 0.381766 1.68394e-06 Final line search alpha, max atom move = 1 1.68394e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21623 | 0.21623 | 0.21623 | 0.0 | 81.30 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 5.40 Comm | 0.0092056 | 0.0092056 | 0.0092056 | 0.0 | 3.46 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.14 Other | | 0.02572 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 51 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 : 1579317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579317 -389.13905 -389.13905 117.91565 30.638471 40.279087 282.82939 -389.13905 0 1579400 -389.14001 -389.14001 -1.5208288 -7.9060875 -8.8709174 12.214519 -389.14001 0 1579500 -389.14003 -389.14003 0.58131489 -0.46946516 1.9012986 0.3121112 -389.14003 0 1579600 -389.14003 -389.14003 0.055260115 0.099739526 0.057743896 0.0082969238 -389.14003 0 1579700 -389.14003 -389.14003 -0.0030053782 -0.0027671154 -0.0031629966 -0.0030860226 -389.14003 0 1579800 -389.14003 -389.14003 -2.0118732e-05 0.00038094129 -0.00022270068 -0.00021859681 -389.14003 0 1579900 -389.14003 -389.14003 3.9454402e-08 6.906753e-08 4.3725252e-08 5.5704234e-09 -389.14003 0 1580000 -389.14003 -389.14003 7.0118498e-08 8.3474886e-08 6.1262707e-08 6.5617902e-08 -389.14003 0 1580024 -389.14003 -389.14003 4.6579374e-08 3.9224392e-08 5.1889179e-08 4.862455e-08 -389.14003 0 Loop time of 0.383664 on 1 procs for 707 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 = -389.139052101 -389.140026646 -389.140026646 Force two-norm initial, final = 0.358008 9.66595e-11 Force max component initial, final = 0.336109 6.16803e-11 Final line search alpha, max atom move = 1 6.16803e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31399 | 0.31399 | 0.31399 | 0.0 | 81.84 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 4.84 Comm | 0.013178 | 0.013178 | 0.013178 | 0.0 | 3.43 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.14 Other | | 0.03732 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1580024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580024 -389.10471 -389.10471 66.170439 -30.033206 5.1200536 223.42447 -389.10471 0 1580100 -389.10526 -389.10526 -1.0767967 -2.5582668 0.44160948 -1.1137328 -389.10526 0 1580200 -389.10527 -389.10527 -0.015806803 0.10550311 0.016308596 -0.16923211 -389.10527 0 1580300 -389.10527 -389.10527 -0.40181529 -0.47392357 -0.36237334 -0.36914895 -389.10527 0 1580400 -389.10527 -389.10527 -3.0687868e-05 5.0602651e-06 7.4960787e-05 -0.00017208466 -389.10527 0 1580500 -389.10527 -389.10527 -1.1121802e-07 -3.4712906e-07 5.2757057e-08 -3.9282072e-08 -389.10527 0 1580600 -389.10527 -389.10527 1.9665048e-09 -5.3227316e-09 4.8423801e-09 6.3798658e-09 -389.10527 0 1580695 -389.10527 -389.10527 -7.0864033e-09 -3.696984e-09 -2.747071e-09 -1.4815155e-08 -389.10527 0 Loop time of 0.367123 on 1 procs for 671 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 = -389.104707889 -389.105266514 -389.105266514 Force two-norm initial, final = 0.279049 1.8519e-11 Force max component initial, final = 0.265561 1.76071e-11 Final line search alpha, max atom move = 1 1.76071e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29894 | 0.29894 | 0.29894 | 0.0 | 81.43 Neigh | 0.019225 | 0.019225 | 0.019225 | 0.0 | 5.24 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 3.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03572 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 65 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 : 1580695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580695 -389.08153 -389.08153 128.41548 137.60946 15.816122 231.82087 -389.08153 0 1580700 -389.08178 -389.08178 145.00782 148.82211 -26.031758 312.2331 -389.08178 0 1580800 -389.08205 -389.08205 -4.0262161 -8.3223742 -8.004799 4.2485248 -389.08205 0 1580900 -389.08205 -389.08205 -0.019827777 0.28389394 -0.59428559 0.25090832 -389.08205 0 1581000 -389.08205 -389.08205 -0.061666589 -0.22454699 -0.080940735 0.12048796 -389.08205 0 1581100 -389.08205 -389.08205 -0.0024749784 -0.0026949104 0.017321421 -0.022051446 -389.08205 0 1581200 -389.08205 -389.08205 0.0015258529 0.00096270618 0.0018737736 0.0017410789 -389.08205 0 1581300 -389.08205 -389.08205 0.00033097242 8.0300266e-05 0.00087873632 3.3880676e-05 -389.08205 0 1581400 -389.08205 -389.08205 -2.3661432e-07 -4.6471463e-06 1.2369018e-05 -8.4317147e-06 -389.08205 0 1581488 -389.08205 -389.08205 -4.360028e-07 -3.0228076e-07 -6.4643e-07 -3.5929765e-07 -389.08205 0 Loop time of 0.432467 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081525003 -389.082053416 -389.082053416 Force two-norm initial, final = 0.32817 9.57436e-10 Force max component initial, final = 0.275573 7.68692e-10 Final line search alpha, max atom move = 1 7.68692e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35263 | 0.35263 | 0.35263 | 0.0 | 81.54 Neigh | 0.02152 | 0.02152 | 0.02152 | 0.0 | 4.98 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.47 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.04268 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1581488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581488 -389.07163 -389.07163 93.516342 93.502355 10.202612 176.84406 -389.07163 0 1581500 -389.07177 -389.07177 -1.8968384 -17.911709 26.686442 -14.465248 -389.07177 0 1581600 -389.07185 -389.07185 -0.67584422 4.4620038 -3.5250137 -2.9645227 -389.07185 0 1581700 -389.07185 -389.07185 0.010157626 -0.005589981 0.056774783 -0.020711925 -389.07185 0 1581800 -389.07185 -389.07185 0.0036327338 0.0039133376 0.0033204123 0.0036644515 -389.07185 0 1581900 -389.07185 -389.07185 7.2388977e-05 -0.00074418885 -0.0016537159 0.0026150717 -389.07185 0 1582000 -389.07185 -389.07185 -2.801276e-06 6.89026e-06 -1.180098e-06 -1.411399e-05 -389.07185 0 1582100 -389.07185 -389.07185 1.0361019e-08 -2.4246513e-08 7.2817516e-08 -1.7487947e-08 -389.07185 0 1582148 -389.07185 -389.07185 5.0730432e-09 1.1124313e-08 -1.7226307e-09 5.8174467e-09 -389.07185 0 Loop time of 0.364563 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071626899 -389.07185452 -389.07185452 Force two-norm initial, final = 0.240683 1.6225e-11 Force max component initial, final = 0.210261 1.32273e-11 Final line search alpha, max atom move = 1 1.32273e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30513 | 0.30513 | 0.30513 | 0.0 | 83.70 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 3.06 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 3.30 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.13 Other | | 0.03568 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 1582148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582148 -389.07124 -389.07124 -9.6663653 -98.535056 -10.645063 80.181023 -389.07124 0 1582200 -389.0713 -389.0713 1.2213555 1.6758094 0.7026111 1.285646 -389.0713 0 1582300 -389.0713 -389.0713 0.22380908 0.21362701 0.18782612 0.26997412 -389.0713 0 1582400 -389.0713 -389.0713 0.31628496 0.3304039 0.25428575 0.36416524 -389.0713 0 1582500 -389.0713 -389.0713 0.019366804 0.37384684 -0.29170041 -0.024046016 -389.0713 0 1582600 -389.0713 -389.0713 -0.00040757454 0.0076912184 -0.0032580754 -0.0056558666 -389.0713 0 1582700 -389.0713 -389.0713 -0.0004157685 1.1333837e-05 -0.00075044922 -0.00050819013 -389.0713 0 1582800 -389.0713 -389.0713 -5.0540181e-07 -6.7308219e-07 -6.1602923e-07 -2.2709402e-07 -389.0713 0 1582900 -389.0713 -389.0713 -1.4292848e-10 -8.39756e-08 -9.2246288e-08 1.757931e-07 -389.0713 0 1582911 -389.0713 -389.0713 -3.2455985e-07 -2.4979609e-07 -2.8000123e-07 -4.4388223e-07 -389.0713 0 Loop time of 0.413305 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071242365 -389.071303069 -389.071303069 Force two-norm initial, final = 0.153056 6.91504e-10 Force max component initial, final = 0.117172 5.27764e-10 Final line search alpha, max atom move = 1 5.27764e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35129 | 0.35129 | 0.35129 | 0.0 | 85.00 Neigh | 0.0070224 | 0.0070224 | 0.0070224 | 0.0 | 1.70 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04081 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 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 : 1582911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582911 -389.08363 -389.08363 -20.998392 -107.36176 -4.044012 48.410595 -389.08363 0 1583000 -389.08376 -389.08376 -0.34590727 -0.67157784 0.04830356 -0.41444754 -389.08376 0 1583100 -389.08376 -389.08376 -0.21763935 -0.10303133 -0.42127618 -0.12861052 -389.08376 0 1583200 -389.08376 -389.08376 -0.18182774 0.16871336 -0.45002635 -0.26417022 -389.08376 0 1583300 -389.08376 -389.08376 0.12089788 0.12607007 -0.070453819 0.30707739 -389.08376 0 1583400 -389.08376 -389.08376 0.0002663973 -0.0060860524 0.00044601386 0.0064392305 -389.08376 0 1583500 -389.08376 -389.08376 -5.0339268e-05 1.9012775e-06 -4.6605034e-05 -0.00010631405 -389.08376 0 1583551 -389.08376 -389.08376 -5.6483243e-05 -6.7016521e-05 -5.4018938e-05 -4.8414269e-05 -389.08376 0 Loop time of 0.34373 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083628905 -389.083764807 -389.083764807 Force two-norm initial, final = 0.147528 1.17776e-07 Force max component initial, final = 0.127668 7.97027e-08 Final line search alpha, max atom move = 1 7.97027e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29331 | 0.29331 | 0.29331 | 0.0 | 85.33 Neigh | 0.0051243 | 0.0051243 | 0.0051243 | 0.0 | 1.49 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 3.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.14 Other | | 0.03372 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1583551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583551 -389.10766 -389.10766 48.953975 60.134041 12.925202 73.802683 -389.10766 0 1583600 -389.10782 -389.10782 0.88616416 -1.8130679 1.8648196 2.6067408 -389.10782 0 1583700 -389.10782 -389.10782 1.2889464 1.2177016 0.91647073 1.7326669 -389.10782 0 1583800 -389.10782 -389.10782 0.087599459 0.11955066 0.072531211 0.070716507 -389.10782 0 1583900 -389.10782 -389.10782 0.054679769 0.065296129 0.0502018 0.048541377 -389.10782 0 1584000 -389.10782 -389.10782 0.00037710185 -0.0057470034 0.0023918453 0.0044864637 -389.10782 0 1584100 -389.10782 -389.10782 1.6806897e-05 -9.1896022e-05 0.00027889719 -0.00013658048 -389.10782 0 1584200 -389.10782 -389.10782 5.0296692e-07 4.9375307e-07 5.8306302e-07 4.3208467e-07 -389.10782 0 1584299 -389.10782 -389.10782 -2.4459061e-08 -2.2711341e-08 -2.4808766e-08 -2.5857077e-08 -389.10782 0 Loop time of 0.402161 on 1 procs for 748 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 = -389.107661597 -389.107823585 -389.107823585 Force two-norm initial, final = 0.125216 5.519e-11 Force max component initial, final = 0.0877597 3.07465e-11 Final line search alpha, max atom move = 1 3.07465e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34506 | 0.34506 | 0.34506 | 0.0 | 85.80 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 0.99 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 3.18 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.0397 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1584299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584299 -389.14245 -389.14245 -53.396912 -23.703644 -32.419736 -104.06736 -389.14245 0 1584300 -389.14245 -389.14245 35.963326 51.299637 48.051042 8.5392987 -389.14245 0 1584400 -389.14288 -389.14288 2.1396465 3.0349345 -0.90452877 4.2885337 -389.14288 0 1584500 -389.14289 -389.14289 0.93920606 -0.51472463 2.8780081 0.45433465 -389.14289 0 1584600 -389.14289 -389.14289 0.85400372 1.8511414 0.67767546 0.033194276 -389.14289 0 1584700 -389.14289 -389.14289 0.38953691 -0.22416181 0.24740211 1.1453704 -389.14289 0 1584800 -389.14289 -389.14289 0.48086037 0.26553326 0.3782025 0.79884535 -389.14289 0 1584900 -389.14289 -389.14289 0.11439877 0.14222008 0.15923236 0.041743871 -389.14289 0 1585000 -389.14289 -389.14289 0.081904917 0.075169192 0.17447332 -0.0039277666 -389.14289 0 1585100 -389.14289 -389.14289 0.0048149712 0.0049468609 0.0049570078 0.004541045 -389.14289 0 1585200 -389.14289 -389.14289 -1.0676903e-06 3.068843e-05 2.1804934e-05 -5.5696435e-05 -389.14289 0 1585272 -389.14289 -389.14289 -5.6745316e-07 -1.7976653e-06 -3.4609488e-06 3.5562545e-06 -389.14289 0 Loop time of 0.524385 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14244513 -389.142888839 -389.142888839 Force two-norm initial, final = 0.155048 6.29063e-09 Force max component initial, final = 0.123756 4.22895e-09 Final line search alpha, max atom move = 1 4.22895e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44564 | 0.44564 | 0.44564 | 0.0 | 84.98 Neigh | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 1.84 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 3.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.05139 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 34 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 : 1585272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585272 -389.18823 -389.18823 -109.70704 -37.953123 -57.302691 -233.8653 -389.18823 0 1585300 -389.18914 -389.18914 -23.627925 -31.558417 -31.265787 -8.0595714 -389.18914 0 1585400 -389.18919 -389.18919 -1.1321755 -1.068838 -0.9725535 -1.355135 -389.18919 0 1585500 -389.18919 -389.18919 -0.21729884 -0.4243545 -0.018945061 -0.20859695 -389.18919 0 1585570 -389.18919 -389.18919 -0.0061115333 -0.0028638273 -0.0098660516 -0.0056047209 -389.18919 0 Loop time of 0.181462 on 1 procs for 298 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 = -389.188229817 -389.189192149 -389.189192149 Force two-norm initial, final = 0.308954 3.38262e-05 Force max component initial, final = 0.278087 1.17295e-05 Final line search alpha, max atom move = 1 1.17295e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13802 | 0.13802 | 0.13802 | 0.0 | 76.06 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 11.36 Comm | 0.0065434 | 0.0065434 | 0.0065434 | 0.0 | 3.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.12 Other | | 0.01604 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1585570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585570 -389.2407 -389.2407 -111.31825 -14.145678 -68.259673 -251.54939 -389.2407 0 1585600 -389.24189 -389.24189 -5.1273473 -5.8539513 -8.6888119 -0.83927867 -389.24189 0 1585700 -389.24193 -389.24193 -1.2458783 1.3297382 -1.9970651 -3.070308 -389.24193 0 1585800 -389.24193 -389.24193 0.52142747 0.66465281 0.37383323 0.52579638 -389.24193 0 1585900 -389.24193 -389.24193 0.0080586711 -0.0036022967 0.030700861 -0.0029225514 -389.24193 0 1586000 -389.24193 -389.24193 -0.035553377 -0.04455522 -0.026030184 -0.036074727 -389.24193 0 1586100 -389.24193 -389.24193 -0.0012971297 -0.0011146654 -0.0014530724 -0.0013236515 -389.24193 0 1586157 -389.24193 -389.24193 1.2171827e-06 7.7372506e-06 1.4584975e-06 -5.5442e-06 -389.24193 0 Loop time of 0.326959 on 1 procs for 587 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 = -389.240704855 -389.241931774 -389.241931774 Force two-norm initial, final = 0.333259 3.00413e-08 Force max component initial, final = 0.299068 9.19703e-09 Final line search alpha, max atom move = 1 9.19703e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26965 | 0.26965 | 0.26965 | 0.0 | 82.47 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 4.54 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 3.34 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.13 Other | | 0.03104 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1586157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586157 -389.29459 -389.29459 -191.65243 -70.811024 -81.068889 -423.07739 -389.29459 0 1586200 -389.29699 -389.29699 3.7624655 4.1878062 -2.2179878 9.3175781 -389.29699 0 1586300 -389.29714 -389.29714 -0.73705608 -0.92327228 -0.8466581 -0.44123786 -389.29714 0 1586400 -389.29715 -389.29715 -0.50735794 -0.9176322 -0.41066012 -0.19378151 -389.29715 0 1586500 -389.29715 -389.29715 0.15956322 0.11981333 0.28940523 0.069471105 -389.29715 0 1586600 -389.29715 -389.29715 0.088043874 0.11515905 0.072470949 0.07650162 -389.29715 0 1586700 -389.29715 -389.29715 0.078668475 0.088939207 0.070787049 0.07627917 -389.29715 0 1586800 -389.29715 -389.29715 0.0055140027 0.045474934 0.00024457109 -0.029177497 -389.29715 0 1586900 -389.29715 -389.29715 -0.01013699 -0.009431816 -0.0075244706 -0.013454684 -389.29715 0 1586941 -389.29715 -389.29715 6.5682261e-06 5.273113e-05 0.00012722106 -0.00016024751 -389.29715 0 Loop time of 0.449834 on 1 procs for 784 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 = -389.294588261 -389.297146733 -389.297146733 Force two-norm initial, final = 0.538833 6.72741e-07 Force max component initial, final = 0.502916 1.90513e-07 Final line search alpha, max atom move = 1 1.90513e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36129 | 0.36129 | 0.36129 | 0.0 | 80.32 Neigh | 0.030099 | 0.030099 | 0.030099 | 0.0 | 6.69 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 3.47 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04217 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1586941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586941 -389.35041 -389.35041 -217.38102 -87.718977 -86.997225 -477.42687 -389.35041 0 1587000 -389.35311 -389.35311 3.8381705 -11.368341 21.990096 0.8927563 -389.35311 0 1587100 -389.35326 -389.35326 -1.2233746 -5.8450582 -1.5750223 3.7499568 -389.35326 0 1587200 -389.35326 -389.35326 -0.43179922 -0.2886998 -0.4664197 -0.54027816 -389.35326 0 1587300 -389.35326 -389.35326 1.054225 1.010179 1.2549965 0.89749956 -389.35326 0 1587400 -389.35326 -389.35326 0.03639122 0.065438214 0.028561708 0.015173739 -389.35326 0 1587500 -389.35326 -389.35326 0.0051566419 -0.01279103 0.0098454023 0.018415553 -389.35326 0 1587600 -389.35326 -389.35326 -0.00048911473 -0.00084197464 -0.00068312848 5.7758923e-05 -389.35326 0 1587700 -389.35326 -389.35326 -0.00033431266 -0.00014598644 -0.00015789192 -0.00069905963 -389.35326 0 1587800 -389.35326 -389.35326 1.4664695e-07 -5.3761523e-07 7.9082726e-07 1.8672882e-07 -389.35326 0 1587900 -389.35326 -389.35326 -4.8110399e-09 9.1911174e-09 1.8111321e-09 -2.5435369e-08 -389.35326 0 1587925 -389.35326 -389.35326 -1.8247816e-10 1.5948618e-08 2.8934888e-09 -1.9389541e-08 -389.35326 0 Loop time of 0.553965 on 1 procs for 984 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350413111 -389.353258097 -389.353258097 Force two-norm initial, final = 0.605788 3.05217e-11 Force max component initial, final = 0.567324 2.30438e-11 Final line search alpha, max atom move = 1 2.30438e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45815 | 0.45815 | 0.45815 | 0.0 | 82.70 Neigh | 0.022901 | 0.022901 | 0.022901 | 0.0 | 4.13 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 3.34 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.14 Other | | 0.05348 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 78 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 : 1587925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587925 -389.39873 -389.39873 -152.85563 -64.078182 -69.149356 -325.33936 -389.39873 0 1588000 -389.4003 -389.4003 2.4730666 4.4534762 2.8767576 0.088965968 -389.4003 0 1588100 -389.40033 -389.40033 -0.3000647 0.17063191 -0.54063277 -0.53019325 -389.40033 0 1588200 -389.40033 -389.40033 0.0058211404 0.008058509 0.0072162456 0.0021886667 -389.40033 0 1588300 -389.40033 -389.40033 0.0012856265 0.0031047404 -0.0029223856 0.0036745248 -389.40033 0 1588400 -389.40033 -389.40033 1.2466631e-06 4.9700803e-06 -1.8847759e-06 6.5468493e-07 -389.40033 0 1588500 -389.40033 -389.40033 1.1976393e-07 -1.5130524e-07 1.7545041e-07 3.3514663e-07 -389.40033 0 1588600 -389.40033 -389.40033 4.4560329e-09 5.4353718e-09 3.7346476e-09 4.1980795e-09 -389.40033 0 1588617 -389.40033 -389.40033 -5.9207531e-09 -5.7234881e-09 -6.8355637e-09 -5.2032074e-09 -389.40033 0 Loop time of 0.397679 on 1 procs for 692 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 = -389.398734042 -389.400327488 -389.400327488 Force two-norm initial, final = 0.421239 1.58032e-11 Force max component initial, final = 0.386463 8.11772e-12 Final line search alpha, max atom move = 1 8.11772e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32204 | 0.32204 | 0.32204 | 0.0 | 80.98 Neigh | 0.024379 | 0.024379 | 0.024379 | 0.0 | 6.13 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.41 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.13 Other | | 0.03714 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 84 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 : 1588617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588617 -389.42834 -389.42834 -68.20575 -49.461691 -26.671206 -128.48435 -389.42834 0 1588700 -389.42884 -389.42884 4.4698489 11.09299 0.32792901 1.9886276 -389.42884 0 1588800 -389.42884 -389.42884 -0.41851542 -0.10335847 -0.45676254 -0.69542525 -389.42884 0 1588900 -389.42884 -389.42884 -0.093917479 -0.15234294 -0.065618703 -0.063790793 -389.42884 0 1589000 -389.42884 -389.42884 0.00079922975 0.00077980879 0.00070639675 0.0009114837 -389.42884 0 1589100 -389.42884 -389.42884 1.3458291e-05 9.5275805e-06 1.5235811e-05 1.5611483e-05 -389.42884 0 1589200 -389.42884 -389.42884 -5.1691541e-09 4.5675551e-09 7.1946814e-09 -2.7269699e-08 -389.42884 0 1589300 -389.42884 -389.42884 7.612321e-09 5.3451734e-09 8.9827431e-09 8.5090466e-09 -389.42884 0 1589308 -389.42884 -389.42884 3.9534832e-09 3.3240968e-09 4.3657323e-09 4.1706206e-09 -389.42884 0 Loop time of 0.393011 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428338746 -389.428839385 -389.428839385 Force two-norm initial, final = 0.183543 1.15171e-11 Force max component initial, final = 0.152588 5.18415e-12 Final line search alpha, max atom move = 1 5.18415e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32708 | 0.32708 | 0.32708 | 0.0 | 83.23 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 4.05 Comm | 0.012788 | 0.012788 | 0.012788 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.03665 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1589308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589308 -389.43341 -389.43341 -37.938292 -60.791956 11.762473 -64.785393 -389.43341 0 1589400 -389.43349 -389.43349 4.0372375 3.0374895 2.6060379 6.4681851 -389.43349 0 1589500 -389.43349 -389.43349 0.33204821 0.50129105 0.22079017 0.27406341 -389.43349 0 1589600 -389.43349 -389.43349 0.10449471 0.11848154 0.34465924 -0.14965665 -389.43349 0 1589700 -389.43349 -389.43349 -0.043959867 -0.25120954 0.013382791 0.10594715 -389.43349 0 1589800 -389.43349 -389.43349 -0.031996596 -0.085262106 0.0766858 -0.08741348 -389.43349 0 1589900 -389.43349 -389.43349 -0.0064998116 -0.019463392 0.0025455743 -0.0025816174 -389.43349 0 1590000 -389.43349 -389.43349 -0.050838883 -0.056385613 -0.038713539 -0.057417495 -389.43349 0 1590100 -389.43349 -389.43349 0.00040101439 -4.9248273e-05 0.00045882505 0.00079346638 -389.43349 0 1590170 -389.43349 -389.43349 -7.0345623e-05 -9.7925709e-06 -9.5143158e-05 -0.00010610114 -389.43349 0 Loop time of 0.471064 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 = -389.433412322 -389.433493422 -389.433493422 Force two-norm initial, final = 0.108908 4.22107e-07 Force max component initial, final = 0.0769309 1.25994e-07 Final line search alpha, max atom move = 1 1.25994e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40122 | 0.40122 | 0.40122 | 0.0 | 85.17 Neigh | 0.0085964 | 0.0085964 | 0.0085964 | 0.0 | 1.82 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 3.20 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.14 Other | | 0.04542 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1590170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590170 -389.41169 -389.41169 22.983454 -6.9686051 59.614399 16.304568 -389.41169 0 1590200 -389.41201 -389.41201 0.14628321 0.15785999 0.14333626 0.13765337 -389.41201 0 1590300 -389.41201 -389.41201 0.28191886 0.042589644 0.38829101 0.41487594 -389.41201 0 1590400 -389.41201 -389.41201 0.10863306 0.19502229 0.076015819 0.054861062 -389.41201 0 1590500 -389.41201 -389.41201 0.087431261 0.0022157329 0.12554362 0.13453443 -389.41201 0 1590554 -389.41201 -389.41201 0.022385585 0.042406379 0.032005984 -0.0072556081 -389.41201 0 Loop time of 0.2077 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411693206 -389.412006751 -389.412006751 Force two-norm initial, final = 0.104277 6.43872e-05 Force max component initial, final = 0.0707845 5.03563e-05 Final line search alpha, max atom move = 1 5.03563e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17827 | 0.17827 | 0.17827 | 0.0 | 85.83 Neigh | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 1.11 Comm | 0.006551 | 0.006551 | 0.006551 | 0.0 | 3.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.14 Other | | 0.02025 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1590554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590554 -389.35943 -389.35943 181.52393 142.30565 122.01068 280.25546 -389.35943 0 1590600 -389.36146 -389.36146 -4.0621217 -1.6673008 -7.2674068 -3.2516575 -389.36146 0 1590700 -389.36148 -389.36148 0.90291371 1.3402839 0.48710551 0.8813517 -389.36148 0 1590800 -389.36148 -389.36148 0.14447738 0.0089976056 0.13892631 0.28550823 -389.36148 0 1590900 -389.36148 -389.36148 0.51669601 0.91015352 0.69812225 -0.058187747 -389.36148 0 1591000 -389.36148 -389.36148 0.00061755659 0.00010463663 0.00064862273 0.0010994104 -389.36148 0 1591100 -389.36148 -389.36148 4.3197172e-06 1.3938837e-06 -3.3261455e-06 1.4891414e-05 -389.36148 0 1591200 -389.36148 -389.36148 3.1024477e-07 2.9848921e-07 2.7728674e-07 3.5495835e-07 -389.36148 0 1591300 -389.36148 -389.36148 -2.7116009e-08 -3.0059648e-08 -2.9420999e-08 -2.186738e-08 -389.36148 0 1591400 -389.36148 -389.36148 2.2902931e-09 -2.5637708e-09 5.0789177e-09 4.3557325e-09 -389.36148 0 1591456 -389.36148 -389.36148 4.5803623e-09 6.1525888e-09 7.9062577e-09 -3.1775953e-10 -389.36148 0 Loop time of 0.497952 on 1 procs for 902 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 = -389.359425431 -389.361484717 -389.361484717 Force two-norm initial, final = 0.439215 1.53534e-11 Force max component initial, final = 0.332778 9.38893e-12 Final line search alpha, max atom move = 1 9.38893e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 84.15 Neigh | 0.01422 | 0.01422 | 0.01422 | 0.0 | 2.86 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.04785 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1591456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591456 -389.28049 -389.28049 223.41682 117.6215 65.253362 487.37558 -389.28049 0 1591500 -389.28439 -389.28439 -10.557488 -15.76182 -6.6897973 -9.220847 -389.28439 0 1591600 -389.28446 -389.28446 -1.0685273 -0.055636958 -1.8329617 -1.3169833 -389.28446 0 1591700 -389.28447 -389.28447 0.056035091 0.056129682 0.031948939 0.080026653 -389.28447 0 1591800 -389.28447 -389.28447 0.016796527 0.046021074 0.00069038995 0.0036781162 -389.28447 0 1591900 -389.28447 -389.28447 0.0044600698 0.0046847086 0.0070703459 0.0016251548 -389.28447 0 1592000 -389.28447 -389.28447 -7.6381028e-06 -2.2421907e-05 -5.9411981e-06 5.4487965e-06 -389.28447 0 1592100 -389.28447 -389.28447 4.5496359e-07 4.7430077e-07 5.0154955e-07 3.8904043e-07 -389.28447 0 1592200 -389.28447 -389.28447 -9.0219923e-08 -4.8054345e-08 -1.1465716e-07 -1.0794826e-07 -389.28447 0 1592232 -389.28447 -389.28447 -2.6825458e-09 -2.5683951e-09 -3.2861318e-09 -2.1931103e-09 -389.28447 0 Loop time of 0.431429 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 = -389.280488544 -389.284466541 -389.284466541 Force two-norm initial, final = 0.648798 8.4293e-12 Force max component initial, final = 0.57884 3.90366e-12 Final line search alpha, max atom move = 1 3.90366e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35963 | 0.35963 | 0.35963 | 0.0 | 83.36 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 3.69 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 3.28 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.14 Other | | 0.04106 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1592232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592232 -389.18008 -389.18008 314.71687 156.6118 108.25734 679.28146 -389.18008 0 1592300 -389.18642 -389.18642 -1.2158811 -0.71698336 -2.4385342 -0.49212581 -389.18642 0 1592400 -389.18651 -389.18651 -1.54451 -2.8894257 -0.72804452 -1.0160596 -389.18651 0 1592500 -389.18651 -389.18651 -0.38603283 -1.0546394 -0.85821973 0.75476067 -389.18651 0 1592600 -389.18652 -389.18652 -0.20171389 -0.34633539 0.036456848 -0.29526314 -389.18652 0 1592700 -389.18652 -389.18652 0.018583478 0.034311366 0.04975041 -0.028311341 -389.18652 0 1592800 -389.18652 -389.18652 0.00093051148 0.00046158859 0.0013245549 0.001005391 -389.18652 0 1592824 -389.18652 -389.18652 -0.01103486 -0.012784874 -0.011044029 -0.0092756758 -389.18652 0 Loop time of 0.341518 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180082246 -389.186515538 -389.186515538 Force two-norm initial, final = 0.891179 2.29965e-05 Force max component initial, final = 0.806982 1.51973e-05 Final line search alpha, max atom move = 1 1.51973e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27616 | 0.27616 | 0.27616 | 0.0 | 80.86 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 6.17 Comm | 0.011679 | 0.011679 | 0.011679 | 0.0 | 3.42 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.12 Other | | 0.03213 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 72 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 : 1592824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592824 -389.0686 -389.0686 355.08098 161.5024 112.61802 791.12253 -389.0686 0 1592900 -389.07647 -389.07647 -0.33879227 0.96399964 2.9124627 -4.8928392 -389.07647 0 1593000 -389.07674 -389.07674 -0.09928335 -0.60658845 0.27511022 0.033628181 -389.07674 0 1593100 -389.07675 -389.07675 -1.0355435 -1.4237197 -1.7104322 0.027521315 -389.07675 0 1593200 -389.07675 -389.07675 -0.029525416 0.35223336 0.21460076 -0.65541037 -389.07675 0 1593300 -389.07675 -389.07675 0.0045096686 0.013717746 -0.0072436744 0.0070549342 -389.07675 0 1593400 -389.07675 -389.07675 -0.00065521196 -0.0010276055 -0.00056267169 -0.00037535866 -389.07675 0 1593500 -389.07675 -389.07675 -1.2661767e-07 -2.2453923e-07 2.9663252e-07 -4.519463e-07 -389.07675 0 1593600 -389.07675 -389.07675 -1.1449349e-09 -9.9504118e-08 1.526084e-08 8.0808473e-08 -389.07675 0 1593690 -389.07675 -389.07675 -3.4082684e-09 -7.5331897e-09 -1.0105444e-08 7.413829e-09 -389.07675 0 Loop time of 0.500339 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068595887 -389.076748981 -389.076748981 Force two-norm initial, final = 1.02269 2.16506e-11 Force max component initial, final = 0.940243 1.20161e-11 Final line search alpha, max atom move = 1 1.20161e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40238 | 0.40238 | 0.40238 | 0.0 | 80.42 Neigh | 0.033316 | 0.033316 | 0.033316 | 0.0 | 6.66 Comm | 0.017201 | 0.017201 | 0.017201 | 0.0 | 3.44 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.04671 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 114 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 : 1593690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593690 -388.95606 -388.95606 392.25138 208.63355 119.24843 848.87217 -388.95606 0 1593700 -388.96323 -388.96323 -562.68662 -640.2328 -619.92859 -427.89845 -388.96323 0 1593800 -388.96568 -388.96568 -4.3442201 -6.7467972 -6.4185335 0.13267044 -388.96568 0 1593900 -388.96573 -388.96573 0.17640204 -0.26397352 0.040332654 0.75284697 -388.96573 0 1594000 -388.96573 -388.96573 0.080196306 0.4322751 -0.12989169 -0.061794491 -388.96573 0 1594100 -388.96573 -388.96573 0.0027995599 0.0012129866 0.00057709126 0.0066086017 -388.96573 0 1594200 -388.96573 -388.96573 0.0013143369 0.0020807196 -0.0021170956 0.0039793867 -388.96573 0 1594300 -388.96573 -388.96573 -2.4647085e-05 6.7320374e-05 -4.2093823e-05 -9.9167806e-05 -388.96573 0 1594400 -388.96573 -388.96573 -2.128811e-08 2.9832196e-08 2.8917566e-09 -9.6588283e-08 -388.96573 0 1594500 -388.96573 -388.96573 -1.0759494e-08 -7.729293e-09 9.0159033e-09 -3.3565093e-08 -388.96573 0 1594537 -388.96573 -388.96573 4.3686509e-10 1.2414668e-09 -1.46157e-09 1.5306985e-09 -388.96573 0 Loop time of 0.489691 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956060376 -388.965734029 -388.965734029 Force two-norm initial, final = 1.09932 4.6225e-12 Force max component initial, final = 1.0094 1.81994e-12 Final line search alpha, max atom move = 1 1.81994e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 80.55 Neigh | 0.031948 | 0.031948 | 0.031948 | 0.0 | 6.52 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 3.44 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.13 Other | | 0.04569 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 109 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 : 1594537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594537 -388.8563 -388.8563 427.51771 297.93935 120.34317 864.27062 -388.8563 0 1594600 -388.86757 -388.86757 35.8485 50.858209 19.670259 37.017033 -388.86757 0 1594700 -388.86801 -388.86801 -1.7509427 -2.1247032 -1.3031554 -1.8249694 -388.86801 0 1594800 -388.86806 -388.86806 -0.70853371 0.092962984 -1.1163762 -1.1021879 -388.86806 0 1594900 -388.86806 -388.86806 -0.0075330665 -0.0056568675 0.0027269214 -0.019669253 -388.86806 0 1595000 -388.86806 -388.86806 -0.0023067172 -0.0016323946 -0.0022028697 -0.0030848873 -388.86806 0 1595100 -388.86806 -388.86806 -4.360294e-05 -3.3094773e-05 -5.0984805e-05 -4.6729241e-05 -388.86806 0 1595200 -388.86806 -388.86806 -7.0722066e-06 -7.8278527e-06 -4.6379546e-07 -1.2924972e-05 -388.86806 0 1595300 -388.86806 -388.86806 -3.4785573e-08 -3.0374517e-08 -2.1963374e-08 -5.2018829e-08 -388.86806 0 1595400 -388.86806 -388.86806 -1.2388159e-08 -1.7464517e-08 -1.0274134e-08 -9.4258251e-09 -388.86806 0 1595417 -388.86806 -388.86806 2.7950088e-08 5.5435046e-08 1.1281076e-08 1.7134143e-08 -388.86806 0 Loop time of 0.507717 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.856297238 -388.868064742 -388.868064742 Force two-norm initial, final = 1.14037 7.42569e-11 Force max component initial, final = 1.02845 6.60308e-11 Final line search alpha, max atom move = 1 6.60308e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 80.43 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 6.81 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 3.39 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.04681 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595417 -388.7816 -388.7816 269.56375 187.51465 9.5873075 611.5893 -388.7816 0 1595500 -388.78808 -388.78808 29.884507 28.585384 32.016961 29.051177 -388.78808 0 1595600 -388.78822 -388.78822 -1.2234913 -0.96400425 -3.3406455 0.63417574 -388.78822 0 1595700 -388.78822 -388.78822 0.098389941 0.088679867 0.1802989 0.026191055 -388.78822 0 1595800 -388.78822 -388.78822 0.00014064415 0.37021722 0.079622985 -0.44941828 -388.78822 0 1595900 -388.78822 -388.78822 -0.011934697 -0.020674452 0.0064367455 -0.021566385 -388.78822 0 1596000 -388.78822 -388.78822 6.7433914e-06 -0.00059674806 0.0016951104 -0.0010781322 -388.78822 0 1596100 -388.78822 -388.78822 -8.4062133e-05 -9.3426192e-05 -6.5142526e-05 -9.361768e-05 -388.78822 0 1596150 -388.78822 -388.78822 1.0356359e-06 2.6872128e-05 -7.3421356e-05 4.9656135e-05 -388.78822 0 Loop time of 0.414295 on 1 procs for 733 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 = -388.781599402 -388.78822202 -388.78822202 Force two-norm initial, final = 0.799187 1.10659e-07 Force max component initial, final = 0.728509 8.75255e-08 Final line search alpha, max atom move = 1 8.75255e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33948 | 0.33948 | 0.33948 | 0.0 | 81.94 Neigh | 0.021585 | 0.021585 | 0.021585 | 0.0 | 5.21 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.03877 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 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 : 1596150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596150 -388.71777 -388.71777 235.83476 173.86004 18.933723 514.71053 -388.71777 0 1596200 -388.72314 -388.72314 -97.489173 -142.82915 -45.278484 -104.35989 -388.72314 0 1596300 -388.72351 -388.72351 3.8159831 5.7864526 5.3528859 0.30861078 -388.72351 0 1596400 -388.72352 -388.72352 -0.095771651 0.072654059 -0.21446959 -0.14549942 -388.72352 0 1596500 -388.72352 -388.72352 -0.22992975 -0.2304868 -0.24651565 -0.2127868 -388.72352 0 1596600 -388.72352 -388.72352 -0.0028393198 -0.0019874672 -0.01009899 0.0035684975 -388.72352 0 1596700 -388.72352 -388.72352 -0.0017811322 -0.014343464 -0.00016593821 0.0091660055 -388.72352 0 1596800 -388.72352 -388.72352 -0.0077904047 0.0042795251 -0.013898189 -0.01375255 -388.72352 0 1596900 -388.72352 -388.72352 0.00037521832 0.00041133904 0.00046492247 0.00024939345 -388.72352 0 1597000 -388.72352 -388.72352 3.8974494e-07 5.3641546e-07 5.1017528e-06 -4.4689334e-06 -388.72352 0 1597069 -388.72352 -388.72352 -9.4806372e-06 -8.1800662e-06 -1.0326301e-05 -9.9355446e-06 -388.72352 0 Loop time of 0.522173 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.717770806 -388.723517927 -388.723517927 Force two-norm initial, final = 0.679854 1.97317e-08 Force max component initial, final = 0.613498 1.23181e-08 Final line search alpha, max atom move = 1 1.23181e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41977 | 0.41977 | 0.41977 | 0.0 | 80.39 Neigh | 0.034736 | 0.034736 | 0.034736 | 0.0 | 6.65 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.14 Other | | 0.04885 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597069 -388.67043 -388.67043 199.79418 184.66119 14.732695 399.98864 -388.67043 0 1597100 -388.67444 -388.67444 23.440733 15.079995 48.265743 6.9764607 -388.67444 0 1597200 -388.67528 -388.67528 4.264605 4.2707928 4.4741406 4.0488815 -388.67528 0 1597300 -388.67532 -388.67532 -1.3509945 -0.60689861 -1.7873199 -1.658765 -388.67532 0 1597400 -388.67532 -388.67532 -0.35682012 -1.530675 0.35194657 0.10826811 -388.67532 0 1597500 -388.67532 -388.67532 -0.028323113 -0.016203802 -0.034270816 -0.03449472 -388.67532 0 1597600 -388.67532 -388.67532 -0.0023479877 -0.011689661 0.0073168987 -0.0026712006 -388.67532 0 1597700 -388.67532 -388.67532 0.00040418806 -0.0033771379 -0.0074243439 0.012014046 -388.67532 0 1597800 -388.67532 -388.67532 1.9777719e-06 -2.0922549e-05 -1.4797382e-05 4.1653246e-05 -388.67532 0 1597900 -388.67532 -388.67532 -2.3688083e-07 -2.4817259e-07 -2.5028963e-07 -2.1218027e-07 -388.67532 0 1598000 -388.67532 -388.67532 5.0727795e-10 -1.1486259e-09 2.0996365e-09 5.7082322e-10 -388.67532 0 1598100 -388.67532 -388.67532 -6.2281003e-09 -2.6688856e-09 -7.010001e-09 -9.0054144e-09 -388.67532 0 1598108 -388.67532 -388.67532 3.3001375e-10 6.1212993e-10 -4.8425064e-10 8.6216195e-10 -388.67532 0 Loop time of 0.580955 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67043244 -388.675320137 -388.675320137 Force two-norm initial, final = 0.551513 2.68791e-12 Force max component initial, final = 0.477065 1.02813e-12 Final line search alpha, max atom move = 1 1.02813e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47558 | 0.47558 | 0.47558 | 0.0 | 81.86 Neigh | 0.029802 | 0.029802 | 0.029802 | 0.0 | 5.13 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 3.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05495 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14248 Ave neighs/atom = 122.828 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598108 -388.64031 -388.64031 185.07655 274.09247 2.8536244 278.28357 -388.64031 0 1598200 -388.64372 -388.64372 54.711108 39.790644 78.862677 45.480003 -388.64372 0 1598300 -388.64384 -388.64384 1.266963 0.77250316 0.9458186 2.0825673 -388.64384 0 1598400 -388.64384 -388.64384 -1.1606899 -0.8450232 -1.6154129 -1.0216335 -388.64384 0 1598500 -388.64384 -388.64384 -0.15354263 -0.10247258 0.015874609 -0.37402991 -388.64384 0 1598600 -388.64384 -388.64384 0.0050239996 0.0038005645 0.0064748239 0.0047966104 -388.64384 0 1598700 -388.64384 -388.64384 6.6300831e-06 0.00016347314 -0.00013087587 -1.2707026e-05 -388.64384 0 1598729 -388.64384 -388.64384 -0.0005442062 -0.00069898498 -0.00052835317 -0.00040528044 -388.64384 0 Loop time of 0.358364 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 = -388.640311425 -388.643840817 -388.643840817 Force two-norm initial, final = 0.483195 1.15324e-06 Force max component initial, final = 0.33214 8.34577e-07 Final line search alpha, max atom move = 1 8.34577e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28379 | 0.28379 | 0.28379 | 0.0 | 79.19 Neigh | 0.028401 | 0.028401 | 0.028401 | 0.0 | 7.93 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 3.53 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.13 Other | | 0.03302 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14242 Ave neighs/atom = 122.776 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 : 1598729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598729 -388.62646 -388.62646 251.88608 390.93847 15.981516 348.73825 -388.62646 0 1598800 -388.62953 -388.62953 -19.553658 -12.566768 -20.594286 -25.499921 -388.62953 0 1598900 -388.62979 -388.62979 -0.24480136 -1.2619825 0.66768701 -0.1401086 -388.62979 0 1599000 -388.6298 -388.6298 -0.14969302 0.1640714 -0.61580036 0.0026498922 -388.6298 0 1599100 -388.6298 -388.6298 0.07016123 0.075077083 0.065401952 0.070004655 -388.6298 0 1599200 -388.6298 -388.6298 0.00028631046 0.0004034754 7.7237372e-05 0.00037821861 -388.6298 0 1599299 -388.6298 -388.6298 -1.3701436e-05 2.30775e-05 -1.7663441e-05 -4.6518367e-05 -388.6298 0 Loop time of 0.321349 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62646353 -388.629795629 -388.629795629 Force two-norm initial, final = 0.635739 6.82153e-08 Force max component initial, final = 0.466881 5.55574e-08 Final line search alpha, max atom move = 1 5.55574e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25998 | 0.25998 | 0.25998 | 0.0 | 80.90 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 5.92 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.49 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.12 Other | | 0.03068 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1599299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599299 -388.62502 -388.62502 99.844502 71.817402 1.0983542 226.61775 -388.62502 0 1599300 -388.62504 -388.62504 -66.156112 -82.963395 -119.4997 3.9947627 -388.62504 0 1599400 -388.62592 -388.62592 -0.45691423 -7.0284742 1.7809132 3.8768183 -388.62592 0 1599500 -388.62594 -388.62594 -0.52573942 -0.31046729 -0.66544233 -0.60130863 -388.62594 0 1599600 -388.62594 -388.62594 -0.40302013 -0.36503126 -0.47821979 -0.36580934 -388.62594 0 1599700 -388.62594 -388.62594 -0.0062815235 0.076479169 -0.3325261 0.23720236 -388.62594 0 1599800 -388.62594 -388.62594 0.11205373 0.099256423 0.033230613 0.20367414 -388.62594 0 1599900 -388.62594 -388.62594 0.020456361 -0.067895502 0.054750299 0.074514286 -388.62594 0 1600000 -388.62594 -388.62594 0.0014583027 -0.0045867226 0.067849636 -0.058888005 -388.62594 0 1600100 -388.62594 -388.62594 -0.001778799 0.0064434212 0.0012791955 -0.013059014 -388.62594 0 1600200 -388.62594 -388.62594 0.0001116771 -0.00015137829 -8.2403575e-05 0.00056881317 -388.62594 0 1600300 -388.62594 -388.62594 -8.4645708e-06 -3.4818222e-06 8.1007872e-07 -2.2721969e-05 -388.62594 0 1600400 -388.62594 -388.62594 -2.75073e-09 -2.6445197e-08 2.5096645e-08 -6.903639e-09 -388.62594 0 1600500 -388.62594 -388.62594 2.6060646e-08 8.1680091e-08 -1.2138186e-08 8.640033e-09 -388.62594 0 1600543 -388.62594 -388.62594 -7.3163906e-09 1.040786e-08 -1.3215399e-08 -1.9141633e-08 -388.62594 0 Loop time of 0.680054 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625020379 -388.625938016 -388.625938016 Force two-norm initial, final = 0.288156 3.14053e-11 Force max component initial, final = 0.270816 2.2872e-11 Final line search alpha, max atom move = 1 2.2872e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 83.58 Neigh | 0.021295 | 0.021295 | 0.021295 | 0.0 | 3.13 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 3.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.13 Other | | 0.06663 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14230 Ave neighs/atom = 122.672 Neighbor list builds = 74 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 : 1600543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600543 -388.62616 -388.62616 47.872561 11.492202 -1.6892234 133.8147 -388.62616 0 1600600 -388.62635 -388.62635 -3.707626 -3.1423919 -3.9738544 -4.0066317 -388.62635 0 1600700 -388.62637 -388.62637 -1.3357035 1.5074363 -6.3428106 0.82826389 -388.62637 0 1600800 -388.62637 -388.62637 -0.82675506 -1.0669497 -0.61632492 -0.79699055 -388.62637 0 1600900 -388.62637 -388.62637 -0.023421842 -0.032307846 -0.10938352 0.071425841 -388.62637 0 1601000 -388.62637 -388.62637 0.021608379 0.028277404 -0.0076904262 0.044238159 -388.62637 0 1601100 -388.62637 -388.62637 0.00056205087 0.00062483772 0.00072161201 0.00033970288 -388.62637 0 1601127 -388.62637 -388.62637 -0.000137805 -0.0010619891 0.00081647259 -0.00016789849 -388.62637 0 Loop time of 0.323914 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626164219 -388.626370898 -388.626370898 Force two-norm initial, final = 0.161229 1.6404e-06 Force max component initial, final = 0.159968 1.26984e-06 Final line search alpha, max atom move = 1 1.26984e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26226 | 0.26226 | 0.26226 | 0.0 | 80.97 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 5.65 Comm | 0.011376 | 0.011376 | 0.011376 | 0.0 | 3.51 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.14 Other | | 0.03148 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 1601127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601127 -388.62992 -388.62992 5.0429931 -43.495872 4.232936 54.391915 -388.62992 0 1601200 -388.63002 -388.63002 -0.24797622 -0.38155074 -0.33937816 -0.022999759 -388.63002 0 1601300 -388.63002 -388.63002 0.001165107 0.0023995076 0.014643241 -0.013547427 -388.63002 0 1601400 -388.63002 -388.63002 5.6822683e-05 6.1825755e-05 5.5593927e-05 5.3048367e-05 -388.63002 0 1601500 -388.63002 -388.63002 3.8953678e-09 -4.0064538e-08 4.0747248e-07 -3.5572183e-07 -388.63002 0 1601600 -388.63002 -388.63002 8.2873787e-09 3.1621884e-09 8.699226e-09 1.3000722e-08 -388.63002 0 Loop time of 0.248726 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 = -388.629922807 -388.630016359 -388.630016359 Force two-norm initial, final = 0.0893118 2.58977e-11 Force max component initial, final = 0.0650348 1.55437e-11 Final line search alpha, max atom move = 1 1.55437e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21196 | 0.21196 | 0.21196 | 0.0 | 85.22 Neigh | 0.0033362 | 0.0033362 | 0.0033362 | 0.0 | 1.34 Comm | 0.0080996 | 0.0080996 | 0.0080996 | 0.0 | 3.26 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.14 Other | | 0.02493 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 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 : 1601600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601600 -388.63961 -388.63961 -146.00258 -305.54166 11.836209 -144.3023 -388.63961 0 1601700 -388.64217 -388.64217 15.156433 -28.906968 -7.2221388 81.598405 -388.64217 0 1601800 -388.64317 -388.64317 -9.2213306 -3.2804742 -19.350872 -5.0326455 -388.64317 0 1601900 -388.64318 -388.64318 0.46341821 0.47650733 0.45135716 0.46239015 -388.64318 0 1602000 -388.64318 -388.64318 -0.29424764 -0.29013081 -0.29719702 -0.29541509 -388.64318 0 1602100 -388.64318 -388.64318 0.12874782 0.13846885 0.1334192 0.1143554 -388.64318 0 1602200 -388.64318 -388.64318 -0.004901671 0.060110853 -0.10267559 0.027859722 -388.64318 0 1602300 -388.64318 -388.64318 0.0041684237 0.0045676069 -0.0039571281 0.011894792 -388.64318 0 1602400 -388.64318 -388.64318 -1.8317712e-06 -1.5818497e-05 -7.5134838e-05 8.5458022e-05 -388.64318 0 1602500 -388.64318 -388.64318 1.2210716e-07 5.5698025e-06 -4.429928e-06 -7.7355304e-07 -388.64318 0 1602600 -388.64318 -388.64318 -1.5304866e-07 -2.6602559e-07 -3.6048944e-07 1.6736904e-07 -388.64318 0 1602700 -388.64318 -388.64318 -1.4556711e-09 -1.2142705e-09 -6.3099371e-09 3.1571941e-09 -388.64318 0 1602703 -388.64318 -388.64318 -1.0282984e-08 -1.0607041e-08 -5.551907e-09 -1.4690003e-08 -388.64318 0 Loop time of 0.620991 on 1 procs for 1103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639610294 -388.643184888 -388.643184888 Force two-norm initial, final = 0.413121 2.30244e-11 Force max component initial, final = 0.365314 1.75673e-11 Final line search alpha, max atom move = 1 1.75673e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49391 | 0.49391 | 0.49391 | 0.0 | 79.54 Neigh | 0.045508 | 0.045508 | 0.045508 | 0.0 | 7.33 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 3.52 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.13 Other | | 0.05877 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 164 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602703 -388.67321 -388.67321 -167.57065 -240.87478 -10.158719 -251.67845 -388.67321 0 1602800 -388.6777 -388.6777 10.276908 15.101107 7.031547 8.6980709 -388.6777 0 1602900 -388.67797 -388.67797 8.9572866 6.9670967 6.0868027 13.81796 -388.67797 0 1603000 -388.67797 -388.67797 -0.89228683 -0.84790575 -0.83663049 -0.99232425 -388.67797 0 1603100 -388.67798 -388.67798 -0.052970902 0.057419774 -0.10101255 -0.11531993 -388.67798 0 1603200 -388.67798 -388.67798 -0.057523362 -0.088340087 -0.055234639 -0.028995359 -388.67798 0 1603300 -388.67798 -388.67798 -0.03477154 -0.018636341 -0.034046619 -0.051631661 -388.67798 0 1603400 -388.67798 -388.67798 -0.045280025 -0.04985234 -0.075026773 -0.010960963 -388.67798 0 1603500 -388.67798 -388.67798 -0.00066003686 -0.001862337 -0.0018510799 0.0017333063 -388.67798 0 1603600 -388.67798 -388.67798 -6.6099572e-07 4.5193689e-06 3.3322208e-06 -9.8345768e-06 -388.67798 0 1603663 -388.67798 -388.67798 7.6373503e-09 1.1022637e-08 8.0033247e-09 3.886089e-09 -388.67798 0 Loop time of 0.532944 on 1 procs for 960 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 = -388.673207896 -388.677975452 -388.677975452 Force two-norm initial, final = 0.433384 8.21122e-11 Force max component initial, final = 0.300534 2.0306e-11 Final line search alpha, max atom move = 1 2.0306e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43241 | 0.43241 | 0.43241 | 0.0 | 81.14 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 5.68 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 3.45 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.05103 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14259 Ave neighs/atom = 122.922 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603663 -388.72611 -388.72611 -159.2455 -145.77132 -18.250676 -313.71451 -388.72611 0 1603700 -388.73029 -388.73029 -76.386167 -97.804049 -90.812351 -40.542103 -388.73029 0 1603800 -388.73092 -388.73092 -4.3017125 12.104954 -27.564947 2.5548557 -388.73092 0 1603900 -388.73093 -388.73093 -2.203876 -3.6722442 -0.0026534135 -2.9367304 -388.73093 0 1604000 -388.73093 -388.73093 -1.4344378 -2.2546415 -1.2315109 -0.81716111 -388.73093 0 1604100 -388.73093 -388.73093 -0.041597428 -0.1364819 0.0031259994 0.008563623 -388.73093 0 1604200 -388.73093 -388.73093 0.00058513002 0.0015067841 0.0018660137 -0.0016174078 -388.73093 0 1604300 -388.73093 -388.73093 -0.002945086 -0.0018448138 -0.0056279948 -0.0013624496 -388.73093 0 1604371 -388.73093 -388.73093 -6.393145e-06 -6.6241817e-06 -6.5842274e-06 -5.971026e-06 -388.73093 0 Loop time of 0.417817 on 1 procs for 708 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 = -388.72610947 -388.730927725 -388.730927725 Force two-norm initial, final = 0.439136 8.61564e-08 Force max component initial, final = 0.374291 2.07612e-08 Final line search alpha, max atom move = 0.5 1.03806e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32371 | 0.32371 | 0.32371 | 0.0 | 77.48 Neigh | 0.040548 | 0.040548 | 0.040548 | 0.0 | 9.70 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.65 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03773 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604371 -388.79503 -388.79503 -183.4222 -134.58108 -19.57575 -396.10976 -388.79503 0 1604400 -388.79942 -388.79942 -8.19402 -14.651204 -2.888943 -7.0419127 -388.79942 0 1604500 -388.80022 -388.80022 4.2340649 6.4888944 6.599506 -0.38620558 -388.80022 0 1604600 -388.80022 -388.80022 -0.18756923 -0.21060857 -1.144537 0.79243787 -388.80022 0 1604700 -388.80022 -388.80022 -0.32142953 -0.22708422 -0.44106053 -0.29614385 -388.80022 0 1604800 -388.80022 -388.80022 0.2292985 0.26812208 0.35077835 0.06899506 -388.80022 0 1604900 -388.80022 -388.80022 0.13008441 0.21207188 0.0027816852 0.17539967 -388.80022 0 1605000 -388.80022 -388.80022 0.031819227 0.006679355 0.024460996 0.064317329 -388.80022 0 1605100 -388.80022 -388.80022 0.035263602 -0.0087325977 0.10263314 0.011890262 -388.80022 0 1605200 -388.80022 -388.80022 -3.0858245e-05 0.00097650533 -0.0027014002 0.0016323202 -388.80022 0 1605300 -388.80022 -388.80022 8.1119643e-05 -0.00033041736 0.00020696301 0.00036681328 -388.80022 0 1605400 -388.80022 -388.80022 1.4538955e-05 1.4833683e-05 1.0343949e-05 1.8439232e-05 -388.80022 0 1605500 -388.80022 -388.80022 7.3633115e-08 4.9051178e-08 5.8847013e-08 1.1300115e-07 -388.80022 0 1605512 -388.80022 -388.80022 9.05953e-10 3.8914156e-08 -1.2338054e-08 -2.3858243e-08 -388.80022 0 Loop time of 0.616072 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795025196 -388.800221121 -388.800221121 Force two-norm initial, final = 0.531169 8.40043e-11 Force max component initial, final = 0.472288 4.63722e-11 Final line search alpha, max atom move = 1 4.63722e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52137 | 0.52137 | 0.52137 | 0.0 | 84.63 Neigh | 0.012988 | 0.012988 | 0.012988 | 0.0 | 2.11 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 3.27 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.06065 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1605512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605512 -388.87776 -388.87776 -250.55417 -190.59234 -71.139834 -489.93035 -388.87776 0 1605600 -388.8838 -388.8838 -1.3069772 -6.3206815 12.7312 -10.331451 -388.8838 0 1605700 -388.88391 -388.88391 -0.24521079 -0.24792585 -0.31748346 -0.17022305 -388.88391 0 1605800 -388.88391 -388.88391 0.12964279 -1.0938063 1.215443 0.26729166 -388.88391 0 1605900 -388.88391 -388.88391 -0.0038641511 -0.024860895 -0.0059069274 0.01917537 -388.88391 0 1606000 -388.88391 -388.88391 -0.0041310116 -0.00110913 -0.0047505361 -0.0065333689 -388.88391 0 1606100 -388.88391 -388.88391 3.7185335e-06 9.7925087e-05 -2.5100233e-07 -8.6518484e-05 -388.88391 0 1606200 -388.88391 -388.88391 1.7416917e-05 1.9205469e-05 1.568233e-05 1.736295e-05 -388.88391 0 1606300 -388.88391 -388.88391 4.6452647e-07 3.939794e-07 8.038238e-07 1.9577623e-07 -388.88391 0 1606313 -388.88391 -388.88391 -3.9641819e-08 3.4775113e-08 3.6760529e-08 -1.904611e-07 -388.88391 0 Loop time of 0.460419 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 = -388.877760432 -388.883909732 -388.883909732 Force two-norm initial, final = 0.668621 2.50318e-10 Force max component initial, final = 0.583813 2.26961e-10 Final line search alpha, max atom move = 1 2.26961e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36539 | 0.36539 | 0.36539 | 0.0 | 79.36 Neigh | 0.034935 | 0.034935 | 0.034935 | 0.0 | 7.59 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.53 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04317 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606313 -388.97455 -388.97455 -374.91539 -334.8596 -166.37216 -623.51441 -388.97455 0 1606400 -388.98398 -388.98398 29.355614 46.30979 37.423753 4.3332978 -388.98398 0 1606500 -388.9842 -388.9842 11.3619 8.1811599 17.515426 8.3891153 -388.9842 0 1606600 -388.98422 -388.98422 3.2974504 -3.4980843 8.4851417 4.9052937 -388.98422 0 1606700 -388.98423 -388.98423 -2.2532785 -1.8500232 -2.0406599 -2.8691525 -388.98423 0 1606800 -388.98423 -388.98423 1.5710121 1.5914068 0.92951919 2.1921103 -388.98423 0 1606900 -388.98423 -388.98423 0.05079744 -0.03555194 0.1452003 0.042743959 -388.98423 0 1607000 -388.98423 -388.98423 0.038829764 0.078112356 -0.00059231506 0.03896925 -388.98423 0 1607100 -388.98423 -388.98423 -0.00067766902 -0.00065371909 -0.00075473352 -0.00062455445 -388.98423 0 1607115 -388.98423 -388.98423 0.0026130984 0.0023385732 0.0029007028 0.002600019 -388.98423 0 Loop time of 0.483857 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974553435 -388.984234251 -388.984234251 Force two-norm initial, final = 0.905199 5.42399e-06 Force max component initial, final = 0.742547 3.45085e-06 Final line search alpha, max atom move = 1 3.45085e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36869 | 0.36869 | 0.36869 | 0.0 | 76.20 Neigh | 0.053279 | 0.053279 | 0.053279 | 0.0 | 11.01 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 3.65 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04356 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 184 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607115 -389.09089 -389.09089 -411.13585 -255.485 -117.72136 -860.2012 -389.09089 0 1607200 -389.10136 -389.10136 -44.783718 -65.298939 -25.747311 -43.304905 -389.10136 0 1607300 -389.10162 -389.10162 -5.2468809 -8.8905394 -2.8270931 -4.0230103 -389.10162 0 1607400 -389.10163 -389.10163 4.3031936 3.0677719 3.7835361 6.0582729 -389.10163 0 1607500 -389.10164 -389.10164 1.3793683 2.1681947 0.0082880177 1.9616222 -389.10164 0 1607600 -389.10164 -389.10164 1.0812501 0.12745932 1.9973327 1.1189582 -389.10164 0 1607700 -389.10164 -389.10164 0.31482427 0.51062969 0.45529663 -0.021453508 -389.10164 0 1607800 -389.10164 -389.10164 0.69010831 1.0455247 0.84675285 0.17804741 -389.10164 0 1607900 -389.10164 -389.10164 -0.040439802 -0.062637083 -0.043342008 -0.015340316 -389.10164 0 1607958 -389.10164 -389.10164 0.005552709 0.0018291401 -0.0079692631 0.02279825 -389.10164 0 Loop time of 0.474006 on 1 procs for 843 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 = -389.090891878 -389.101636995 -389.101636995 Force two-norm initial, final = 1.11683 2.90826e-05 Force max component initial, final = 1.02349 2.71318e-05 Final line search alpha, max atom move = 1 2.71318e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37924 | 0.37924 | 0.37924 | 0.0 | 80.01 Neigh | 0.031887 | 0.031887 | 0.031887 | 0.0 | 6.73 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.54 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04544 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 113 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 : 1607958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607958 -389.21256 -389.21256 -330.24969 -150.31671 -85.711916 -754.72045 -389.21256 0 1608000 -389.22058 -389.22058 -38.360782 -40.53441 -18.956055 -55.591882 -389.22058 0 1608100 -389.22086 -389.22086 -1.2314281 -1.8630888 -1.6300758 -0.20111972 -389.22086 0 1608200 -389.2209 -389.2209 0.19328139 0.52206104 0.15946387 -0.10168075 -389.2209 0 1608300 -389.2209 -389.2209 -0.13748391 -0.25766172 -0.061242364 -0.093547661 -389.2209 0 1608385 -389.2209 -389.2209 0.031149886 0.024853405 0.035425664 0.033170587 -389.2209 0 Loop time of 0.245394 on 1 procs for 427 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 = -389.212560516 -389.220898009 -389.220898009 Force two-norm initial, final = 0.965571 7.36786e-05 Force max component initial, final = 0.897312 4.20955e-05 Final line search alpha, max atom move = 1 4.20955e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19305 | 0.19305 | 0.19305 | 0.0 | 78.67 Neigh | 0.020113 | 0.020113 | 0.020113 | 0.0 | 8.20 Comm | 0.0087912 | 0.0087912 | 0.0087912 | 0.0 | 3.58 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.13 Other | | 0.02307 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 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 : 1608385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608385 -389.32391 -389.32391 -273.98329 -94.52846 -114.1943 -613.22711 -389.32391 0 1608400 -389.3292 -389.3292 166.3708 325.32067 162.24061 11.551111 -389.3292 0 1608500 -389.32999 -389.32999 -7.8990943 -7.3004218 -15.73784 -0.65902146 -389.32999 0 1608600 -389.33004 -389.33004 -1.2840439 -0.2212379 -2.1635762 -1.4673176 -389.33004 0 1608700 -389.33004 -389.33004 0.33538854 0.63494594 0.39437361 -0.023153942 -389.33004 0 1608800 -389.33004 -389.33004 0.0076785493 -0.054737647 0.021587137 0.056186158 -389.33004 0 1608900 -389.33004 -389.33004 -0.031035736 -0.037448856 -0.031294536 -0.024363816 -389.33004 0 1608921 -389.33004 -389.33004 -0.019390584 -0.012300053 -0.017452358 -0.02841934 -389.33004 0 Loop time of 0.314815 on 1 procs for 536 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 = -389.323905525 -389.33003655 -389.33003655 Force two-norm initial, final = 0.795929 4.33024e-05 Force max component initial, final = 0.728688 3.37749e-05 Final line search alpha, max atom move = 1 3.37749e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2431 | 0.2431 | 0.2431 | 0.0 | 77.22 Neigh | 0.031128 | 0.031128 | 0.031128 | 0.0 | 9.89 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 3.62 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.13 Other | | 0.0287 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608921 -389.41569 -389.41569 -188.47467 -38.587771 -75.71159 -451.12464 -389.41569 0 1609000 -389.41961 -389.41961 -16.4083 -31.788825 -9.3302418 -8.1058334 -389.41961 0 1609100 -389.41965 -389.41965 -1.8626627 -2.9672824 -3.3527325 0.73202667 -389.41965 0 1609200 -389.41965 -389.41965 -0.63168079 -0.40821587 -0.24714777 -1.2396787 -389.41965 0 1609300 -389.41965 -389.41965 -1.0204756 -1.0797448 -0.86076072 -1.1209211 -389.41965 0 1609400 -389.41965 -389.41965 0.037329153 0.034607708 0.036218417 0.041161334 -389.41965 0 1609500 -389.41965 -389.41965 0.0084859741 -0.0091476253 0.01365411 0.020951437 -389.41965 0 1609600 -389.41965 -389.41965 0.0033147128 0.0013402673 0.0016671543 0.0069367168 -389.41965 0 1609700 -389.41965 -389.41965 -5.9828961e-07 -4.7600033e-06 1.0275879e-06 1.9375466e-06 -389.41965 0 1609800 -389.41965 -389.41965 -2.9887554e-08 -8.2911642e-09 1.9625571e-07 -2.7762721e-07 -389.41965 0 1609900 -389.41965 -389.41965 2.4602725e-10 9.8101576e-10 -1.1229006e-09 8.7996662e-10 -389.41965 0 1609908 -389.41965 -389.41965 1.3734343e-09 1.5137355e-09 1.5293996e-09 1.0771679e-09 -389.41965 0 Loop time of 0.529026 on 1 procs for 987 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 = -389.415688586 -389.419654572 -389.419654572 Force two-norm initial, final = 0.586985 3.89146e-12 Force max component initial, final = 0.535841 1.81612e-12 Final line search alpha, max atom move = 1 1.81612e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44554 | 0.44554 | 0.44554 | 0.0 | 84.22 Neigh | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.49 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.30 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.14 Other | | 0.05199 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 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 : 1609908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609908 -389.48298 -389.48298 -147.83517 -39.79682 -130.75383 -272.95485 -389.48298 0 1610000 -389.48506 -389.48506 7.3619 -9.607318 2.6011889 29.091829 -389.48506 0 1610100 -389.48507 -389.48507 -0.076639682 -0.06904541 -0.085541968 -0.075331668 -389.48507 0 1610200 -389.48507 -389.48507 -0.022563166 -0.01448297 -0.049629348 -0.0035771784 -389.48507 0 1610300 -389.48507 -389.48507 4.2299941e-05 2.35793e-05 0.00013680892 -3.3488393e-05 -389.48507 0 1610383 -389.48507 -389.48507 -0.00018361761 -0.00018599099 -0.00019773611 -0.00016712573 -389.48507 0 Loop time of 0.261705 on 1 procs for 475 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 = -389.482984665 -389.485065736 -389.485065736 Force two-norm initial, final = 0.396617 3.80715e-07 Force max component initial, final = 0.324111 2.34764e-07 Final line search alpha, max atom move = 1 2.34764e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21392 | 0.21392 | 0.21392 | 0.0 | 81.74 Neigh | 0.013174 | 0.013174 | 0.013174 | 0.0 | 5.03 Comm | 0.0090158 | 0.0090158 | 0.0090158 | 0.0 | 3.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.14 Other | | 0.02519 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610383 -389.52022 -389.52022 -71.682783 49.463716 -59.871161 -204.6409 -389.52022 0 1610400 -389.52075 -389.52075 -2.6809601 -4.4674945 -5.7816698 2.206284 -389.52075 0 1610500 -389.52082 -389.52082 -0.26024678 -0.52625454 0.14197057 -0.39645638 -389.52082 0 1610600 -389.52082 -389.52082 0.27718 0.23813985 0.27262542 0.32077472 -389.52082 0 1610700 -389.52082 -389.52082 0.126338 0.06082977 0.20057188 0.11761235 -389.52082 0 1610800 -389.52082 -389.52082 0.005333337 0.0066687537 0.0018290551 0.007502202 -389.52082 0 1610900 -389.52082 -389.52082 4.3213687e-05 -0.0002342271 8.3040036e-05 0.00028082812 -389.52082 0 1611000 -389.52082 -389.52082 4.0636375e-06 -5.4352364e-07 4.9530096e-06 7.7814267e-06 -389.52082 0 1611100 -389.52082 -389.52082 1.187638e-07 -1.6390485e-06 -3.565271e-06 5.5606109e-06 -389.52082 0 1611200 -389.52082 -389.52082 -2.3284214e-09 -8.6062918e-10 2.1590204e-09 -8.2836553e-09 -389.52082 0 1611209 -389.52082 -389.52082 -1.6194325e-07 -1.4755503e-07 -1.9738511e-07 -1.4088959e-07 -389.52082 0 Loop time of 0.441261 on 1 procs for 826 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 = -389.520218616 -389.52081707 -389.52081707 Force two-norm initial, final = 0.271496 3.38285e-10 Force max component initial, final = 0.242934 2.34312e-10 Final line search alpha, max atom move = 1 2.34312e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37115 | 0.37115 | 0.37115 | 0.0 | 84.11 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 2.47 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.04395 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1611209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611209 -389.52171 -389.52171 58.146486 91.896318 14.784893 67.758246 -389.52171 0 1611300 -389.52185 -389.52185 1.3664398 1.4029489 0.9976631 1.6987073 -389.52185 0 1611400 -389.52185 -389.52185 0.23177746 0.31245517 0.37589357 0.0069836488 -389.52185 0 1611500 -389.52185 -389.52185 0.35017015 0.42501373 0.45841044 0.16708628 -389.52185 0 1611600 -389.52186 -389.52186 -0.035135348 0.052210834 -0.094377779 -0.0632391 -389.52186 0 1611700 -389.52186 -389.52186 -0.0023613294 -0.0032368508 -0.0017204786 -0.0021266589 -389.52186 0 1611764 -389.52186 -389.52186 -0.00017395721 -0.00016171262 -0.00018312187 -0.00017703713 -389.52186 0 Loop time of 0.288839 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 = -389.52171251 -389.521855034 -389.521855034 Force two-norm initial, final = 0.144143 3.58427e-07 Force max component initial, final = 0.109081 2.17386e-07 Final line search alpha, max atom move = 1 2.17386e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24873 | 0.24873 | 0.24873 | 0.0 | 86.11 Neigh | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.39 Comm | 0.0093443 | 0.0093443 | 0.0093443 | 0.0 | 3.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.14 Other | | 0.02918 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1611764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611764 -389.49226 -389.49226 68.928566 49.991238 36.267025 120.52743 -389.49226 0 1611800 -389.49294 -389.49294 1.3698392 1.8400512 1.093509 1.1759574 -389.49294 0 1611900 -389.49295 -389.49295 -1.0271252 -0.63066122 -1.4376545 -1.0130599 -389.49295 0 1612000 -389.49295 -389.49295 -1.4620807 -2.249113 -1.5620653 -0.57506377 -389.49295 0 1612100 -389.49295 -389.49295 -0.61831749 -0.85245574 -0.79986147 -0.20263525 -389.49295 0 1612200 -389.49295 -389.49295 -0.20049978 -0.25372519 -0.13988556 -0.20788859 -389.49295 0 1612300 -389.49295 -389.49295 -0.0010319643 -0.0008068904 -8.1492628e-06 -0.0022808533 -389.49295 0 1612392 -389.49295 -389.49295 -0.0023709126 -0.0032452891 -0.00149438 -0.0023730686 -389.49295 0 Loop time of 0.337357 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492260988 -389.492949201 -389.492949201 Force two-norm initial, final = 0.192418 5.17459e-06 Force max component initial, final = 0.143077 3.85283e-06 Final line search alpha, max atom move = 1 3.85283e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28375 | 0.28375 | 0.28375 | 0.0 | 84.11 Neigh | 0.0078802 | 0.0078802 | 0.0078802 | 0.0 | 2.34 Comm | 0.011315 | 0.011315 | 0.011315 | 0.0 | 3.35 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03389 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1612392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612392 -389.44033 -389.44033 117.41621 18.870461 72.1245 261.25367 -389.44033 0 1612400 -389.44147 -389.44147 39.458737 74.818168 43.642626 -0.084582239 -389.44147 0 1612500 -389.44182 -389.44182 2.2685766 2.2346564 2.3802711 2.1908024 -389.44182 0 1612600 -389.44182 -389.44182 -0.068624405 0.0086517419 0.13106942 -0.34559438 -389.44182 0 1612700 -389.44182 -389.44182 -0.075156168 0.058328487 -0.15364943 -0.13014756 -389.44182 0 1612800 -389.44182 -389.44182 -0.091160786 -0.10730774 -0.09901064 -0.067163978 -389.44182 0 1612900 -389.44182 -389.44182 -0.00013115737 -0.00048042385 -0.00093719794 0.0010241497 -389.44182 0 1613000 -389.44182 -389.44182 -2.2192277e-05 0.00034278651 -0.00018446402 -0.00022489932 -389.44182 0 1613100 -389.44182 -389.44182 -2.5739278e-06 -9.8978353e-06 -7.3651047e-06 9.5411564e-06 -389.44182 0 1613200 -389.44182 -389.44182 -2.0484492e-08 -2.1653822e-08 -1.6912311e-08 -2.2887344e-08 -389.44182 0 1613277 -389.44182 -389.44182 1.2973177e-09 3.7095565e-09 1.4018091e-10 4.2215561e-11 -389.44182 0 Loop time of 0.469191 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440326786 -389.441821062 -389.441821062 Force two-norm initial, final = 0.355187 9.98259e-12 Force max component initial, final = 0.31016 4.40507e-12 Final line search alpha, max atom move = 1 4.40507e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3938 | 0.3938 | 0.3938 | 0.0 | 83.93 Neigh | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.36 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 3.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.14 Other | | 0.04759 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1613277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613277 -389.37483 -389.37483 150.85836 -9.3062087 95.151872 366.72941 -389.37483 0 1613300 -389.37684 -389.37684 7.4589959 8.0960324 12.266216 2.0147398 -389.37684 0 1613400 -389.37701 -389.37701 3.8816018 9.2035406 -0.94115324 3.3824181 -389.37701 0 1613500 -389.37702 -389.37702 -1.6778767 -0.56932143 -3.4532962 -1.0110124 -389.37702 0 1613600 -389.37702 -389.37702 -1.1242664 -1.783934 -0.97198512 -0.61688 -389.37702 0 1613700 -389.37702 -389.37702 0.37171363 0.080157913 0.96495362 0.070029361 -389.37702 0 1613800 -389.37702 -389.37702 0.27173323 0.44562775 0.1619812 0.20759075 -389.37702 0 1613900 -389.37702 -389.37702 0.21696852 -0.0097875722 0.40483212 0.25586101 -389.37702 0 1614000 -389.37702 -389.37702 0.069735042 0.074588138 0.073659671 0.060957318 -389.37702 0 1614100 -389.37702 -389.37702 0.016444412 0.013399773 0.018334371 0.017599091 -389.37702 0 1614200 -389.37702 -389.37702 -2.9268891e-05 -0.0001162751 8.3892926e-06 2.0079136e-05 -389.37702 0 1614300 -389.37702 -389.37702 5.5660412e-07 4.1914564e-07 1.4948358e-06 -2.4416912e-07 -389.37702 0 1614400 -389.37702 -389.37702 3.1827328e-08 3.4296103e-08 -9.6526549e-08 1.5771243e-07 -389.37702 0 1614500 -389.37702 -389.37702 2.3927482e-08 3.208559e-08 2.3410016e-08 1.628684e-08 -389.37702 0 1614509 -389.37702 -389.37702 -9.3175493e-09 1.4559315e-08 1.5922384e-08 -5.8434347e-08 -389.37702 0 Loop time of 0.661879 on 1 procs for 1232 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374827568 -389.37701898 -389.37701898 Force two-norm initial, final = 0.482304 7.42127e-11 Force max component initial, final = 0.435453 6.93776e-11 Final line search alpha, max atom move = 1 6.93776e-11 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5507 | 0.5507 | 0.5507 | 0.0 | 83.20 Neigh | 0.020783 | 0.020783 | 0.020783 | 0.0 | 3.14 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 3.43 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.14 Other | | 0.06665 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1614509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614509 -389.30543 -389.30543 147.689 -36.604467 85.458328 394.21315 -389.30543 0 1614600 -389.30764 -389.30764 0.77565553 3.6865981 -1.7663883 0.40675674 -389.30764 0 1614700 -389.30767 -389.30767 -0.36900686 0.9412441 -1.0673268 -0.98093789 -389.30767 0 1614800 -389.30767 -389.30767 0.015550893 0.016064147 0.039191222 -0.0086026891 -389.30767 0 1614900 -389.30767 -389.30767 -0.00056394287 -0.008310563 0.0077147417 -0.0010960074 -389.30767 0 1614971 -389.30767 -389.30767 0.0082010328 0.014151626 0.0024549615 0.0079965114 -389.30767 0 Loop time of 0.25639 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305428759 -389.307672784 -389.307672784 Force two-norm initial, final = 0.510868 1.9558e-05 Force max component initial, final = 0.468189 1.6813e-05 Final line search alpha, max atom move = 1 1.6813e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20556 | 0.20556 | 0.20556 | 0.0 | 80.17 Neigh | 0.016886 | 0.016886 | 0.016886 | 0.0 | 6.59 Comm | 0.0090322 | 0.0090322 | 0.0090322 | 0.0 | 3.52 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.12 Other | | 0.02454 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1614971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614971 -389.37023 -389.37023 -87.129332 -12.13876 37.226722 -286.47596 -389.37023 0 1615000 -389.37155 -389.37155 -2.3856259 -13.453737 3.6826066 2.6142524 -389.37155 0 1615100 -389.37164 -389.37164 -2.7004999 -4.5855448 -2.8204558 -0.69549896 -389.37164 0 1615200 -389.37164 -389.37164 0.13713284 -0.067537245 0.37889872 0.10003705 -389.37164 0 1615300 -389.37164 -389.37164 0.064844394 0.055026333 0.072710155 0.066796695 -389.37164 0 1615400 -389.37164 -389.37164 -0.04488741 -0.062618261 -0.021330606 -0.050713363 -389.37164 0 1615500 -389.37164 -389.37164 -0.00059077935 0.0019836568 -0.0010687905 -0.0026872043 -389.37164 0 1615509 -389.37164 -389.37164 -0.00033076038 -0.00083234772 0.0034199475 -0.0035798809 -389.37164 0 Loop time of 0.295166 on 1 procs for 538 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 = -389.370230941 -389.371642591 -389.371642591 Force two-norm initial, final = 0.366725 5.98832e-06 Force max component initial, final = 0.34031 4.25329e-06 Final line search alpha, max atom move = 1 4.25329e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24004 | 0.24004 | 0.24004 | 0.0 | 81.32 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 5.02 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 3.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.13 Other | | 0.02955 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1615509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615509 -389.30921 -389.30921 80.014904 -103.04241 48.747722 294.3394 -389.30921 0 1615600 -389.31046 -389.31046 12.134012 18.283068 4.7745 13.344467 -389.31046 0 1615700 -389.31046 -389.31046 0.086863227 0.018199986 0.062295931 0.18009376 -389.31046 0 1615800 -389.31046 -389.31046 0.065219765 0.086392288 0.25947429 -0.15020729 -389.31046 0 1615900 -389.31046 -389.31046 0.010465409 0.0042364804 0.009520249 0.017639498 -389.31046 0 1615965 -389.31046 -389.31046 0.0082438931 0.011641442 -0.0016169768 0.014707214 -389.31046 0 Loop time of 0.254542 on 1 procs for 456 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 = -389.309209504 -389.310462564 -389.310462564 Force two-norm initial, final = 0.395685 2.28353e-05 Force max component initial, final = 0.349596 1.74653e-05 Final line search alpha, max atom move = 1 1.74653e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20365 | 0.20365 | 0.20365 | 0.0 | 80.01 Neigh | 0.016511 | 0.016511 | 0.016511 | 0.0 | 6.49 Comm | 0.0091293 | 0.0091293 | 0.0091293 | 0.0 | 3.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.13 Other | | 0.02487 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1615965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615965 -389.25498 -389.25498 81.13026 -70.846906 47.439897 266.79779 -389.25498 0 1616000 -389.25586 -389.25586 -8.2829028 2.6703771 4.3748832 -31.893969 -389.25586 0 1616100 -389.25593 -389.25593 -0.32305371 -0.81190294 -0.095366872 -0.061891311 -389.25593 0 1616200 -389.25593 -389.25593 -0.10018943 -0.20491931 -0.37116871 0.27551974 -389.25593 0 1616300 -389.25593 -389.25593 -0.1151225 0.034544004 -0.28274451 -0.097166992 -389.25593 0 1616400 -389.25593 -389.25593 -0.0081385045 -0.013181912 0.060889097 -0.072122699 -389.25593 0 1616500 -389.25593 -389.25593 7.3224957e-06 -2.7654507e-05 -3.6761414e-05 8.6383408e-05 -389.25593 0 1616600 -389.25593 -389.25593 -5.7950682e-06 -3.8487738e-06 -1.2948868e-05 -5.8756277e-07 -389.25593 0 1616652 -389.25593 -389.25593 2.8543517e-07 -1.1630805e-09 2.2886217e-07 6.2860642e-07 -389.25593 0 Loop time of 0.37329 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254978564 -389.255931511 -389.255931511 Force two-norm initial, final = 0.350031 4.62381e-09 Force max component initial, final = 0.316926 1.18904e-09 Final line search alpha, max atom move = 1 1.18904e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3068 | 0.3068 | 0.3068 | 0.0 | 82.19 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 4.06 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.48 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.14 Other | | 0.03776 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1616652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616652 -389.21178 -389.21178 121.95575 51.233766 46.28854 268.34493 -389.21178 0 1616700 -389.21262 -389.21262 10.500376 35.91782 -2.7732754 -1.6434174 -389.21262 0 1616800 -389.21264 -389.21264 -3.5772646 -9.501639 -1.3325428 0.10238799 -389.21264 0 1616900 -389.21264 -389.21264 -0.58177494 0.028723926 -1.0253452 -0.74870356 -389.21264 0 1617000 -389.21264 -389.21264 -0.49789323 0.22996988 -0.67775459 -1.045895 -389.21264 0 1617100 -389.21264 -389.21264 -0.062928101 -0.35908818 0.10341818 0.066885693 -389.21264 0 1617200 -389.21264 -389.21264 -0.0054986959 0.24799794 -0.16842691 -0.096067127 -389.21264 0 1617300 -389.21264 -389.21264 0.00087082919 -0.10987139 0.081514122 0.030969753 -389.21264 0 1617400 -389.21264 -389.21264 -0.041423132 -0.039355031 -0.092280365 0.007366 -389.21264 0 1617500 -389.21264 -389.21264 1.3540005e-05 0.00013516509 -0.00024826727 0.00015372219 -389.21264 0 1617550 -389.21264 -389.21264 -1.6159501e-06 -4.2067764e-05 0.00011387248 -7.6652569e-05 -389.21264 0 Loop time of 0.484507 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211784394 -389.212644724 -389.212644724 Force two-norm initial, final = 0.344169 1.71626e-07 Force max component initial, final = 0.318807 1.35323e-07 Final line search alpha, max atom move = 1 1.35323e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40014 | 0.40014 | 0.40014 | 0.0 | 82.59 Neigh | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.66 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 3.48 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.04905 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1617550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617550 -389.18015 -389.18015 59.668903 -28.589355 8.9859115 198.61015 -389.18015 0 1617600 -389.18057 -389.18057 -2.417471 -9.9648649 7.252372 -4.5399201 -389.18057 0 1617700 -389.18058 -389.18058 0.15346956 0.17506941 0.17217248 0.11316679 -389.18058 0 1617800 -389.18058 -389.18058 -0.020548312 -0.01226408 -0.042717993 -0.0066628609 -389.18058 0 1617900 -389.18058 -389.18058 -0.023823025 -0.034918047 -0.0058265026 -0.030724527 -389.18058 0 1618000 -389.18058 -389.18058 -5.2782262e-07 -9.018289e-05 -8.6950019e-06 9.7294424e-05 -389.18058 0 1618077 -389.18058 -389.18058 8.5919107e-07 8.5480817e-07 9.6603409e-07 7.5673094e-07 -389.18058 0 Loop time of 0.290641 on 1 procs for 527 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 = -389.180152534 -389.180582829 -389.180582829 Force two-norm initial, final = 0.248596 1.80205e-09 Force max component initial, final = 0.236002 1.14809e-09 Final line search alpha, max atom move = 1 1.14809e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23554 | 0.23554 | 0.23554 | 0.0 | 81.04 Neigh | 0.015489 | 0.015489 | 0.015489 | 0.0 | 5.33 Comm | 0.010228 | 0.010228 | 0.010228 | 0.0 | 3.52 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.13 Other | | 0.02894 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14406 ave 14406 max 14406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14406 Ave neighs/atom = 124.19 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618077 -389.1583 -389.1583 111.63055 121.99917 14.220707 198.67177 -389.1583 0 1618100 -389.15861 -389.15861 12.39194 18.888396 5.4270205 12.860403 -389.15861 0 1618200 -389.15867 -389.15867 -0.1234615 -0.15113754 -0.24048466 0.021237688 -389.15867 0 1618300 -389.15867 -389.15867 -0.037576296 -0.085025382 0.20610379 -0.2338073 -389.15867 0 1618400 -389.15867 -389.15867 -0.02808413 0.0028121776 -0.03921676 -0.047847808 -389.15867 0 1618428 -389.15867 -389.15867 -0.0014682906 -0.0013186628 -9.710331e-05 -0.0029891058 -389.15867 0 Loop time of 0.201175 on 1 procs for 351 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 = -389.158297303 -389.158668374 -389.158668374 Force two-norm initial, final = 0.283666 4.98715e-06 Force max component initial, final = 0.236097 3.5522e-06 Final line search alpha, max atom move = 1 3.5522e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15742 | 0.15742 | 0.15742 | 0.0 | 78.25 Neigh | 0.016561 | 0.016561 | 0.016561 | 0.0 | 8.23 Comm | 0.0073783 | 0.0073783 | 0.0073783 | 0.0 | 3.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.13 Other | | 0.01952 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1618428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618428 -389.14773 -389.14773 78.166791 74.253903 8.4409649 151.80551 -389.14773 0 1618500 -389.14788 -389.14788 -1.1987956 -1.5072421 -1.0874888 -1.0016558 -389.14788 0 1618600 -389.14788 -389.14788 -0.027708987 -0.47183686 -0.21371373 0.60242363 -389.14788 0 1618700 -389.14788 -389.14788 -0.024904012 -0.019223275 -0.027959754 -0.027529006 -389.14788 0 1618800 -389.14788 -389.14788 -8.976598e-05 0.0076312778 -0.00049511932 -0.0074054564 -389.14788 0 1618844 -389.14788 -389.14788 0.0074566744 -0.0060752653 0.036795203 -0.0083499143 -389.14788 0 Loop time of 0.237036 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147731396 -389.147882464 -389.147882464 Force two-norm initial, final = 0.203144 4.614e-05 Force max component initial, final = 0.180431 4.37421e-05 Final line search alpha, max atom move = 1 4.37421e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19184 | 0.19184 | 0.19184 | 0.0 | 80.93 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 5.65 Comm | 0.0083122 | 0.0083122 | 0.0083122 | 0.0 | 3.51 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.13 Other | | 0.02312 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1618844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618844 -389.14475 -389.14475 -17.168276 -106.36176 -20.89968 75.756613 -389.14475 0 1618900 -389.1448 -389.1448 0.56588419 0.60882745 0.60943366 0.47939145 -389.1448 0 1619000 -389.1448 -389.1448 0.022643857 -0.022940826 0.095105223 -0.0042328273 -389.1448 0 1619100 -389.1448 -389.1448 0.2116669 0.46048352 -0.016480518 0.19099771 -389.1448 0 1619200 -389.1448 -389.1448 0.21036038 0.21292678 0.13901457 0.2791398 -389.1448 0 1619300 -389.1448 -389.1448 0.00055191369 -0.0032724299 -0.0026663773 0.0075945483 -389.1448 0 1619334 -389.1448 -389.1448 0.000746754 0.0019407726 -0.0022072515 0.0025067408 -389.1448 0 Loop time of 0.266489 on 1 procs for 490 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 = -389.144750483 -389.144804472 -389.144804472 Force two-norm initial, final = 0.158388 4.76617e-06 Force max component initial, final = 0.126432 2.97932e-06 Final line search alpha, max atom move = 1 2.97932e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22575 | 0.22575 | 0.22575 | 0.0 | 84.71 Neigh | 0.0041366 | 0.0041366 | 0.0041366 | 0.0 | 1.55 Comm | 0.0088904 | 0.0088904 | 0.0088904 | 0.0 | 3.34 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.13 Other | | 0.0273 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1619334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619334 -389.15322 -389.15322 -13.231524 -83.487603 -12.347709 56.140739 -389.15322 0 1619400 -389.15332 -389.15332 -6.1668192 -10.451785 -5.6672596 -2.3814135 -389.15332 0 1619500 -389.15332 -389.15332 -0.46003307 -0.13132383 -0.61954435 -0.62923104 -389.15332 0 1619600 -389.15332 -389.15332 -0.29723117 0.16806787 -0.32492021 -0.73484116 -389.15332 0 1619700 -389.15332 -389.15332 0.22972143 -0.54717773 0.94720548 0.28913655 -389.15332 0 1619800 -389.15332 -389.15332 -0.0063154287 -0.02401244 0.018809833 -0.013743679 -389.15332 0 1619900 -389.15332 -389.15332 0.0055160914 0.020152652 -0.0062355791 0.002631201 -389.15332 0 1619928 -389.15332 -389.15332 0.0035429948 0.0039631599 0.0024889687 0.0041768559 -389.15332 0 Loop time of 0.327315 on 1 procs for 594 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 = -389.153220722 -389.153324474 -389.153324474 Force two-norm initial, final = 0.126907 8.53592e-06 Force max component initial, final = 0.0992404 4.96436e-06 Final line search alpha, max atom move = 1 4.96436e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27575 | 0.27575 | 0.27575 | 0.0 | 84.25 Neigh | 0.0075271 | 0.0075271 | 0.0075271 | 0.0 | 2.30 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 3.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.14 Other | | 0.03262 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 1619928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619928 -389.1719 -389.1719 30.482835 34.039619 -7.1171386 64.526025 -389.1719 0 1620000 -389.17204 -389.17204 -0.45709456 3.534478 -5.1426464 0.23688471 -389.17204 0 1620100 -389.17204 -389.17204 0.014688796 -0.010185292 0.0043412982 0.049910381 -389.17204 0 1620200 -389.17204 -389.17204 0.0082749129 0.0079154061 0.01017267 0.0067366624 -389.17204 0 1620268 -389.17204 -389.17204 0.0016289726 -0.0042125873 0.0093911744 -0.00029166935 -389.17204 0 Loop time of 0.188035 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171897189 -389.172042598 -389.172042598 Force two-norm initial, final = 0.100065 1.22657e-05 Force max component initial, final = 0.0767003 1.11639e-05 Final line search alpha, max atom move = 1 1.11639e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15709 | 0.15709 | 0.15709 | 0.0 | 83.54 Neigh | 0.005796 | 0.005796 | 0.005796 | 0.0 | 3.08 Comm | 0.0062795 | 0.0062795 | 0.0062795 | 0.0 | 3.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.14 Other | | 0.01858 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1620268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620268 -389.2027 -389.2027 -1.408387 -14.848495 -28.193689 38.817023 -389.2027 0 1620300 -389.20296 -389.20296 -2.7743193 -2.5736749 -2.0937579 -3.6555252 -389.20296 0 1620400 -389.20297 -389.20297 0.58727201 0.17572419 0.8976558 0.68843603 -389.20297 0 1620500 -389.20297 -389.20297 0.24789577 -0.19297426 0.52414084 0.41252072 -389.20297 0 1620600 -389.20297 -389.20297 0.26863595 0.38279272 -0.073201038 0.49631615 -389.20297 0 1620700 -389.20297 -389.20297 0.0010149667 0.001291389 -0.0013496443 0.0031031553 -389.20297 0 1620800 -389.20297 -389.20297 0.00021263243 0.00041127952 -0.00029284748 0.00051946526 -389.20297 0 1620900 -389.20297 -389.20297 6.1951295e-05 6.7946789e-05 5.2871874e-05 6.5035222e-05 -389.20297 0 1621000 -389.20297 -389.20297 -3.9875537e-07 -3.2575775e-06 1.749741e-06 3.1157041e-07 -389.20297 0 1621076 -389.20297 -389.20297 1.303115e-08 -1.0080214e-07 9.0380782e-08 4.951481e-08 -389.20297 0 Loop time of 0.433511 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202702104 -389.202966587 -389.202966587 Force two-norm initial, final = 0.0901267 1.72559e-10 Force max component initial, final = 0.0461426 1.19831e-10 Final line search alpha, max atom move = 1 1.19831e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37137 | 0.37137 | 0.37137 | 0.0 | 85.67 Neigh | 0.0034356 | 0.0034356 | 0.0034356 | 0.0 | 0.79 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 3.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.14 Other | | 0.04385 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1621076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621076 -389.24464 -389.24464 -5.7576458 52.085093 -32.749763 -36.608267 -389.24464 0 1621100 -389.24502 -389.24502 1.5900081 1.5947235 1.6120088 1.563292 -389.24502 0 1621200 -389.24502 -389.24502 0.014858918 -0.1151062 0.03934965 0.1203333 -389.24502 0 1621300 -389.24502 -389.24502 0.0080073135 0.087681466 -0.020508577 -0.043150948 -389.24502 0 1621400 -389.24502 -389.24502 0.10912019 0.10107157 0.12947659 0.096812417 -389.24502 0 1621500 -389.24502 -389.24502 0.0019390247 0.0020974587 -0.00044946948 0.004169085 -389.24502 0 1621600 -389.24502 -389.24502 0.0083794259 0.010039767 0.0065769244 0.0085215858 -389.24502 0 1621700 -389.24502 -389.24502 0.00076531285 0.0010605588 0.00057320287 0.00066217685 -389.24502 0 1621800 -389.24502 -389.24502 -1.3275769e-06 -5.942541e-05 8.3765469e-05 -2.8322791e-05 -389.24502 0 1621900 -389.24502 -389.24502 -4.9205314e-07 -5.6185991e-07 -4.5214917e-07 -4.6215033e-07 -389.24502 0 1622000 -389.24502 -389.24502 2.1054294e-09 -9.3659873e-09 -4.7406796e-09 2.0422955e-08 -389.24502 0 1622088 -389.24502 -389.24502 -7.0751724e-09 -5.4044983e-09 -5.8615301e-09 -9.9594887e-09 -389.24502 0 Loop time of 0.544098 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244640539 -389.245022966 -389.245022966 Force two-norm initial, final = 0.116125 1.63883e-11 Force max component initial, final = 0.0619142 1.1839e-11 Final line search alpha, max atom move = 1 1.1839e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46591 | 0.46591 | 0.46591 | 0.0 | 85.63 Neigh | 0.0045738 | 0.0045738 | 0.0045738 | 0.0 | 0.84 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.13 Other | | 0.05518 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1622088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622088 -389.29103 -389.29103 -65.697862 38.521292 -52.598835 -183.01604 -389.29103 0 1622100 -389.29173 -389.29173 -6.0073552 -2.5293587 6.5955204 -22.088227 -389.29173 0 1622200 -389.2918 -389.2918 -0.8044133 2.9209749 -3.6478453 -1.6863695 -389.2918 0 1622300 -389.29181 -389.29181 0.80126403 0.96996981 0.79576568 0.63805659 -389.29181 0 1622400 -389.29181 -389.29181 0.00057692242 -0.0071881732 0.046012305 -0.037093364 -389.29181 0 1622500 -389.29181 -389.29181 0.00019791893 -0.0016972615 0.0010833927 0.0012076256 -389.29181 0 1622552 -389.29181 -389.29181 -3.3504216e-06 -0.00030018235 8.2735093e-05 0.00020739599 -389.29181 0 Loop time of 0.256715 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291030078 -389.291806573 -389.291806573 Force two-norm initial, final = 0.250914 1.58121e-06 Force max component initial, final = 0.21755 4.22403e-07 Final line search alpha, max atom move = 1 4.22403e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21375 | 0.21375 | 0.21375 | 0.0 | 83.26 Neigh | 0.008626 | 0.008626 | 0.008626 | 0.0 | 3.36 Comm | 0.0086691 | 0.0086691 | 0.0086691 | 0.0 | 3.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.13 Other | | 0.02527 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1622552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622552 -389.33729 -389.33729 -160.08654 -50.006473 -69.22792 -361.02523 -389.33729 0 1622600 -389.33901 -389.33901 7.0761646 8.1529445 6.2326939 6.8428555 -389.33901 0 1622700 -389.33916 -389.33916 -1.0896226 0.75125974 0.23884712 -4.2589746 -389.33916 0 1622800 -389.33917 -389.33917 0.036649916 -0.35733518 0.49492046 -0.027635535 -389.33917 0 1622900 -389.33917 -389.33917 0.015740398 -0.043490732 0.037318574 0.053393354 -389.33917 0 1623000 -389.33917 -389.33917 -0.0027841964 -0.033468536 0.0055855151 0.019530432 -389.33917 0 1623100 -389.33917 -389.33917 0.0021486319 -0.000464076 0.0020818151 0.0048281566 -389.33917 0 1623200 -389.33917 -389.33917 0.00025905767 0.00019729719 0.00020583267 0.00037404316 -389.33917 0 1623300 -389.33917 -389.33917 -2.071594e-06 1.9456005e-05 -2.5868555e-05 1.9776756e-07 -389.33917 0 1623315 -389.33917 -389.33917 1.5268286e-07 3.4478202e-08 2.7044566e-07 1.5312473e-07 -389.33917 0 Loop time of 0.427099 on 1 procs for 763 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 = -389.337293591 -389.339169082 -389.339169082 Force two-norm initial, final = 0.45737 4.29321e-09 Force max component initial, final = 0.429107 9.7898e-10 Final line search alpha, max atom move = 1 9.7898e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35202 | 0.35202 | 0.35202 | 0.0 | 82.42 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 4.06 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 3.44 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.13 Other | | 0.04242 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1623315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623315 -389.38313 -389.38313 -173.02105 -66.166427 -72.530139 -380.3666 -389.38313 0 1623400 -389.38499 -389.38499 -0.99739954 -0.0028213321 -1.9831631 -1.0062142 -389.38499 0 1623500 -389.38501 -389.38501 0.32571559 -0.16487848 -0.59498868 1.7370139 -389.38501 0 1623600 -389.38501 -389.38501 -0.071715518 -0.28599634 -0.087877224 0.15872701 -389.38501 0 1623700 -389.38501 -389.38501 0.0026179107 -0.042951784 0.038194439 0.012611078 -389.38501 0 1623800 -389.38501 -389.38501 -0.010596138 -0.0073656819 -0.013100093 -0.01132264 -389.38501 0 1623900 -389.38501 -389.38501 0.0001938523 0.001436106 -0.0019552677 0.0011007185 -389.38501 0 1624000 -389.38501 -389.38501 4.9226283e-06 7.4539358e-05 1.6142178e-05 -7.5913652e-05 -389.38501 0 1624100 -389.38501 -389.38501 1.4195468e-08 -5.8169907e-07 1.3475618e-07 4.895293e-07 -389.38501 0 1624183 -389.38501 -389.38501 6.0226995e-09 7.9495624e-09 5.2693389e-09 4.8491972e-09 -389.38501 0 Loop time of 0.49531 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383127051 -389.385012403 -389.385012403 Force two-norm initial, final = 0.482299 1.47379e-11 Force max component initial, final = 0.451963 9.44258e-12 Final line search alpha, max atom move = 1 9.44258e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 82.44 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 4.18 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 3.41 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.14 Other | | 0.04861 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 70 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 : 1624183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624183 -389.41933 -389.41933 -113.12073 -50.503401 -62.536031 -226.32277 -389.41933 0 1624200 -389.4201 -389.4201 -3.5116881 -0.96501313 2.534749 -12.1048 -389.4201 0 1624300 -389.42022 -389.42022 1.3527158 0.68490504 2.1607687 1.2124736 -389.42022 0 1624400 -389.42022 -389.42022 0.28572845 -0.84641276 1.3575084 0.34608966 -389.42022 0 1624500 -389.42022 -389.42022 0.1822809 0.14471632 0.18748117 0.21464521 -389.42022 0 1624600 -389.42022 -389.42022 -0.10653037 -0.093439075 -0.11547414 -0.1106779 -389.42022 0 1624642 -389.42022 -389.42022 0.0097413269 0.010567397 0.013382868 0.0052737153 -389.42022 0 Loop time of 0.259812 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419328515 -389.420222068 -389.420222068 Force two-norm initial, final = 0.299607 2.24619e-05 Force max component initial, final = 0.268845 1.58942e-05 Final line search alpha, max atom move = 1 1.58942e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21448 | 0.21448 | 0.21448 | 0.0 | 82.55 Neigh | 0.010584 | 0.010584 | 0.010584 | 0.0 | 4.07 Comm | 0.0087991 | 0.0087991 | 0.0087991 | 0.0 | 3.39 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.13 Other | | 0.02554 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1624642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624642 -389.43632 -389.43632 -36.496594 -38.609369 -26.351327 -44.529085 -389.43632 0 1624700 -389.43647 -389.43647 8.6747316 0.32114681 16.868568 8.8344795 -389.43647 0 1624800 -389.43647 -389.43647 0.2401766 0.0016849122 0.46461909 0.2542258 -389.43647 0 1624900 -389.43647 -389.43647 0.37045478 0.63493451 0.076816847 0.39961298 -389.43647 0 1625000 -389.43647 -389.43647 -0.028662939 -0.20779951 0.026413876 0.095396817 -389.43647 0 1625100 -389.43647 -389.43647 0.020431032 0.041730112 0.0050315023 0.014531483 -389.43647 0 1625106 -389.43647 -389.43647 0.0016104324 0.0010236641 0.0016179379 0.0021896951 -389.43647 0 Loop time of 0.257435 on 1 procs for 464 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 = -389.436318344 -389.436468359 -389.436468359 Force two-norm initial, final = 0.0872158 5.5933e-06 Force max component initial, final = 0.0528858 2.60061e-06 Final line search alpha, max atom move = 1 2.60061e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21635 | 0.21635 | 0.21635 | 0.0 | 84.04 Neigh | 0.0069151 | 0.0069151 | 0.0069151 | 0.0 | 2.69 Comm | 0.0084963 | 0.0084963 | 0.0084963 | 0.0 | 3.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.12 Other | | 0.0253 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1625106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625106 -389.43057 -389.43057 -62.431769 -82.068588 -16.67974 -88.546978 -389.43057 0 1625200 -389.43062 -389.43062 -0.4303083 -0.79966799 -0.23106334 -0.26019358 -389.43062 0 1625300 -389.43062 -389.43062 0.12609348 0.017729506 0.15382436 0.20672657 -389.43062 0 1625400 -389.43062 -389.43062 0.01993155 0.0023091934 0.034991016 0.02249444 -389.43062 0 1625500 -389.43062 -389.43062 -0.0004315982 -0.00030507853 -0.00036380139 -0.00062591467 -389.43062 0 1625600 -389.43062 -389.43062 -2.1938921e-05 -4.1477196e-05 -8.9670872e-05 6.5331306e-05 -389.43062 0 1625700 -389.43062 -389.43062 4.8715095e-08 4.3565772e-08 -1.1038432e-09 1.0368336e-07 -389.43062 0 1625791 -389.43062 -389.43062 5.8860944e-10 5.2554182e-09 2.6461991e-09 -6.1357891e-09 -389.43062 0 Loop time of 0.376777 on 1 procs for 685 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 = -389.430572923 -389.430617419 -389.430617419 Force two-norm initial, final = 0.145134 1.81029e-11 Force max component initial, final = 0.105156 7.2866e-12 Final line search alpha, max atom move = 1 7.2866e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31956 | 0.31956 | 0.31956 | 0.0 | 84.81 Neigh | 0.006902 | 0.006902 | 0.006902 | 0.0 | 1.83 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.25 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.03751 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1625791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625791 -389.39639 -389.39639 -1.0987104 -36.575352 24.406312 8.8729082 -389.39639 0 1625800 -389.39684 -389.39684 -8.8996958 -8.3736387 -11.404783 -6.9206654 -389.39684 0 1625900 -389.39685 -389.39685 0.00451902 -0.0053970577 0.019636582 -0.00068246402 -389.39685 0 1626000 -389.39685 -389.39685 0.0089667 0.011549442 0.012694257 0.0026564014 -389.39685 0 1626100 -389.39685 -389.39685 0.0028739202 0.0031833392 0.0028414756 0.0025969457 -389.39685 0 1626200 -389.39685 -389.39685 3.5490471e-06 1.2330988e-05 2.4803347e-05 -2.6487194e-05 -389.39685 0 1626257 -389.39685 -389.39685 2.192008e-05 3.2753787e-05 1.4156827e-05 1.8849626e-05 -389.39685 0 Loop time of 0.252585 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396388745 -389.396846869 -389.396846869 Force two-norm initial, final = 0.104755 4.79837e-08 Force max component initial, final = 0.0434323 3.88971e-08 Final line search alpha, max atom move = 1 3.88971e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21695 | 0.21695 | 0.21695 | 0.0 | 85.89 Neigh | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.66 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 3.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.14 Other | | 0.02546 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626257 -389.33178 -389.33178 187.20469 127.05948 87.051309 347.50328 -389.33178 0 1626300 -389.33437 -389.33437 38.593354 10.06988 64.993646 40.716535 -389.33437 0 1626400 -389.33441 -389.33441 -1.0284998 -0.72633053 -1.15749 -1.2016788 -389.33441 0 1626500 -389.33442 -389.33442 0.16954525 0.20198711 0.14541434 0.1612343 -389.33442 0 1626600 -389.33442 -389.33442 -0.05286285 -0.042434851 -0.10867525 -0.0074784524 -389.33442 0 1626700 -389.33442 -389.33442 -1.4853396e-05 -0.00010056093 1.1672506e-05 4.4328239e-05 -389.33442 0 1626800 -389.33442 -389.33442 -4.3594033e-08 -1.1827212e-06 6.3829814e-07 4.1364094e-07 -389.33442 0 1626900 -389.33442 -389.33442 -4.3696501e-09 -1.0006755e-08 -1.9884061e-09 -1.1137888e-09 -389.33442 0 1626957 -389.33442 -389.33442 1.2805843e-08 1.8513607e-08 4.7241323e-09 1.5179791e-08 -389.33442 0 Loop time of 0.392789 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 = -389.331777405 -389.334415651 -389.334415651 Force two-norm initial, final = 0.493858 3.33165e-11 Force max component initial, final = 0.412651 2.1991e-11 Final line search alpha, max atom move = 1 2.1991e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3262 | 0.3262 | 0.3262 | 0.0 | 83.05 Neigh | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.76 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 3.33 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.13 Other | | 0.03816 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 52 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 : 1626957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626957 -389.24411 -389.24411 257.76005 141.84821 68.359069 563.07286 -389.24411 0 1627000 -389.24882 -389.24882 -3.4199252 -0.67774377 -3.5294562 -6.0525756 -389.24882 0 1627100 -389.24897 -389.24897 -2.8419311 -1.9260812 -4.1538955 -2.4458165 -389.24897 0 1627200 -389.24897 -389.24897 -0.24781129 -0.381243 -0.3195572 -0.042633676 -389.24897 0 1627300 -389.24897 -389.24897 -0.1777146 0.10966669 -0.28369468 -0.35911582 -389.24897 0 1627400 -389.24897 -389.24897 0.00082946657 0.0004139399 -0.0044260953 0.0065005551 -389.24897 0 1627500 -389.24897 -389.24897 -0.0003660509 0.0022441472 0.0011559993 -0.0044982992 -389.24897 0 1627534 -389.24897 -389.24897 -0.00063893823 -0.00064237172 -0.001143704 -0.00013073896 -389.24897 0 Loop time of 0.341695 on 1 procs for 577 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 = -389.244110602 -389.248974856 -389.248974856 Force two-norm initial, final = 0.74414 1.59195e-06 Force max component initial, final = 0.668796 1.35881e-06 Final line search alpha, max atom move = 1 1.35881e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26914 | 0.26914 | 0.26914 | 0.0 | 78.77 Neigh | 0.028015 | 0.028015 | 0.028015 | 0.0 | 8.20 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 3.52 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.12 Other | | 0.03201 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 96 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 : 1627534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627534 -389.13809 -389.13809 317.7205 141.54039 83.830312 727.79079 -389.13809 0 1627600 -389.14513 -389.14513 -43.157184 -74.907207 -39.841747 -14.722598 -389.14513 0 1627700 -389.14525 -389.14525 0.25068232 0.061457486 0.060604616 0.62998487 -389.14525 0 1627800 -389.14525 -389.14525 0.23677263 0.69319161 0.3698067 -0.35268043 -389.14525 0 1627900 -389.14525 -389.14525 0.080722885 0.11794063 0.034614954 0.089613072 -389.14525 0 1628000 -389.14525 -389.14525 -0.0028916771 -0.011192364 0.01183178 -0.0093144479 -389.14525 0 1628100 -389.14525 -389.14525 -0.0078311229 -0.013309643 -0.0055213648 -0.0046623611 -389.14525 0 1628169 -389.14525 -389.14525 0.00012566571 0.00015539168 0.00011857263 0.0001030328 -389.14525 0 Loop time of 0.373176 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13808867 -389.145250329 -389.145250329 Force two-norm initial, final = 0.940571 3.75025e-07 Force max component initial, final = 0.864723 1.84749e-07 Final line search alpha, max atom move = 1 1.84749e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29669 | 0.29669 | 0.29669 | 0.0 | 79.50 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 7.32 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 3.54 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.12 Other | | 0.03543 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1628169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628169 -389.02337 -389.02337 389.83702 181.35422 142.97524 845.18161 -389.02337 0 1628200 -389.03221 -389.03221 -97.292904 -109.10162 -112.27373 -70.503359 -389.03221 0 1628300 -389.03278 -389.03278 -2.652119 -1.3131211 -2.5900451 -4.0531906 -389.03278 0 1628400 -389.03278 -389.03278 -2.0716305 -5.1309708 0.13269028 -1.216611 -389.03278 0 1628500 -389.03278 -389.03278 -0.45981233 0.010388783 -0.83932505 -0.55050074 -389.03278 0 1628600 -389.03278 -389.03278 0.018630619 0.23997966 -0.46981781 0.28573001 -389.03278 0 1628700 -389.03278 -389.03278 0.00025534477 0.00035648636 0.00036155823 4.798973e-05 -389.03278 0 1628800 -389.03278 -389.03278 0.00019708278 0.0002065156 0.00019693947 0.00018779327 -389.03278 0 1628900 -389.03278 -389.03278 -2.3800583e-06 3.7288354e-05 -3.4720174e-05 -9.7083551e-06 -389.03278 0 1629000 -389.03278 -389.03278 1.3295458e-08 -2.1223987e-09 1.1884506e-08 3.0124267e-08 -389.03278 0 1629042 -389.03278 -389.03278 1.3991047e-09 -3.183178e-10 2.1458384e-09 2.3697935e-09 -389.03278 0 Loop time of 0.547982 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023373663 -389.032781915 -389.032781915 Force two-norm initial, final = 1.09544 1.03839e-11 Force max component initial, final = 1.00465 2.8167e-12 Final line search alpha, max atom move = 1 2.8167e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44486 | 0.44486 | 0.44486 | 0.0 | 81.18 Neigh | 0.035711 | 0.035711 | 0.035711 | 0.0 | 6.52 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 3.28 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.04872 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629042 -388.91299 -388.91299 442.39006 267.20649 152.37571 907.588 -388.91299 0 1629100 -388.92377 -388.92377 2.8819979 -21.1341 21.766548 8.0135457 -388.92377 0 1629200 -388.92459 -388.92459 2.5047723 1.9368762 1.7086008 3.8688398 -388.92459 0 1629300 -388.92463 -388.92463 -0.11901361 1.7327669 -2.211718 0.12191019 -388.92463 0 1629400 -388.92463 -388.92463 0.016041426 0.019304149 0.033009956 -0.0041898255 -388.92463 0 1629500 -388.92463 -388.92463 0.010564946 0.0091548666 0.011562885 0.010977085 -388.92463 0 1629599 -388.92463 -388.92463 -9.2524543e-06 -1.3003832e-05 -6.6634474e-06 -8.0900836e-06 -388.92463 0 Loop time of 0.332131 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 = -388.912985356 -388.924629178 -388.924629178 Force two-norm initial, final = 1.18957 9.68241e-08 Force max component initial, final = 1.07953 1.89432e-08 Final line search alpha, max atom move = 1 1.89432e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25985 | 0.25985 | 0.25985 | 0.0 | 78.24 Neigh | 0.02868 | 0.02868 | 0.02868 | 0.0 | 8.64 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 3.58 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.13 Other | | 0.03122 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629599 -388.82151 -388.82151 463.14536 395.57742 165.64009 828.21858 -388.82151 0 1629600 -388.82182 -388.82182 -180.92611 -231.47588 -364.11665 52.81419 -388.82182 0 1629700 -388.83141 -388.83141 -1.7472661 -2.1587932 -1.5145156 -1.5684897 -388.83141 0 1629800 -388.83151 -388.83151 0.021106225 0.51287465 -0.29220391 -0.15735207 -388.83151 0 1629900 -388.83151 -388.83151 0.29095218 -0.30996866 0.59450742 0.58831778 -388.83151 0 1630000 -388.83151 -388.83151 0.14155436 -0.012438018 -0.026400381 0.46350149 -388.83151 0 1630100 -388.83151 -388.83151 0.16046544 -0.0015126077 0.49031384 -0.0074049163 -388.83151 0 1630200 -388.83151 -388.83151 0.03278471 0.046465592 0.058044789 -0.0061562518 -388.83151 0 1630204 -388.83151 -388.83151 0.013265979 0.010682146 0.0077241955 0.021391596 -388.83151 0 Loop time of 0.370764 on 1 procs for 605 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 = -388.821506082 -388.831513839 -388.831513839 Force two-norm initial, final = 1.15385 5.93995e-05 Force max component initial, final = 0.986023 2.54691e-05 Final line search alpha, max atom move = 1 2.54691e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28071 | 0.28071 | 0.28071 | 0.0 | 75.71 Neigh | 0.042569 | 0.042569 | 0.042569 | 0.0 | 11.48 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 3.69 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.12 Other | | 0.03325 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630204 -388.74475 -388.74475 340.43763 251.41178 102.58083 667.32028 -388.74475 0 1630300 -388.75278 -388.75278 2.3819835 6.0585451 2.5278471 -1.4404417 -388.75278 0 1630400 -388.75292 -388.75292 -1.5517688 -1.800206 -1.0723544 -1.7827461 -388.75292 0 1630500 -388.75293 -388.75293 -0.92355836 -1.0980404 -1.1018164 -0.57081827 -388.75293 0 1630600 -388.75293 -388.75293 -0.064720453 0.086040685 -0.045843087 -0.23435896 -388.75293 0 1630700 -388.75293 -388.75293 -0.00011638884 -0.00056512589 0.00020186029 1.4099076e-05 -388.75293 0 1630760 -388.75293 -388.75293 -0.00044782829 -0.0019085359 0.00057389245 -8.8414023e-06 -388.75293 0 Loop time of 0.331254 on 1 procs for 556 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 = -388.74474835 -388.7529271 -388.7529271 Force two-norm initial, final = 0.896192 2.38425e-06 Force max component initial, final = 0.795123 2.27572e-06 Final line search alpha, max atom move = 1 2.27572e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25869 | 0.25869 | 0.25869 | 0.0 | 78.09 Neigh | 0.029619 | 0.029619 | 0.029619 | 0.0 | 8.94 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 3.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.12 Other | | 0.03061 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630760 -388.68381 -388.68381 255.38471 211.87936 30.763786 523.51097 -388.68381 0 1630800 -388.69019 -388.69019 24.171959 23.000816 22.494002 27.021059 -388.69019 0 1630900 -388.6911 -388.6911 -2.634547 -2.5183849 -3.6443602 -1.7408961 -388.6911 0 1631000 -388.69111 -388.69111 -0.13877959 -0.002510176 -0.25809676 -0.15573183 -388.69111 0 1631100 -388.69111 -388.69111 0.13909042 -0.03609266 0.27438703 0.17897689 -388.69111 0 1631200 -388.69111 -388.69111 -0.0032498071 -0.0039149141 -0.0039588303 -0.0018756769 -388.69111 0 1631222 -388.69111 -388.69111 -0.00033163097 -0.00045295852 -0.00044582899 -9.6105409e-05 -388.69111 0 Loop time of 0.281382 on 1 procs for 462 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 = -388.683812218 -388.691107974 -388.691107974 Force two-norm initial, final = 0.706069 5.44338e-06 Force max component initial, final = 0.624255 1.15924e-06 Final line search alpha, max atom move = 1 1.15924e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21188 | 0.21188 | 0.21188 | 0.0 | 75.30 Neigh | 0.033225 | 0.033225 | 0.033225 | 0.0 | 11.81 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 3.72 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.02544 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 117 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 : 1631222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631222 -388.64261 -388.64261 158.92785 185.78167 -36.110371 327.11225 -388.64261 0 1631300 -388.64746 -388.64746 2.1303103 -9.250108 49.42589 -33.784852 -388.64746 0 1631400 -388.64762 -388.64762 5.0108364 6.0345327 8.8897916 0.10818474 -388.64762 0 1631500 -388.64762 -388.64762 1.5763943 2.3495567 1.7879342 0.59169198 -388.64762 0 1631600 -388.64762 -388.64762 -0.061928334 -0.19197975 -0.044387056 0.050581808 -388.64762 0 1631700 -388.64762 -388.64762 -0.10111903 -0.114319 -0.15502485 -0.034013224 -388.64762 0 1631800 -388.64762 -388.64762 -0.021169 -0.025356194 -0.045639609 0.0074888037 -388.64762 0 1631900 -388.64762 -388.64762 -0.016786311 -0.0026598228 -0.033290228 -0.014408884 -388.64762 0 1632000 -388.64762 -388.64762 -2.4796966e-05 -0.010839055 0.0037383403 0.0070263239 -388.64762 0 1632100 -388.64762 -388.64762 -1.759327e-05 -1.2459631e-05 -7.5089637e-05 3.4769459e-05 -388.64762 0 1632200 -388.64762 -388.64762 -1.1640922e-05 -1.4255999e-05 -1.386559e-05 -6.8011773e-06 -388.64762 0 1632300 -388.64762 -388.64762 1.0385841e-07 1.0393992e-07 8.4073166e-08 1.2356214e-07 -388.64762 0 1632400 -388.64762 -388.64762 1.2129389e-08 1.0460085e-08 1.1903406e-08 1.4024676e-08 -388.64762 0 1632500 -388.64762 -388.64762 -9.2256995e-09 -1.2716068e-08 5.9973404e-09 -2.0958371e-08 -388.64762 0 1632513 -388.64762 -388.64762 2.9042707e-09 1.8388611e-09 3.2365003e-09 3.6374505e-09 -388.64762 0 Loop time of 0.717878 on 1 procs for 1291 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6426079 -388.647620961 -388.647620961 Force two-norm initial, final = 0.475137 7.149e-12 Force max component initial, final = 0.390406 4.34056e-12 Final line search alpha, max atom move = 1 4.34056e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58999 | 0.58999 | 0.58999 | 0.0 | 82.18 Neigh | 0.031302 | 0.031302 | 0.031302 | 0.0 | 4.36 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 3.43 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.13 Other | | 0.07087 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 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 : 1632513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632513 -388.61654 -388.61654 204.52451 293.12755 -27.693105 348.13908 -388.61654 0 1632600 -388.62057 -388.62057 -26.828698 -47.924969 -0.4350841 -32.126041 -388.62057 0 1632700 -388.62067 -388.62067 0.17409724 -0.91867934 -0.35579089 1.7967619 -388.62067 0 1632800 -388.62067 -388.62067 0.052517017 0.2613613 -0.26412424 0.16031399 -388.62067 0 1632900 -388.62067 -388.62067 0.59849004 0.50039302 0.68534851 0.60972859 -388.62067 0 1633000 -388.62067 -388.62067 -0.0058985667 -0.0063153733 -0.0042675712 -0.0071127556 -388.62067 0 1633100 -388.62067 -388.62067 5.7238556e-05 2.0079844e-05 5.7057354e-05 9.4578472e-05 -388.62067 0 1633200 -388.62067 -388.62067 -6.4580582e-06 5.6590865e-05 -1.8030721e-05 -5.7934319e-05 -388.62067 0 1633300 -388.62067 -388.62067 -1.3159718e-09 -3.1044539e-09 1.8433079e-08 -1.927654e-08 -388.62067 0 1633356 -388.62067 -388.62067 2.0618967e-08 2.5487778e-08 1.4837075e-08 2.1532049e-08 -388.62067 0 Loop time of 0.463307 on 1 procs for 843 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 = -388.616536667 -388.620672698 -388.620672698 Force two-norm initial, final = 0.559722 4.94378e-11 Force max component initial, final = 0.415787 3.04529e-11 Final line search alpha, max atom move = 1 3.04529e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38438 | 0.38438 | 0.38438 | 0.0 | 82.96 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 3.58 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04589 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633356 -388.60825 -388.60825 227.94285 330.35281 -18.278526 371.75427 -388.60825 0 1633400 -388.61108 -388.61108 66.375723 -18.57055 167.0618 50.635918 -388.61108 0 1633500 -388.612 -388.612 -0.16788696 0.67838829 0.32594489 -1.5079941 -388.612 0 1633600 -388.61204 -388.61204 -0.059409047 -0.94129032 -0.54225887 1.305322 -388.61204 0 1633700 -388.61204 -388.61204 0.36201643 0.91446166 0.30391177 -0.13232413 -388.61204 0 1633800 -388.61204 -388.61204 -0.0077647764 0.059330483 -0.0601335 -0.022491311 -388.61204 0 1633900 -388.61204 -388.61204 -0.016371237 -0.013866177 -0.021857529 -0.013390005 -388.61204 0 1634000 -388.61204 -388.61204 0.00010589954 -0.00060079348 0.0012461446 -0.0003276525 -388.61204 0 1634100 -388.61204 -388.61204 0.0001951801 1.413589e-05 0.0003211306 0.00025027382 -388.61204 0 1634200 -388.61204 -388.61204 2.3429256e-06 1.4533856e-06 3.0516476e-06 2.5237437e-06 -388.61204 0 1634300 -388.61204 -388.61204 -6.3354495e-08 -2.368872e-08 -1.2648027e-07 -3.9894499e-08 -388.61204 0 1634351 -388.61204 -388.61204 1.8060736e-08 -8.1008734e-09 -2.5689109e-08 8.797219e-08 -388.61204 0 Loop time of 0.559688 on 1 procs for 995 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 = -388.608253306 -388.612044973 -388.612044973 Force two-norm initial, final = 0.603883 1.10369e-10 Force max component initial, final = 0.444298 1.05128e-10 Final line search alpha, max atom move = 1 1.05128e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46132 | 0.46132 | 0.46132 | 0.0 | 82.42 Neigh | 0.022839 | 0.022839 | 0.022839 | 0.0 | 4.08 Comm | 0.019245 | 0.019245 | 0.019245 | 0.0 | 3.44 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.14 Other | | 0.0554 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634351 -388.6104 -388.6104 90.062087 66.615018 -12.683828 216.25507 -388.6104 0 1634400 -388.61174 -388.61174 -21.201067 82.41744 -96.083127 -49.937516 -388.61174 0 1634500 -388.61258 -388.61258 -1.1238083 -0.18256552 1.7222005 -4.9110599 -388.61258 0 1634600 -388.61271 -388.61271 -0.81420251 -0.8050003 -0.89840795 -0.73919928 -388.61271 0 1634700 -388.61272 -388.61272 0.16904971 2.351733 -0.35914505 -1.4854388 -388.61272 0 1634800 -388.61273 -388.61273 0.38444677 0.55831297 0.37635261 0.21867474 -388.61273 0 1634900 -388.61273 -388.61273 0.263006 0.13574074 0.53118672 0.12209055 -388.61273 0 1635000 -388.61273 -388.61273 0.29429984 0.44098924 0.44935091 -0.007440647 -388.61273 0 1635100 -388.61273 -388.61273 -0.05499087 0.21249497 0.01581403 -0.39328161 -388.61273 0 1635200 -388.61273 -388.61273 -0.0064383995 -0.0073182511 -0.0061595153 -0.005837432 -388.61273 0 1635300 -388.61273 -388.61273 -3.3407665e-06 -1.4038062e-06 -6.1164282e-06 -2.5020652e-06 -388.61273 0 1635400 -388.61273 -388.61273 9.2321376e-08 2.2839428e-07 -5.908717e-08 1.0765702e-07 -388.61273 0 1635500 -388.61273 -388.61273 -2.0448963e-09 7.5409202e-09 -7.0671608e-09 -6.6084483e-09 -388.61273 0 1635600 -388.61273 -388.61273 1.185704e-09 -8.9207675e-09 4.6369344e-09 7.8409451e-09 -388.61273 0 1635623 -388.61273 -388.61273 7.7350616e-09 7.882179e-09 7.8718473e-09 7.4511586e-09 -388.61273 0 Loop time of 0.749604 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610404234 -388.612725512 -388.612725512 Force two-norm initial, final = 0.274452 1.71292e-11 Force max component initial, final = 0.258679 9.43993e-12 Final line search alpha, max atom move = 1 9.43993e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60712 | 0.60712 | 0.60712 | 0.0 | 80.99 Neigh | 0.045022 | 0.045022 | 0.045022 | 0.0 | 6.01 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 3.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.12 Other | | 0.07076 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14102 ave 14102 max 14102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14102 Ave neighs/atom = 121.569 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635623 -388.61492 -388.61492 -41.884183 -5.7506287 -0.013362279 -119.88856 -388.61492 0 1635700 -388.61513 -388.61513 16.660346 24.963837 -2.832373 27.849573 -388.61513 0 1635800 -388.61516 -388.61516 0.5357607 0.049789108 1.5900606 -0.032567555 -388.61516 0 1635900 -388.61516 -388.61516 0.17494976 0.11224871 -0.11037697 0.52297756 -388.61516 0 1636000 -388.61516 -388.61516 0.0085777529 -0.0013197343 0.0025187916 0.024534201 -388.61516 0 1636100 -388.61516 -388.61516 -0.012648105 0.030479081 -0.0131173 -0.055306095 -388.61516 0 1636200 -388.61516 -388.61516 -0.0072981052 -0.02905824 -0.0039425239 0.011106448 -388.61516 0 1636269 -388.61516 -388.61516 0.004092597 0.020462583 -0.0016916092 -0.006493183 -388.61516 0 Loop time of 0.361502 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614922202 -388.615156716 -388.615156716 Force two-norm initial, final = 0.144592 2.73999e-05 Force max component initial, final = 0.143565 2.44974e-05 Final line search alpha, max atom move = 1 2.44974e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29362 | 0.29362 | 0.29362 | 0.0 | 81.22 Neigh | 0.018696 | 0.018696 | 0.018696 | 0.0 | 5.17 Comm | 0.012797 | 0.012797 | 0.012797 | 0.0 | 3.54 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.13 Other | | 0.03585 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1636269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636269 -388.6169 -388.6169 -76.480331 -55.207963 21.023617 -195.25665 -388.6169 0 1636300 -388.61759 -388.61759 14.859144 16.569639 18.190145 9.8176484 -388.61759 0 1636400 -388.61781 -388.61781 -1.0761635 -11.759708 6.3849856 2.1462323 -388.61781 0 1636500 -388.61782 -388.61782 0.18208558 0.093425984 0.0065736661 0.4462571 -388.61782 0 1636600 -388.61782 -388.61782 -0.089113589 -0.080703489 -0.10210432 -0.084532955 -388.61782 0 1636700 -388.61782 -388.61782 -0.0012526268 0.0012383645 -0.0073038387 0.0023075939 -388.61782 0 1636789 -388.61782 -388.61782 4.736015e-05 -0.00010532517 0.00052608642 -0.0002786808 -388.61782 0 Loop time of 0.301133 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616902729 -388.61781662 -388.61781662 Force two-norm initial, final = 0.247878 3.19485e-06 Force max component initial, final = 0.233767 6.29554e-07 Final line search alpha, max atom move = 1 6.29554e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23615 | 0.23615 | 0.23615 | 0.0 | 78.42 Neigh | 0.02523 | 0.02523 | 0.02523 | 0.0 | 8.38 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 3.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.0285 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636789 -388.62277 -388.62277 -175.84339 -250.28118 47.391217 -324.64019 -388.62277 0 1636800 -388.6244 -388.6244 88.186742 92.9135 104.00297 67.64376 -388.6244 0 1636900 -388.62574 -388.62574 16.475519 32.934629 21.479414 -4.9874875 -388.62574 0 1637000 -388.62578 -388.62578 0.074961074 0.3605971 -0.11741351 -0.018300365 -388.62578 0 1637100 -388.62578 -388.62578 0.3459579 0.39894775 0.48343905 0.15548691 -388.62578 0 1637200 -388.62578 -388.62578 0.2960449 0.31332738 0.49805389 0.076753436 -388.62578 0 1637300 -388.62578 -388.62578 0.061787558 0.049730687 0.075534044 0.060097944 -388.62578 0 1637400 -388.62578 -388.62578 0.10951697 0.045101219 0.062320971 0.22112872 -388.62578 0 1637500 -388.62578 -388.62578 -0.025274356 0.098924691 0.29777004 -0.4725178 -388.62578 0 1637600 -388.62578 -388.62578 -0.00032026088 0.00058744235 0.0012040798 -0.0027523048 -388.62578 0 1637700 -388.62578 -388.62578 -4.3091288e-06 1.214557e-05 -1.2018465e-05 -1.3054492e-05 -388.62578 0 1637800 -388.62578 -388.62578 -1.4973398e-07 -1.2033332e-07 -1.2861019e-07 -2.0025843e-07 -388.62578 0 1637900 -388.62578 -388.62578 2.8695991e-10 -7.1894144e-10 1.5839464e-09 -4.1252533e-12 -388.62578 0 1637972 -388.62578 -388.62578 1.9361687e-09 2.5458195e-09 1.5582898e-09 1.7043969e-09 -388.62578 0 Loop time of 0.656321 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622769846 -388.625777091 -388.625777091 Force two-norm initial, final = 0.501489 5.72818e-12 Force max component initial, final = 0.388519 3.04549e-12 Final line search alpha, max atom move = 1 3.04549e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 81.91 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 4.55 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.47 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.13 Other | | 0.06513 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637972 -388.64486 -388.64486 -275.25449 -342.13464 -6.5735086 -477.05532 -388.64486 0 1638000 -388.65061 -388.65061 40.690808 37.637641 69.440968 14.993815 -388.65061 0 1638100 -388.65364 -388.65364 -28.211367 -11.60432 -42.311731 -30.718048 -388.65364 0 1638200 -388.65382 -388.65382 -0.23629083 -1.0087127 0.44786363 -0.14802341 -388.65382 0 1638300 -388.65383 -388.65383 -0.19988896 -2.333968 1.4449686 0.28933258 -388.65383 0 1638400 -388.65383 -388.65383 0.029733196 -0.22468471 -0.066697829 0.38058213 -388.65383 0 1638500 -388.65383 -388.65383 -0.0026272561 -0.0063241501 -0.0021504667 0.00059284832 -388.65383 0 1638531 -388.65383 -388.65383 0.0088701364 0.016108437 0.011318267 -0.00081629527 -388.65383 0 Loop time of 0.327448 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 = -388.6448616 -388.653828108 -388.653828108 Force two-norm initial, final = 0.71521 4.87336e-05 Force max component initial, final = 0.570529 1.9236e-05 Final line search alpha, max atom move = 1 1.9236e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25163 | 0.25163 | 0.25163 | 0.0 | 76.84 Neigh | 0.032437 | 0.032437 | 0.032437 | 0.0 | 9.91 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.73 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.13 Other | | 0.03069 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638531 -388.69734 -388.69734 -157.5152 -170.36787 -33.979525 -268.19819 -388.69734 0 1638600 -388.70323 -388.70323 21.496374 -17.771651 36.266302 45.994469 -388.70323 0 1638700 -388.70366 -388.70366 2.6462791 -1.8287561 5.1331918 4.6344016 -388.70366 0 1638800 -388.70367 -388.70367 -0.54376376 -0.63261989 -0.029105432 -0.96956597 -388.70367 0 1638900 -388.70367 -388.70367 -0.46717431 -2.6546849 -1.6205873 2.8737493 -388.70367 0 1639000 -388.70367 -388.70367 -0.24527442 -0.1003231 -0.42073205 -0.21476813 -388.70367 0 1639100 -388.70367 -388.70367 -0.22648013 -0.033632396 -0.17388334 -0.47192464 -388.70367 0 1639200 -388.70367 -388.70367 -0.10446422 -0.093580379 -0.06767517 -0.15213711 -388.70367 0 1639300 -388.70367 -388.70367 0.14116265 0.068296131 0.20389907 0.15129274 -388.70367 0 1639400 -388.70367 -388.70367 -0.10842612 -0.10204018 -0.084330391 -0.13890779 -388.70367 0 1639500 -388.70367 -388.70367 -0.037246894 0.043228224 -0.060523977 -0.094444928 -388.70367 0 1639560 -388.70367 -388.70367 -0.018110993 -0.020527472 -0.020784342 -0.013021165 -388.70367 0 Loop time of 0.571062 on 1 procs for 1029 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 = -388.697343791 -388.703674611 -388.703674611 Force two-norm initial, final = 0.409577 4.98712e-05 Force max component initial, final = 0.320249 2.47889e-05 Final line search alpha, max atom move = 1 2.47889e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46293 | 0.46293 | 0.46293 | 0.0 | 81.07 Neigh | 0.030591 | 0.030591 | 0.030591 | 0.0 | 5.36 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 3.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.05659 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14267 ave 14267 max 14267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14267 Ave neighs/atom = 122.991 Neighbor list builds = 109 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 : 1639560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639560 -388.76537 -388.76537 -244.124 -217.45107 -111.73938 -403.18156 -388.76537 0 1639600 -388.77168 -388.77168 32.715727 98.627698 102.95103 -103.43155 -388.77168 0 1639700 -388.77242 -388.77242 1.1457478 1.5650642 -2.1665807 4.0387598 -388.77242 0 1639800 -388.77246 -388.77246 -4.8305848 3.8031548 -12.321493 -5.9734158 -388.77246 0 1639900 -388.77247 -388.77247 0.29855283 -1.0141462 0.66273535 1.2470694 -388.77247 0 1640000 -388.77247 -388.77247 0.051257089 0.10972117 -0.0424657 0.086515797 -388.77247 0 1640100 -388.77247 -388.77247 0.023712072 0.048190581 0.0055516486 0.017393985 -388.77247 0 1640200 -388.77247 -388.77247 0.077673839 0.11541648 0.10628315 0.011321879 -388.77247 0 1640300 -388.77247 -388.77247 -0.047876113 0.059030296 -0.042172584 -0.16048605 -388.77247 0 1640333 -388.77247 -388.77247 0.0084315109 0.009133472 0.0090238631 0.0071371977 -388.77247 0 Loop time of 0.450836 on 1 procs for 773 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 = -388.765370555 -388.772474753 -388.772474753 Force two-norm initial, final = 0.594077 1.79885e-05 Force max component initial, final = 0.480992 1.0888e-05 Final line search alpha, max atom move = 1 1.0888e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35298 | 0.35298 | 0.35298 | 0.0 | 78.30 Neigh | 0.038511 | 0.038511 | 0.038511 | 0.0 | 8.54 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.60 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.12 Other | | 0.04245 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640333 -388.84896 -388.84896 -286.15363 -230.81307 -128.64316 -499.00466 -388.84896 0 1640400 -388.85583 -388.85583 -3.3461294 3.0294652 -7.5159614 -5.551892 -388.85583 0 1640500 -388.85602 -388.85602 -0.94734239 -0.52022498 -2.7960852 0.47428298 -388.85602 0 1640600 -388.85603 -388.85603 -0.21155397 -0.23843421 -0.19108077 -0.20514693 -388.85603 0 1640700 -388.85603 -388.85603 0.073481294 0.048723258 0.10944596 0.062274661 -388.85603 0 1640800 -388.85603 -388.85603 0.022129365 0.065730812 -0.0037338236 0.0043911066 -388.85603 0 1640900 -388.85603 -388.85603 -0.00183086 -0.029308361 -0.014669533 0.038485314 -388.85603 0 1641000 -388.85603 -388.85603 0.017624526 -0.0037681359 0.0014357663 0.055205947 -388.85603 0 1641100 -388.85603 -388.85603 0.013060272 0.01568337 0.012227329 0.011270118 -388.85603 0 1641200 -388.85603 -388.85603 -0.0004679342 0.0051207286 -0.00036917377 -0.0061553574 -388.85603 0 1641300 -388.85603 -388.85603 -0.0011632591 -0.00043011398 -0.0026390152 -0.00042064809 -388.85603 0 1641400 -388.85603 -388.85603 -1.0283958e-07 4.2285174e-07 -1.3926457e-06 6.612752e-07 -388.85603 0 1641500 -388.85603 -388.85603 -3.6609917e-07 -2.6057427e-07 -5.539597e-07 -2.8376355e-07 -388.85603 0 1641600 -388.85603 -388.85603 6.0922875e-08 6.218146e-08 -1.1051036e-09 1.2169227e-07 -388.85603 0 1641700 -388.85603 -388.85603 -3.2243994e-08 -2.9758129e-08 -5.2313364e-08 -1.4660488e-08 -388.85603 0 1641770 -388.85603 -388.85603 2.610553e-09 1.4895745e-09 4.5535139e-09 1.7885705e-09 -388.85603 0 Loop time of 0.784673 on 1 procs for 1437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848958112 -388.856027672 -388.856027672 Force two-norm initial, final = 0.709698 6.62426e-12 Force max component initial, final = 0.594846 5.42411e-12 Final line search alpha, max atom move = 1 5.42411e-12 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 83.95 Neigh | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.30 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 3.39 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.14 Other | | 0.08 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1641770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641770 -388.94494 -388.94494 -382.15535 -367.48034 -172.44523 -606.54048 -388.94494 0 1641800 -388.95362 -388.95362 22.335326 24.284424 23.160148 19.561408 -388.95362 0 1641900 -388.95524 -388.95524 -2.6721578 -4.6165856 -1.5490335 -1.8508543 -388.95524 0 1642000 -388.95531 -388.95531 -2.2647605 -6.7760952 -0.6315299 0.61334348 -388.95531 0 1642100 -388.95531 -388.95531 0.014802781 0.21476883 0.059090866 -0.22945135 -388.95531 0 1642200 -388.95531 -388.95531 0.071394694 0.074730839 -0.080533138 0.21998638 -388.95531 0 1642300 -388.95531 -388.95531 -0.0027973106 -0.065048605 -0.014109452 0.070766126 -388.95531 0 1642400 -388.95531 -388.95531 -0.0010400489 0.0021680969 0.001200461 -0.0064887045 -388.95531 0 1642500 -388.95531 -388.95531 9.5054693e-06 -0.00046043195 0.0035661582 -0.0030772098 -388.95531 0 1642600 -388.95531 -388.95531 0.00090693345 0.0024519391 0.00041929856 -0.00015043728 -388.95531 0 1642700 -388.95531 -388.95531 7.0679708e-05 1.8413047e-06 2.7103508e-05 0.00018309431 -388.95531 0 1642726 -388.95531 -388.95531 6.3888866e-07 -1.9873169e-06 -4.8356949e-06 8.7396777e-06 -388.95531 0 Loop time of 0.541155 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944938798 -388.955308071 -388.955308071 Force two-norm initial, final = 0.909639 1.30389e-08 Force max component initial, final = 0.722537 1.04111e-08 Final line search alpha, max atom move = 1 1.04111e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43829 | 0.43829 | 0.43829 | 0.0 | 80.99 Neigh | 0.029872 | 0.029872 | 0.029872 | 0.0 | 5.52 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.13 Other | | 0.05328 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1642726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642726 -389.06265 -389.06265 -435.67413 -290.59645 -129.09389 -887.33204 -389.06265 0 1642800 -389.07464 -389.07464 8.8132287 8.2231604 31.561248 -13.344723 -389.07464 0 1642900 -389.07486 -389.07486 -2.0092832 -2.1342108 -2.1881577 -1.705481 -389.07486 0 1643000 -389.07487 -389.07487 -1.6345572 -2.2493887 -1.2684072 -1.3858756 -389.07487 0 1643100 -389.07487 -389.07487 -1.6244816 -1.4925481 -2.2394696 -1.1414269 -389.07487 0 1643200 -389.07487 -389.07487 -0.057814118 -0.069321747 -0.038007394 -0.066113214 -389.07487 0 1643300 -389.07487 -389.07487 -0.0034835313 -0.019664299 0.027543618 -0.018329913 -389.07487 0 1643336 -389.07487 -389.07487 -0.00022900971 -0.00036987163 3.7300425e-05 -0.00035445792 -389.07487 0 Loop time of 0.358104 on 1 procs for 610 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 = -389.062647576 -389.074871957 -389.074871957 Force two-norm initial, final = 1.16268 3.90554e-06 Force max component initial, final = 1.05598 8.12271e-07 Final line search alpha, max atom move = 1 8.12271e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27647 | 0.27647 | 0.27647 | 0.0 | 77.20 Neigh | 0.033938 | 0.033938 | 0.033938 | 0.0 | 9.48 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.69 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.13 Other | | 0.03396 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643336 -389.19034 -389.19034 -354.63969 -147.43532 -134.43142 -782.05233 -389.19034 0 1643400 -389.19914 -389.19914 -3.9229041 19.461891 18.302439 -49.533043 -389.19914 0 1643500 -389.19937 -389.19937 3.4942125 -1.9984773 8.9736704 3.5074444 -389.19937 0 1643600 -389.19938 -389.19938 -0.1876098 1.0380775 0.46204895 -2.0629559 -389.19938 0 1643700 -389.19938 -389.19938 -3.5641042 -2.9008609 -3.7370421 -4.0544095 -389.19938 0 1643800 -389.19938 -389.19938 -0.070082784 0.073542426 -0.091778788 -0.19201199 -389.19938 0 1643900 -389.19938 -389.19938 -0.070090961 -0.11313749 -0.02825235 -0.068883045 -389.19938 0 1644000 -389.19938 -389.19938 -0.020707489 -0.012021623 -0.0087075952 -0.04139325 -389.19938 0 1644100 -389.19938 -389.19938 0.0031543985 0.0020700236 0.0023058978 0.005087274 -389.19938 0 1644200 -389.19938 -389.19938 1.2364659e-05 0.00040322387 -0.00036549853 -6.3136276e-07 -389.19938 0 1644300 -389.19938 -389.19938 2.6299402e-06 1.5213036e-06 -2.7345517e-07 6.641972e-06 -389.19938 0 1644330 -389.19938 -389.19938 -1.6778958e-08 7.0638186e-08 -9.9305559e-08 -2.16695e-08 -389.19938 0 Loop time of 0.559742 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190337474 -389.199380052 -389.199380052 Force two-norm initial, final = 1.00614 9.83162e-10 Force max component initial, final = 0.929877 2.14744e-10 Final line search alpha, max atom move = 1 2.14744e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45012 | 0.45012 | 0.45012 | 0.0 | 80.42 Neigh | 0.03346 | 0.03346 | 0.03346 | 0.0 | 5.98 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 3.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.13 Other | | 0.05536 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14422 Ave neighs/atom = 124.328 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644330 -389.30847 -389.30847 -261.40904 -71.864868 -82.156836 -630.20542 -389.30847 0 1644400 -389.31487 -389.31487 -3.3612634 -2.5532161 -5.6479007 -1.8826734 -389.31487 0 1644500 -389.315 -389.315 -0.19058437 -0.2354066 0.9446132 -1.2809597 -389.315 0 1644600 -389.315 -389.315 0.18849362 0.22462007 0.18346311 0.15739769 -389.315 0 1644700 -389.315 -389.315 0.17779557 0.19397147 0.27713232 0.062282935 -389.315 0 1644800 -389.315 -389.315 0.034985343 0.070922426 0.05809056 -0.024056956 -389.315 0 1644900 -389.315 -389.315 0.035362909 0.037948586 0.034411417 0.033728725 -389.315 0 1645000 -389.315 -389.315 -0.039953313 -0.022627546 -0.045082023 -0.052150369 -389.315 0 1645100 -389.315 -389.315 4.699386e-05 -0.00015650883 4.083521e-05 0.00025665521 -389.315 0 1645200 -389.315 -389.315 -0.000585094 -0.00022914105 -0.00059263877 -0.00093350219 -389.315 0 1645300 -389.315 -389.315 -9.0601651e-07 -1.3554755e-06 -6.6415798e-07 -6.9841604e-07 -389.315 0 1645371 -389.315 -389.315 1.4979805e-08 -7.9465514e-08 3.4916366e-07 -2.2475873e-07 -389.315 0 Loop time of 0.578754 on 1 procs for 1041 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 = -389.308474966 -389.315002519 -389.315002519 Force two-norm initial, final = 0.808103 5.11894e-10 Force max component initial, final = 0.748886 4.14761e-10 Final line search alpha, max atom move = 1 4.14761e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4711 | 0.4711 | 0.4711 | 0.0 | 81.40 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 5.13 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.48 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.05696 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645371 -389.40845 -389.40845 -223.95904 -79.444494 -91.828361 -500.60425 -389.40845 0 1645400 -389.41293 -389.41293 -6.0955396 -7.1425868 -7.5420894 -3.6019425 -389.41293 0 1645500 -389.41317 -389.41317 -4.1878958 -3.6292855 -4.433228 -4.5011738 -389.41317 0 1645600 -389.41318 -389.41318 0.369583 0.91632287 0.63582605 -0.44339994 -389.41318 0 1645700 -389.41318 -389.41318 0.22412402 0.27629069 0.42989436 -0.033812989 -389.41318 0 1645800 -389.41318 -389.41318 0.15988973 -0.14987694 0.34385293 0.28569319 -389.41318 0 1645900 -389.41318 -389.41318 0.012155132 0.017845604 0.0059282487 0.012691544 -389.41318 0 1646000 -389.41318 -389.41318 0.065333145 0.10405536 0.0464969 0.045447174 -389.41318 0 1646100 -389.41318 -389.41318 8.3927573e-05 0.002482499 0.0027109542 -0.0049416705 -389.41318 0 1646200 -389.41318 -389.41318 -0.0007627741 -0.00045640157 -0.0011953924 -0.00063652833 -389.41318 0 1646300 -389.41318 -389.41318 2.0637455e-06 4.6185382e-06 2.5944581e-06 -1.0217597e-06 -389.41318 0 1646376 -389.41318 -389.41318 3.7095374e-08 1.6947298e-07 1.9406695e-07 -2.522538e-07 -389.41318 0 Loop time of 0.557967 on 1 procs for 1005 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408445729 -389.41318097 -389.41318097 Force two-norm initial, final = 0.6557 4.55584e-10 Force max component initial, final = 0.594633 2.9967e-10 Final line search alpha, max atom move = 1 2.9967e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45532 | 0.45532 | 0.45532 | 0.0 | 81.60 Neigh | 0.027064 | 0.027064 | 0.027064 | 0.0 | 4.85 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 3.50 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.14 Other | | 0.05518 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 98 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 : 1646376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646376 -389.48689 -389.48689 -135.6877 -10.368895 -82.808307 -313.8859 -389.48689 0 1646400 -389.48906 -389.48906 -134.52993 -144.27657 -111.1507 -148.16253 -389.48906 0 1646500 -389.48925 -389.48925 -7.0980046 -3.6091095 -6.8933203 -10.791584 -389.48925 0 1646600 -389.48925 -389.48925 -0.066441816 -0.050094994 -0.08809625 -0.061134205 -389.48925 0 1646700 -389.48925 -389.48925 -0.10170816 -0.096349223 -0.11960985 -0.089165396 -389.48925 0 1646800 -389.48925 -389.48925 -0.0025513249 -0.0081263617 -0.0033642033 0.0038365902 -389.48925 0 1646900 -389.48925 -389.48925 -0.0025673647 -0.0023910035 -0.0030643181 -0.0022467727 -389.48925 0 1647000 -389.48925 -389.48925 -1.5490151e-05 -2.779267e-05 1.4821996e-06 -2.0159983e-05 -389.48925 0 1647037 -389.48925 -389.48925 5.4307024e-06 -1.6474013e-05 2.3131622e-05 9.6344989e-06 -389.48925 0 Loop time of 0.371536 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486890179 -389.489246563 -389.489246563 Force two-norm initial, final = 0.422442 4.23559e-08 Force max component initial, final = 0.372705 2.74619e-08 Final line search alpha, max atom move = 1 2.74619e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29904 | 0.29904 | 0.29904 | 0.0 | 80.49 Neigh | 0.022743 | 0.022743 | 0.022743 | 0.0 | 6.12 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 3.54 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.13 Other | | 0.03603 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 83 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 : 1647037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647037 -389.53468 -389.53468 -57.588439 71.836324 -16.338015 -228.26363 -389.53468 0 1647100 -389.53548 -389.53548 -5.8845898 -2.609998 -2.432529 -12.611242 -389.53548 0 1647200 -389.53549 -389.53549 -4.0146794 -5.7132644 -6.1554763 -0.17529755 -389.53549 0 1647300 -389.53549 -389.53549 -1.6860827 -1.1125215 -3.5680333 -0.37769339 -389.53549 0 1647400 -389.5355 -389.5355 -4.7506765 -7.5378801 -5.5194862 -1.1946634 -389.5355 0 1647500 -389.5355 -389.5355 0.19026193 0.19718626 0.22919357 0.14440597 -389.5355 0 1647600 -389.5355 -389.5355 -0.045965714 -0.12280588 -0.090807521 0.075716255 -389.5355 0 1647700 -389.5355 -389.5355 -0.0054054028 0.00053873611 -0.088468775 0.07171383 -389.5355 0 1647800 -389.5355 -389.5355 0.0071136365 0.0011095637 0.021634904 -0.0014035585 -389.5355 0 1647900 -389.5355 -389.5355 5.5640507e-05 -2.9717563e-06 0.00015136824 1.852504e-05 -389.5355 0 1648000 -389.5355 -389.5355 -2.6152675e-06 -8.3964342e-06 3.4525387e-06 -2.901907e-06 -389.5355 0 1648100 -389.5355 -389.5355 9.5411607e-07 1.0220663e-06 1.0331516e-06 8.0713031e-07 -389.5355 0 1648200 -389.5355 -389.5355 -1.8527816e-08 -1.478568e-08 -2.4412915e-08 -1.6384854e-08 -389.5355 0 1648229 -389.5355 -389.5355 1.6239327e-09 4.4161771e-10 1.5988933e-09 2.8312871e-09 -389.5355 0 Loop time of 0.64568 on 1 procs for 1192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534680271 -389.535498886 -389.535498886 Force two-norm initial, final = 0.299267 1.04023e-11 Force max component initial, final = 0.270976 3.36167e-12 Final line search alpha, max atom move = 1 3.36167e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5368 | 0.5368 | 0.5368 | 0.0 | 83.14 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.25 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 3.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.14 Other | | 0.06481 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1648229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648229 -389.5472 -389.5472 33.112501 79.329003 44.963779 -24.955279 -389.5472 0 1648300 -389.54721 -389.54721 0.48575081 0.11946676 1.2016626 0.1361231 -389.54721 0 1648400 -389.54721 -389.54721 0.3194821 0.72841476 -0.1495185 0.37955005 -389.54721 0 1648500 -389.54721 -389.54721 0.1040984 0.19811182 0.070444296 0.043739078 -389.54721 0 1648600 -389.54721 -389.54721 0.18705794 0.21496948 0.17968365 0.16652069 -389.54721 0 1648700 -389.54721 -389.54721 0.00067894984 0.0079841803 -0.0058515274 -9.5803364e-05 -389.54721 0 1648800 -389.54721 -389.54721 3.4531938e-05 4.0973086e-05 3.069286e-05 3.1929868e-05 -389.54721 0 1648900 -389.54721 -389.54721 1.2677818e-06 1.4228718e-06 1.1066475e-06 1.2738261e-06 -389.54721 0 1648985 -389.54721 -389.54721 3.2379336e-08 -3.4155379e-09 9.5543579e-09 9.0999189e-08 -389.54721 0 Loop time of 0.395464 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547196874 -389.547212053 -389.547212053 Force two-norm initial, final = 0.112892 1.09442e-10 Force max component initial, final = 0.0941648 1.08029e-10 Final line search alpha, max atom move = 1 1.08029e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33947 | 0.33947 | 0.33947 | 0.0 | 85.84 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.28 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 3.31 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.04114 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 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 : 1648985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648985 -389.528 -389.528 92.294957 45.421298 70.925079 160.53849 -389.528 0 1649000 -389.5285 -389.5285 -2.4345952 -9.5016549 4.9871567 -2.7892875 -389.5285 0 1649100 -389.52855 -389.52855 0.31283941 0.50231225 0.28861845 0.14758753 -389.52855 0 1649200 -389.52855 -389.52855 -0.017057485 0.26641247 -0.068605453 -0.24897948 -389.52855 0 1649300 -389.52855 -389.52855 -1.4969164e-05 -0.0022617888 0.002796538 -0.00057965674 -389.52855 0 1649372 -389.52855 -389.52855 7.7818992e-06 0.00074471975 -0.00082365424 0.00010228019 -389.52855 0 Loop time of 0.212352 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528001215 -389.528547891 -389.528547891 Force two-norm initial, final = 0.231398 1.40241e-06 Force max component initial, final = 0.190569 9.77819e-07 Final line search alpha, max atom move = 1 9.77819e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17575 | 0.17575 | 0.17575 | 0.0 | 82.76 Neigh | 0.0073993 | 0.0073993 | 0.0073993 | 0.0 | 3.48 Comm | 0.0073695 | 0.0073695 | 0.0073695 | 0.0 | 3.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.13 Other | | 0.0215 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1649372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649372 -389.48585 -389.48585 88.590882 5.0636299 70.311598 190.39742 -389.48585 0 1649400 -389.48679 -389.48679 -17.772575 -34.793368 -24.886017 6.3616594 -389.48679 0 1649500 -389.48683 -389.48683 1.0856458 0.84668966 1.0003397 1.4099082 -389.48683 0 1649600 -389.48683 -389.48683 0.24864777 0.20666732 0.20064645 0.33862956 -389.48683 0 1649677 -389.48683 -389.48683 0.045659154 0.013133665 0.12011657 0.0037272289 -389.48683 0 Loop time of 0.169628 on 1 procs for 305 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 = -389.485847638 -389.486832116 -389.486832116 Force two-norm initial, final = 0.269551 0.000160469 Force max component initial, final = 0.226041 0.000142617 Final line search alpha, max atom move = 1 0.000142617 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13669 | 0.13669 | 0.13669 | 0.0 | 80.58 Neigh | 0.0095503 | 0.0095503 | 0.0095503 | 0.0 | 5.63 Comm | 0.0061095 | 0.0061095 | 0.0061095 | 0.0 | 3.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.15 Other | | 0.01699 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1649677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649677 -389.42914 -389.42914 109.36729 -35.874142 80.55967 283.41635 -389.42914 0 1649700 -389.43051 -389.43051 -10.818538 -25.188662 -5.2928476 -1.9741048 -389.43051 0 1649800 -389.43062 -389.43062 2.0767508 5.4367479 0.28334936 0.51015502 -389.43062 0 1649900 -389.43062 -389.43062 1.222356 0.050723971 0.8595143 2.7568296 -389.43062 0 1650000 -389.43062 -389.43062 1.4851741 2.2239273 -0.11270829 2.3443032 -389.43062 0 1650100 -389.43062 -389.43062 -0.29074239 -0.33263662 -0.74365084 0.20406029 -389.43062 0 1650200 -389.43062 -389.43062 -0.22600163 -0.23837165 -0.3863377 -0.053295537 -389.43062 0 1650300 -389.43062 -389.43062 -0.12285468 -0.11899562 -0.29671114 0.047142731 -389.43062 0 1650400 -389.43062 -389.43062 -0.0057198564 0.042419588 -0.085335756 0.025756599 -389.43062 0 1650500 -389.43062 -389.43062 -6.0090514e-05 0.00074945895 -0.00094952185 1.9791362e-05 -389.43062 0 1650544 -389.43062 -389.43062 3.3033267e-05 3.7818985e-05 3.1668823e-05 2.9611994e-05 -389.43062 0 Loop time of 0.466285 on 1 procs for 867 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 = -389.429142284 -389.430622661 -389.430622661 Force two-norm initial, final = 0.380292 9.80171e-08 Force max component initial, final = 0.336516 4.49174e-08 Final line search alpha, max atom move = 1 4.49174e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38808 | 0.38808 | 0.38808 | 0.0 | 83.23 Neigh | 0.01278 | 0.01278 | 0.01278 | 0.0 | 2.74 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.48 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.14 Other | | 0.04846 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1650544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650544 -389.36685 -389.36685 104.88936 -70.115515 66.319263 318.46433 -389.36685 0 1650600 -389.36838 -389.36838 -2.3451105 7.119962 -11.292961 -2.8623322 -389.36838 0 1650700 -389.36843 -389.36843 -0.41469148 -0.77261688 -0.65897125 0.1875137 -389.36843 0 1650800 -389.36843 -389.36843 -0.66865044 -0.095521144 -1.033126 -0.87730415 -389.36843 0 1650900 -389.36843 -389.36843 -0.023360675 -0.05050621 0.087391255 -0.10696707 -389.36843 0 1650984 -389.36843 -389.36843 0.014079008 0.0076804422 0.014903365 0.019653215 -389.36843 0 Loop time of 0.24958 on 1 procs for 440 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 = -389.366846642 -389.368427275 -389.368427275 Force two-norm initial, final = 0.42064 3.44713e-05 Force max component initial, final = 0.378192 2.33356e-05 Final line search alpha, max atom move = 1 2.33356e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19657 | 0.19657 | 0.19657 | 0.0 | 78.76 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 7.81 Comm | 0.0089846 | 0.0089846 | 0.0089846 | 0.0 | 3.60 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.12 Other | | 0.02416 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1650984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650984 -389.42752 -389.42752 -74.132456 -13.047756 49.457923 -258.80753 -389.42752 0 1651000 -389.42859 -389.42859 -45.969084 -65.638381 -63.208579 -9.0602914 -389.42859 0 1651100 -389.42876 -389.42876 -15.111172 -8.4503118 -12.895995 -23.987209 -389.42876 0 1651200 -389.42876 -389.42876 0.019455708 -0.33212814 -0.31760499 0.70810025 -389.42876 0 1651300 -389.42876 -389.42876 -0.025095181 -0.0081232158 -0.047109387 -0.020052939 -389.42876 0 1651400 -389.42876 -389.42876 0.010669265 0.0090457544 0.012639217 0.010322825 -389.42876 0 1651500 -389.42876 -389.42876 0.00013795894 9.3944538e-05 8.081891e-05 0.00023911337 -389.42876 0 1651600 -389.42876 -389.42876 2.0988619e-09 1.752303e-08 -3.265009e-08 2.1423645e-08 -389.42876 0 1651700 -389.42876 -389.42876 -1.0430446e-07 -8.4822352e-08 -1.153679e-07 -1.1272312e-07 -389.42876 0 1651712 -389.42876 -389.42876 -4.1473911e-09 -4.1197893e-09 -3.9427524e-09 -4.3796317e-09 -389.42876 0 Loop time of 0.407712 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427523291 -389.428761603 -389.428761603 Force two-norm initial, final = 0.335804 1.2084e-11 Force max component initial, final = 0.307396 5.20271e-12 Final line search alpha, max atom move = 1 5.20271e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32479 | 0.32479 | 0.32479 | 0.0 | 79.66 Neigh | 0.027891 | 0.027891 | 0.027891 | 0.0 | 6.84 Comm | 0.014631 | 0.014631 | 0.014631 | 0.0 | 3.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.12 Other | | 0.03982 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 98 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 : 1651712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651712 -389.37277 -389.37277 38.91033 -145.86462 32.579752 230.01585 -389.37277 0 1651800 -389.37358 -389.37358 -2.497501 3.4348971 -14.388397 3.4609969 -389.37358 0 1651900 -389.37359 -389.37359 -0.38211503 0.23770015 -0.95540743 -0.42863782 -389.37359 0 1652000 -389.37359 -389.37359 0.0068717524 0.0062661224 0.0081002505 0.0062488842 -389.37359 0 1652100 -389.37359 -389.37359 0.0014543772 0.022182501 0.0053463834 -0.023165753 -389.37359 0 1652138 -389.37359 -389.37359 -0.016911913 -0.012364615 -0.020732344 -0.01763878 -389.37359 0 Loop time of 0.233581 on 1 procs for 426 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 = -389.372765435 -389.373588342 -389.373588342 Force two-norm initial, final = 0.341371 3.56202e-05 Force max component initial, final = 0.273162 2.46234e-05 Final line search alpha, max atom move = 1 2.46234e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19087 | 0.19087 | 0.19087 | 0.0 | 81.72 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 4.54 Comm | 0.0081732 | 0.0081732 | 0.0081732 | 0.0 | 3.50 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.13 Other | | 0.02358 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652138 -389.32263 -389.32263 40.277029 -119.79995 27.725769 212.90527 -389.32263 0 1652200 -389.32324 -389.32324 -5.4927879 -6.9890902 -0.8122267 -8.6770467 -389.32324 0 1652300 -389.32325 -389.32325 -0.1669311 0.46517781 -0.46937961 -0.4965915 -389.32325 0 1652400 -389.32325 -389.32325 -0.39856273 -0.38334734 -0.48805473 -0.32428612 -389.32325 0 1652500 -389.32325 -389.32325 0.010917151 0.24407367 -0.12094459 -0.090377624 -389.32325 0 1652600 -389.32325 -389.32325 0.052308197 0.040529998 0.057808725 0.058585867 -389.32325 0 1652700 -389.32325 -389.32325 0.0014498355 0.0017816016 0.00031358935 0.0022543155 -389.32325 0 1652800 -389.32325 -389.32325 3.4910258e-05 2.4055616e-05 5.0744782e-05 2.9930376e-05 -389.32325 0 1652900 -389.32325 -389.32325 4.6163893e-06 4.1098222e-06 4.5024352e-06 5.2369104e-06 -389.32325 0 1653000 -389.32325 -389.32325 3.8093193e-08 6.518817e-08 2.5491225e-08 2.3600183e-08 -389.32325 0 1653100 -389.32325 -389.32325 -5.2910553e-09 -2.95342e-09 -6.6993846e-09 -6.2203614e-09 -389.32325 0 1653163 -389.32325 -389.32325 1.0753018e-09 6.103918e-09 -9.3922339e-10 -1.9387891e-09 -389.32325 0 Loop time of 0.544705 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322631207 -389.323254587 -389.323254587 Force two-norm initial, final = 0.304892 8.13206e-12 Force max component initial, final = 0.25286 7.25096e-12 Final line search alpha, max atom move = 1 7.25096e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45627 | 0.45627 | 0.45627 | 0.0 | 83.76 Neigh | 0.013188 | 0.013188 | 0.013188 | 0.0 | 2.42 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 3.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.14 Other | | 0.05577 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1653163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653163 -389.28137 -389.28137 97.054355 15.121547 38.060271 237.98125 -389.28137 0 1653200 -389.28198 -389.28198 -3.8441314 2.5700085 -2.4438322 -11.65857 -389.28198 0 1653300 -389.28203 -389.28203 0.14355494 -0.09831453 -0.30957705 0.8385564 -389.28203 0 1653400 -389.28203 -389.28203 0.28105546 0.11303206 0.33447438 0.39565994 -389.28203 0 1653500 -389.28203 -389.28203 -0.0028330593 -0.0034491605 -0.0036322447 -0.0014177728 -389.28203 0 1653600 -389.28203 -389.28203 0.0015732006 0.0016012737 0.0016410472 0.0014772808 -389.28203 0 1653700 -389.28203 -389.28203 -1.3812074e-08 -3.5193629e-07 6.0842294e-07 -2.9792287e-07 -389.28203 0 1653800 -389.28203 -389.28203 4.3399532e-08 -6.1913378e-08 1.9038577e-08 1.730734e-07 -389.28203 0 1653879 -389.28203 -389.28203 9.198683e-10 1.9018813e-09 6.6885628e-09 -5.8308392e-09 -389.28203 0 Loop time of 0.392976 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281373601 -389.282030284 -389.282030284 Force two-norm initial, final = 0.299784 1.1522e-11 Force max component initial, final = 0.282663 7.94616e-12 Final line search alpha, max atom move = 1 7.94616e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32064 | 0.32064 | 0.32064 | 0.0 | 81.59 Neigh | 0.018843 | 0.018843 | 0.018843 | 0.0 | 4.79 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.47 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.13 Other | | 0.03925 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 66 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 : 1653879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653879 -389.25184 -389.25184 89.175902 36.883807 21.831634 208.81227 -389.25184 0 1653900 -389.2522 -389.2522 -45.651825 -74.454291 -11.538883 -50.962301 -389.2522 0 1654000 -389.25227 -389.25227 0.71894322 -0.48363406 0.978736 1.6617277 -389.25227 0 1654100 -389.25227 -389.25227 0.42728704 0.2458932 0.69334764 0.34262028 -389.25227 0 1654200 -389.25227 -389.25227 0.17493509 0.33031167 -0.043705434 0.23819905 -389.25227 0 1654300 -389.25227 -389.25227 -0.22048623 -0.25484649 -0.28029899 -0.12631321 -389.25227 0 1654400 -389.25227 -389.25227 0.02060059 0.023344343 0.019936978 0.018520448 -389.25227 0 1654500 -389.25227 -389.25227 -0.0020018644 -0.00022389991 -0.0025172006 -0.0032644927 -389.25227 0 1654600 -389.25227 -389.25227 -6.7673198e-05 -7.2998327e-05 -6.7914469e-05 -6.2106799e-05 -389.25227 0 1654700 -389.25227 -389.25227 -3.9326637e-06 -4.3242446e-06 -3.449647e-06 -4.0240994e-06 -389.25227 0 1654705 -389.25227 -389.25227 3.8984155e-08 4.0570288e-06 -3.8266638e-06 -1.1341254e-07 -389.25227 0 Loop time of 0.432431 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251837304 -389.252273214 -389.252273214 Force two-norm initial, final = 0.262392 6.65548e-09 Force max component initial, final = 0.248054 4.8199e-09 Final line search alpha, max atom move = 1 4.8199e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36654 | 0.36654 | 0.36654 | 0.0 | 84.76 Neigh | 0.0057209 | 0.0057209 | 0.0057209 | 0.0 | 1.32 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 3.38 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.14 Other | | 0.04484 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 20 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 : 1654705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654705 -389.23163 -389.23163 96.87049 109.86825 10.502447 170.24078 -389.23163 0 1654800 -389.23189 -389.23189 0.35893309 0.34080334 0.49873761 0.23725833 -389.23189 0 1654900 -389.23189 -389.23189 0.34419487 0.27891804 0.43559192 0.31807464 -389.23189 0 1655000 -389.23189 -389.23189 0.0039946328 0.0022013423 -0.0027591239 0.01254168 -389.23189 0 1655100 -389.23189 -389.23189 -0.004922856 -0.004547447 -0.0052149918 -0.0050061293 -389.23189 0 1655200 -389.23189 -389.23189 -1.0679617e-06 -5.3728158e-06 -1.9450771e-05 2.1619702e-05 -389.23189 0 1655206 -389.23189 -389.23189 -1.4094416e-06 2.7658983e-05 -7.3529286e-06 -2.4534379e-05 -389.23189 0 Loop time of 0.268743 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231628096 -389.231886677 -389.231886677 Force two-norm initial, final = 0.245945 5.14911e-08 Force max component initial, final = 0.202259 3.28614e-08 Final line search alpha, max atom move = 1 3.28614e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22303 | 0.22303 | 0.22303 | 0.0 | 82.99 Neigh | 0.0082734 | 0.0082734 | 0.0082734 | 0.0 | 3.08 Comm | 0.0093842 | 0.0093842 | 0.0093842 | 0.0 | 3.49 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.13 Other | | 0.02765 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1655206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655206 -389.22064 -389.22064 61.666661 53.777973 2.321095 128.90092 -389.22064 0 1655300 -389.22074 -389.22074 -0.088161181 -0.020259095 -0.17297098 -0.071253471 -389.22074 0 1655400 -389.22074 -389.22074 -0.043714628 -0.070868414 -0.040464788 -0.019810684 -389.22074 0 1655500 -389.22074 -389.22074 -0.0053955415 -0.0058189557 -0.0021022314 -0.0082654374 -389.22074 0 1655600 -389.22074 -389.22074 -5.7873789e-05 -0.00028028147 -0.0001423928 0.0002490529 -389.22074 0 1655700 -389.22074 -389.22074 -3.5023457e-07 1.8161636e-05 -4.259113e-06 -1.4953227e-05 -389.22074 0 1655800 -389.22074 -389.22074 -1.5606984e-09 -3.9086768e-09 -2.1777028e-09 1.4042845e-09 -389.22074 0 1655822 -389.22074 -389.22074 2.7487829e-09 2.2735633e-09 1.2458205e-08 -6.4854197e-09 -389.22074 0 Loop time of 0.338978 on 1 procs for 616 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 = -389.220639792 -389.220739778 -389.220739778 Force two-norm initial, final = 0.16757 2.08175e-11 Force max component initial, final = 0.153164 1.48056e-11 Final line search alpha, max atom move = 1 1.48056e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28412 | 0.28412 | 0.28412 | 0.0 | 83.82 Neigh | 0.0085304 | 0.0085304 | 0.0085304 | 0.0 | 2.52 Comm | 0.011469 | 0.011469 | 0.011469 | 0.0 | 3.38 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.0343 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 29 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 : 1655822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655822 -389.21517 -389.21517 -19.430193 -107.49707 -23.899354 73.105844 -389.21517 0 1655900 -389.21522 -389.21522 0.79870992 0.88798983 1.0784857 0.42965422 -389.21522 0 1656000 -389.21522 -389.21522 0.609765 0.96227883 0.24399149 0.62302468 -389.21522 0 1656100 -389.21522 -389.21522 0.26434468 0.51118836 0.48196197 -0.20011629 -389.21522 0 1656200 -389.21522 -389.21522 0.029825815 -0.0032837147 0.16664678 -0.073885615 -389.21522 0 1656300 -389.21522 -389.21522 0.19230269 0.1607005 0.19910376 0.21710379 -389.21522 0 1656400 -389.21522 -389.21522 -0.031052793 0.033665335 -0.05481331 -0.072010405 -389.21522 0 1656500 -389.21522 -389.21522 -0.020452704 0.0054516122 0.0058909593 -0.072700685 -389.21522 0 1656502 -389.21522 -389.21522 -0.0017006934 -0.0026287505 -0.020673591 0.018200261 -389.21522 0 Loop time of 0.366424 on 1 procs for 680 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 = -389.215170564 -389.215217856 -389.215217856 Force two-norm initial, final = 0.157996 4.97146e-05 Force max component initial, final = 0.127742 2.4567e-05 Final line search alpha, max atom move = 1 2.4567e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31277 | 0.31277 | 0.31277 | 0.0 | 85.36 Neigh | 0.0035765 | 0.0035765 | 0.0035765 | 0.0 | 0.98 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.13 Other | | 0.03744 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1656502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656502 -389.21988 -389.21988 -5.2422779 -62.031829 -17.140739 63.445734 -389.21988 0 1656600 -389.21996 -389.21996 0.44041033 0.6453014 -0.060762411 0.736692 -389.21996 0 1656700 -389.21996 -389.21996 0.0019449896 -0.024019907 -0.0057883357 0.035643211 -389.21996 0 1656800 -389.21996 -389.21996 -0.00011027599 -0.00027340781 -0.00037924977 0.00032182962 -389.21996 0 1656900 -389.21996 -389.21996 -2.5125872e-05 5.2984056e-05 -0.00010290292 -2.545875e-05 -389.21996 0 1657000 -389.21996 -389.21996 -7.9006074e-08 3.1934274e-08 -2.0250162e-08 -2.4870233e-07 -389.21996 0 1657100 -389.21996 -389.21996 -3.1467057e-09 -7.9294508e-09 -4.3053068e-09 2.7946404e-09 -389.21996 0 1657120 -389.21996 -389.21996 -1.2077179e-08 -1.5973573e-08 -1.2310867e-08 -7.9470971e-09 -389.21996 0 Loop time of 0.333856 on 1 procs for 618 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 = -389.219880786 -389.219959665 -389.219959665 Force two-norm initial, final = 0.112483 2.58877e-11 Force max component initial, final = 0.0753934 1.89834e-11 Final line search alpha, max atom move = 1 1.89834e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28397 | 0.28397 | 0.28397 | 0.0 | 85.06 Neigh | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 1.39 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 3.29 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.13 Other | | 0.03374 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1657120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657120 -389.23436 -389.23436 -11.537532 -49.474042 -28.49888 43.360326 -389.23436 0 1657200 -389.23451 -389.23451 -0.21578669 1.1613763 -2.0906788 0.28194246 -389.23451 0 1657300 -389.23451 -389.23451 0.04081352 0.042614145 0.042522182 0.037304234 -389.23451 0 1657400 -389.23451 -389.23451 0.15907443 -0.013720348 0.39319964 0.097744002 -389.23451 0 1657500 -389.23451 -389.23451 -0.0018311001 -0.0033635329 -0.0014818724 -0.00064789483 -389.23451 0 1657580 -389.23451 -389.23451 1.1535538e-06 -2.5122294e-05 2.4706974e-05 3.8759811e-06 -389.23451 0 Loop time of 0.252326 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 = -389.234357839 -389.234509485 -389.234509485 Force two-norm initial, final = 0.0992822 1.91267e-07 Force max component initial, final = 0.0587907 5.04544e-08 Final line search alpha, max atom move = 1 5.04544e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21305 | 0.21305 | 0.21305 | 0.0 | 84.43 Neigh | 0.0052245 | 0.0052245 | 0.0052245 | 0.0 | 2.07 Comm | 0.0083168 | 0.0083168 | 0.0083168 | 0.0 | 3.30 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.12 Other | | 0.02538 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1657580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657580 -389.26081 -389.26081 21.373062 30.595991 -26.656706 60.179901 -389.26081 0 1657600 -389.26099 -389.26099 5.3544883 18.040067 5.7645155 -7.7411181 -389.26099 0 1657700 -389.261 -389.261 0.010516393 0.055457492 0.021561375 -0.045469688 -389.261 0 1657800 -389.261 -389.261 -0.048981225 -0.055829588 -0.04836543 -0.042748658 -389.261 0 1657900 -389.261 -389.261 -0.00087153365 -0.0010450981 -0.0006477639 -0.00092173898 -389.261 0 1657965 -389.261 -389.261 0.0019602715 -2.4316307e-05 0.00017221765 0.0057329132 -389.261 0 Loop time of 0.210135 on 1 procs for 385 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 = -389.260812172 -389.260995364 -389.260995364 Force two-norm initial, final = 0.10265 6.8492e-06 Force max component initial, final = 0.0715118 6.81205e-06 Final line search alpha, max atom move = 1 6.81205e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17725 | 0.17725 | 0.17725 | 0.0 | 84.35 Neigh | 0.0046747 | 0.0046747 | 0.0046747 | 0.0 | 2.22 Comm | 0.0069864 | 0.0069864 | 0.0069864 | 0.0 | 3.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.13 Other | | 0.02092 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657965 -389.29645 -389.29645 71.820011 123.70752 -10.568183 102.32069 -389.29645 0 1658000 -389.29666 -389.29666 -10.397494 -20.8998 -22.588236 12.295556 -389.29666 0 1658100 -389.29667 -389.29667 0.5835347 0.52045095 0.47112911 0.75902404 -389.29667 0 1658200 -389.29667 -389.29667 -0.029626336 0.0083552587 -0.082804446 -0.01442982 -389.29667 0 1658267 -389.29667 -389.29667 0.00080726521 0.00034173816 0.0047264778 -0.0026464203 -389.29667 0 Loop time of 0.163897 on 1 procs for 302 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296452516 -389.296671157 -389.296671157 Force two-norm initial, final = 0.199381 1.30507e-05 Force max component initial, final = 0.147006 5.61769e-06 Final line search alpha, max atom move = 1 5.61769e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13892 | 0.13892 | 0.13892 | 0.0 | 84.76 Neigh | 0.0028965 | 0.0028965 | 0.0028965 | 0.0 | 1.77 Comm | 0.0053961 | 0.0053961 | 0.0053961 | 0.0 | 3.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.14 Other | | 0.01642 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1658267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658267 -389.33637 -389.33637 30.474168 103.38128 -18.851857 6.8930835 -389.33637 0 1658300 -389.33666 -389.33666 -0.18150657 -0.11826117 -0.23157177 -0.19468675 -389.33666 0 1658393 -389.33666 -389.33666 -0.0001456654 0.00046062233 0.0001393367 -0.0010369552 -389.33666 0 Loop time of 0.067111 on 1 procs for 126 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 = -389.336373416 -389.336660277 -389.336660277 Force two-norm initial, final = 0.142445 8.67774e-06 Force max component initial, final = 0.122864 1.73105e-06 Final line search alpha, max atom move = 1 1.73105e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057999 | 0.057999 | 0.057999 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 3.18 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.01 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.15 Other | | 0.00687 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658393 -389.37461 -389.37461 -115.55243 -26.06228 -45.831506 -274.76349 -389.37461 0 1658400 -389.37529 -389.37529 -24.821229 -22.266139 -23.263788 -28.93376 -389.37529 0 1658500 -389.37576 -389.37576 -3.5688724 0.41231444 -5.3223956 -5.796536 -389.37576 0 1658600 -389.37576 -389.37576 -1.4480294 -1.8050855 -1.4017528 -1.1372499 -389.37576 0 1658700 -389.37576 -389.37576 0.021488405 -0.006132731 0.035505951 0.035091994 -389.37576 0 1658800 -389.37576 -389.37576 -0.0013341155 -0.0010962687 -0.0013972245 -0.0015088533 -389.37576 0 1658900 -389.37576 -389.37576 -9.1922555e-06 -4.2417674e-05 7.7094984e-06 7.1314088e-06 -389.37576 0 1659000 -389.37576 -389.37576 1.999073e-07 2.5593807e-07 6.0136169e-08 2.8364766e-07 -389.37576 0 1659100 -389.37576 -389.37576 -4.8533204e-08 -5.6167121e-08 -3.0813739e-08 -5.8618751e-08 -389.37576 0 1659165 -389.37576 -389.37576 -7.0538327e-10 -1.8226207e-09 -1.7951972e-09 1.5016681e-09 -389.37576 0 Loop time of 0.440385 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374607958 -389.375764959 -389.375764959 Force two-norm initial, final = 0.345273 6.30675e-12 Force max component initial, final = 0.326553 2.16556e-12 Final line search alpha, max atom move = 1 2.16556e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36192 | 0.36192 | 0.36192 | 0.0 | 82.18 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 4.32 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 3.43 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.14 Other | | 0.04365 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1659165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659165 -389.41021 -389.41021 -122.94095 -47.443062 -45.616875 -275.76292 -389.41021 0 1659200 -389.41113 -389.41113 -9.8339959 -10.521361 -4.7536408 -14.226986 -389.41113 0 1659300 -389.41126 -389.41126 2.3182452 2.314364 3.2784418 1.3619297 -389.41126 0 1659400 -389.41126 -389.41126 -0.20697092 -0.15789578 -0.30609397 -0.15692301 -389.41126 0 1659500 -389.41126 -389.41126 -0.12744281 -0.2923153 -0.075855652 -0.014157464 -389.41126 0 1659600 -389.41126 -389.41126 0.1844155 0.16430781 0.24420807 0.14473063 -389.41126 0 1659700 -389.41126 -389.41126 0.011549455 0.027274128 0.010268112 -0.0028938758 -389.41126 0 1659800 -389.41126 -389.41126 0.053081709 0.051021752 0.065280243 0.042943131 -389.41126 0 1659900 -389.41126 -389.41126 -0.0013030962 -0.00063723786 -0.00058972226 -0.0026823284 -389.41126 0 1660000 -389.41126 -389.41126 -0.0051906484 -0.0052712568 -0.0050095513 -0.0052911371 -389.41126 0 1660100 -389.41126 -389.41126 -2.991531e-07 -7.492011e-06 1.0074134e-05 -3.479582e-06 -389.41126 0 1660162 -389.41126 -389.41126 -1.4165891e-08 -5.2723568e-07 -2.0223768e-07 6.8697569e-07 -389.41126 0 Loop time of 0.564592 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410210235 -389.411260164 -389.411260164 Force two-norm initial, final = 0.34772 1.68393e-09 Force max component initial, final = 0.327666 8.16378e-10 Final line search alpha, max atom move = 1 8.16378e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46663 | 0.46663 | 0.46663 | 0.0 | 82.65 Neigh | 0.022486 | 0.022486 | 0.022486 | 0.0 | 3.98 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 3.39 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.13 Other | | 0.05549 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 1660162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660162 -389.43463 -389.43463 -58.438592 -29.283089 -36.626772 -109.40592 -389.43463 0 1660200 -389.43491 -389.43491 -7.4585556 -11.198961 -1.6283258 -9.5483803 -389.43491 0 1660300 -389.43493 -389.43493 -0.19076925 -0.46552106 -0.17947055 0.072683859 -389.43493 0 1660400 -389.43493 -389.43493 -0.0020463839 -0.040369252 -0.060691898 0.094921998 -389.43493 0 1660500 -389.43493 -389.43493 -3.0241684e-05 -0.00011280063 0.00017137131 -0.00014929573 -389.43493 0 1660524 -389.43493 -389.43493 7.7624486e-07 -5.7420044e-07 1.5121307e-06 1.3908043e-06 -389.43493 0 Loop time of 0.211985 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434629034 -389.434926899 -389.434926899 Force two-norm initial, final = 0.150756 3.80927e-07 Force max component initial, final = 0.129969 1.05788e-07 Final line search alpha, max atom move = 1 1.05788e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16984 | 0.16984 | 0.16984 | 0.0 | 80.12 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 6.66 Comm | 0.0074937 | 0.0074937 | 0.0074937 | 0.0 | 3.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.12 Other | | 0.02025 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1660524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660524 -389.44068 -389.44068 -52.077445 -47.80905 -43.726999 -64.696287 -389.44068 0 1660600 -389.44076 -389.44076 0.3058507 0.46699159 0.47675358 -0.026193065 -389.44076 0 1660700 -389.44076 -389.44076 0.023676366 0.12928585 -0.051782798 -0.0064739486 -389.44076 0 1660800 -389.44076 -389.44076 7.5368131e-05 0.00015100617 0.00026439637 -0.00018929814 -389.44076 0 1660812 -389.44076 -389.44076 0.00017533882 -0.0031017258 0.0031153253 0.0005124169 -389.44076 0 Loop time of 0.168764 on 1 procs for 288 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 = -389.440681441 -389.440763999 -389.440763999 Force two-norm initial, final = 0.110965 5.75514e-06 Force max component initial, final = 0.0768478 3.70011e-06 Final line search alpha, max atom move = 1 3.70011e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1358 | 0.1358 | 0.1358 | 0.0 | 80.46 Neigh | 0.011146 | 0.011146 | 0.011146 | 0.0 | 6.60 Comm | 0.0057917 | 0.0057917 | 0.0057917 | 0.0 | 3.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.11 Other | | 0.0158 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660812 -389.42528 -389.42528 -96.92478 -112.82108 -41.994824 -135.95843 -389.42528 0 1660900 -389.42538 -389.42538 -0.32631004 0.28711235 -1.380678 0.11463555 -389.42538 0 1661000 -389.42538 -389.42538 -0.21508616 -0.30734239 -0.14248522 -0.19543086 -389.42538 0 1661100 -389.42538 -389.42538 -0.021763204 -0.046455051 -0.017701815 -0.0011327472 -389.42538 0 1661200 -389.42538 -389.42538 0.0034120005 0.05210967 0.040879348 -0.082753016 -389.42538 0 1661300 -389.42538 -389.42538 0.014606682 0.015609051 0.012776907 0.015434089 -389.42538 0 1661400 -389.42538 -389.42538 6.7860789e-05 0.00010704641 0.00037129543 -0.00027475947 -389.42538 0 1661500 -389.42538 -389.42538 1.6815598e-06 3.8333235e-06 2.8290854e-06 -1.6177295e-06 -389.42538 0 1661600 -389.42538 -389.42538 1.4866595e-06 1.3958848e-06 1.6405882e-06 1.4235056e-06 -389.42538 0 1661672 -389.42538 -389.42538 -1.0131065e-10 3.1131172e-10 -1.4573963e-09 8.4215258e-10 -389.42538 0 Loop time of 0.472866 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425281591 -389.425379228 -389.425379228 Force two-norm initial, final = 0.216418 5.28282e-12 Force max component initial, final = 0.161478 1.73068e-12 Final line search alpha, max atom move = 1 1.73068e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4016 | 0.4016 | 0.4016 | 0.0 | 84.93 Neigh | 0.0080853 | 0.0080853 | 0.0080853 | 0.0 | 1.71 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 3.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.13 Other | | 0.04704 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1661672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661672 -389.37985 -389.37985 15.310308 -35.076329 -2.7338117 83.741064 -389.37985 0 1661700 -389.38057 -389.38057 -26.158236 -32.537223 -26.779956 -19.157528 -389.38057 0 1661800 -389.38058 -389.38058 0.34773138 0.21808771 0.18041418 0.64469223 -389.38058 0 1661900 -389.38058 -389.38058 0.23185854 -0.11630525 0.10155963 0.71032123 -389.38058 0 1662000 -389.38058 -389.38058 0.17474336 0.15099436 0.26525624 0.10797949 -389.38058 0 1662100 -389.38058 -389.38058 0.039943703 0.040192437 0.036072406 0.043566266 -389.38058 0 1662200 -389.38058 -389.38058 -3.5787035e-06 0.00014812902 -0.0001251394 -3.3725724e-05 -389.38058 0 1662271 -389.38058 -389.38058 7.3898356e-08 1.2800554e-07 -3.0593491e-08 1.2428302e-07 -389.38058 0 Loop time of 0.355454 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 = -389.379849138 -389.380578135 -389.380578135 Force two-norm initial, final = 0.154665 1.33279e-09 Force max component initial, final = 0.0994465 3.58566e-10 Final line search alpha, max atom move = 1 3.58566e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30653 | 0.30653 | 0.30653 | 0.0 | 86.23 Neigh | 0.0051391 | 0.0051391 | 0.0051391 | 0.0 | 1.45 Comm | 0.010647 | 0.010647 | 0.010647 | 0.0 | 3.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03265 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1662271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662271 -389.30478 -389.30478 187.69889 105.99194 53.505889 403.59885 -389.30478 0 1662300 -389.3078 -389.3078 15.037442 -29.317197 27.672483 46.75704 -389.3078 0 1662400 -389.30791 -389.30791 0.01905618 0.073174089 -0.10440591 0.088400362 -389.30791 0 1662500 -389.30792 -389.30792 1.0069431 1.5821121 2.0985139 -0.65979659 -389.30792 0 1662600 -389.30792 -389.30792 -0.7170003 -0.74476598 -0.81246726 -0.59376768 -389.30792 0 1662700 -389.30792 -389.30792 0.0095298133 0.01468636 0.056134223 -0.042231143 -389.30792 0 1662800 -389.30792 -389.30792 -0.0006887561 0.0080254004 0.0019575027 -0.012049171 -389.30792 0 1662900 -389.30792 -389.30792 -6.2320648e-06 3.9592161e-06 1.3374739e-06 -2.3992885e-05 -389.30792 0 1663000 -389.30792 -389.30792 -1.8078657e-07 1.5013804e-05 -9.8559557e-06 -5.7002083e-06 -389.30792 0 1663070 -389.30792 -389.30792 2.4557908e-07 2.3972182e-07 3.1310814e-07 1.8390727e-07 -389.30792 0 Loop time of 0.458877 on 1 procs for 799 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 = -389.304780759 -389.307915501 -389.307915501 Force two-norm initial, final = 0.544045 5.1772e-10 Force max component initial, final = 0.479304 3.71909e-10 Final line search alpha, max atom move = 1 3.71909e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37345 | 0.37345 | 0.37345 | 0.0 | 81.38 Neigh | 0.025148 | 0.025148 | 0.025148 | 0.0 | 5.48 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04396 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1663070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663070 -389.20931 -389.20931 300.08009 180.76265 82.331962 637.14565 -389.20931 0 1663100 -389.21488 -389.21488 -45.338935 -56.202937 -54.533091 -25.280777 -389.21488 0 1663200 -389.21517 -389.21517 -2.9696917 2.7298894 -5.646982 -5.9919824 -389.21517 0 1663300 -389.21517 -389.21517 0.42053998 0.3891096 0.35677048 0.51573987 -389.21517 0 1663400 -389.21518 -389.21518 0.059904732 0.063603304 0.12547331 -0.009362417 -389.21518 0 1663500 -389.21518 -389.21518 7.1378102e-05 -0.00036959077 0.00010506179 0.00047866329 -389.21518 0 1663562 -389.21518 -389.21518 0.0014902826 0.00094168611 0.001304179 0.0022249827 -389.21518 0 Loop time of 0.292912 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209313551 -389.215175221 -389.215175221 Force two-norm initial, final = 0.843395 3.26467e-06 Force max component initial, final = 0.756847 2.64282e-06 Final line search alpha, max atom move = 1 2.64282e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22975 | 0.22975 | 0.22975 | 0.0 | 78.44 Neigh | 0.025351 | 0.025351 | 0.025351 | 0.0 | 8.65 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.59 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.13 Other | | 0.02687 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 89 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 : 1663562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663562 -389.09976 -389.09976 319.63436 128.05524 66.679574 764.16827 -389.09976 0 1663600 -389.10718 -389.10718 -11.678644 17.415099 -18.552325 -33.898705 -389.10718 0 1663700 -389.10748 -389.10748 15.831606 4.9752414 42.36775 0.15182715 -389.10748 0 1663800 -389.10751 -389.10751 -0.58625087 -1.3861793 -1.0981686 0.7255953 -389.10751 0 1663900 -389.10751 -389.10751 -0.56857939 0.047948555 -1.0420975 -0.71158926 -389.10751 0 1664000 -389.10751 -389.10751 0.00012824002 -0.011593879 -0.00070016536 0.012678764 -389.10751 0 1664100 -389.10751 -389.10751 0.0017139862 -0.0036548069 0.0025906514 0.0062061141 -389.10751 0 1664112 -389.10751 -389.10751 2.2630809e-06 6.627379e-05 -4.9213589e-05 -1.0270959e-05 -389.10751 0 Loop time of 0.327868 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099764677 -389.107510236 -389.107510236 Force two-norm initial, final = 0.978058 5.29128e-07 Force max component initial, final = 0.908093 1.08367e-07 Final line search alpha, max atom move = 1 1.08367e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.257 | 0.257 | 0.257 | 0.0 | 78.39 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 8.57 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 3.56 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.03065 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 1664112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664112 -388.98372 -388.98372 409.37293 207.17314 137.07265 883.87301 -388.98372 0 1664200 -388.99387 -388.99387 -0.57136567 28.551388 -14.744883 -15.520602 -388.99387 0 1664300 -388.99406 -388.99406 0.97398262 5.6394498 -2.8477677 0.13026582 -388.99406 0 1664400 -388.99407 -388.99407 0.25027707 0.47162289 0.17836512 0.10084319 -388.99407 0 1664500 -388.99407 -388.99407 0.016257793 -0.093762749 0.23599315 -0.093457025 -388.99407 0 1664600 -388.99407 -388.99407 0.10945179 0.093466141 0.1078394 0.12704982 -388.99407 0 1664700 -388.99407 -388.99407 -0.01694563 -0.070976748 -0.0064273675 0.026567224 -388.99407 0 1664800 -388.99407 -388.99407 -0.004715889 0.019606544 -0.0081445482 -0.025609662 -388.99407 0 1664900 -388.99407 -388.99407 0.00048243242 -0.0039824219 0.010856136 -0.0054264173 -388.99407 0 1665000 -388.99407 -388.99407 -8.9818469e-06 -1.2795714e-05 -2.6362799e-05 1.2212973e-05 -388.99407 0 1665100 -388.99407 -388.99407 1.1484679e-06 2.1541031e-06 9.9545621e-07 2.9584439e-07 -388.99407 0 1665200 -388.99407 -388.99407 -1.375916e-07 -2.5647095e-07 -3.0815178e-08 -1.2548868e-07 -388.99407 0 1665226 -388.99407 -388.99407 -1.5412314e-08 -1.5157559e-08 -1.5926568e-08 -1.5152815e-08 -388.99407 0 Loop time of 0.63769 on 1 procs for 1114 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 = -388.983720988 -388.994067183 -388.994067183 Force two-norm initial, final = 1.145 3.74913e-11 Force max component initial, final = 1.05084 1.89464e-11 Final line search alpha, max atom move = 1 1.89464e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52102 | 0.52102 | 0.52102 | 0.0 | 81.70 Neigh | 0.031456 | 0.031456 | 0.031456 | 0.0 | 4.93 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 3.49 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.06204 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14316 Ave neighs/atom = 123.414 Neighbor list builds = 105 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 : 1665226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665226 -388.87615 -388.87615 518.89146 334.57257 237.40179 984.70003 -388.87615 0 1665300 -388.8884 -388.8884 1.5901264 -5.5817933 -3.9595491 14.311721 -388.8884 0 1665400 -388.8887 -388.8887 0.75223856 -0.27567918 1.7705698 0.761825 -388.8887 0 1665500 -388.88871 -388.88871 1.3345711 2.2214968 0.080068695 1.7021479 -388.88871 0 1665600 -388.88871 -388.88871 0.36661706 -0.070683499 0.33005412 0.84048057 -388.88871 0 1665700 -388.88871 -388.88871 0.35330964 -0.14970904 0.44334017 0.76629779 -388.88871 0 1665800 -388.88871 -388.88871 0.44352421 0.39491202 0.46211704 0.47354357 -388.88871 0 1665900 -388.88871 -388.88871 -0.10284425 0.20679155 -0.60061571 0.085291432 -388.88871 0 1666000 -388.88871 -388.88871 -0.0007519855 0.0012598026 -0.0015552431 -0.001960516 -388.88871 0 1666074 -388.88871 -388.88871 -0.00019675213 0.00051075309 -0.0032674168 0.0021664073 -388.88871 0 Loop time of 0.500256 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.876150265 -388.888707208 -388.888707208 Force two-norm initial, final = 1.31801 4.97437e-06 Force max component initial, final = 1.17158 3.8905e-06 Final line search alpha, max atom move = 1 3.8905e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39541 | 0.39541 | 0.39541 | 0.0 | 79.04 Neigh | 0.038934 | 0.038934 | 0.038934 | 0.0 | 7.78 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 3.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04735 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666074 -388.78805 -388.78805 428.01428 342.93764 136.25894 804.84626 -388.78805 0 1666100 -388.7967 -388.7967 -82.258269 -110.518 -113.48475 -22.772052 -388.7967 0 1666200 -388.79798 -388.79798 3.0344786 7.4846254 -1.4967232 3.1155336 -388.79798 0 1666300 -388.79802 -388.79802 0.59864086 0.74336087 0.47189479 0.58066692 -388.79802 0 1666400 -388.79802 -388.79802 0.70204724 0.30862686 0.97605206 0.82146278 -388.79802 0 1666500 -388.79802 -388.79802 -0.019547858 -0.029840564 0.016336313 -0.045139323 -388.79802 0 1666600 -388.79802 -388.79802 0.0033075494 0.044379128 -0.033613107 -0.00084337308 -388.79802 0 1666700 -388.79802 -388.79802 0.073648666 0.070052115 0.087796266 0.063097618 -388.79802 0 1666800 -388.79802 -388.79802 0.0045020576 0.0070494572 0.0079215028 -0.0014647872 -388.79802 0 1666900 -388.79802 -388.79802 -7.7191714e-05 -7.3186451e-05 -7.851385e-05 -7.9874842e-05 -388.79802 0 1667000 -388.79802 -388.79802 -1.3186951e-07 -1.2785447e-07 -4.9709949e-07 2.2934542e-07 -388.79802 0 1667100 -388.79802 -388.79802 -2.4682285e-07 -1.973205e-07 -4.1658853e-07 -1.2655951e-07 -388.79802 0 1667195 -388.79802 -388.79802 2.5801565e-08 3.5024554e-08 8.8896291e-09 3.3490513e-08 -388.79802 0 Loop time of 0.596561 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788046246 -388.798023487 -388.798023487 Force two-norm initial, final = 1.09826 5.98575e-11 Force max component initial, final = 0.958463 4.17402e-11 Final line search alpha, max atom move = 1 4.17402e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47689 | 0.47689 | 0.47689 | 0.0 | 79.94 Neigh | 0.035808 | 0.035808 | 0.035808 | 0.0 | 6.00 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.69 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.15 Other | | 0.06088 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9738 ave 9738 max 9738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9738 Ave neighs/atom = 83.9483 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667195 -388.71306 -388.71306 365.77251 290.65497 114.79326 691.86928 -388.71306 0 1667200 -388.71794 -388.71794 194.01714 142.46991 -82.762939 522.34445 -388.71794 0 1667300 -388.72206 -388.72206 6.9024457 7.8634163 6.856656 5.9872648 -388.72206 0 1667400 -388.7222 -388.7222 0.0010130773 0.033744209 -0.10421743 0.073512456 -388.7222 0 1667500 -388.7222 -388.7222 0.0087033423 0.014355742 0.069328208 -0.057573924 -388.7222 0 1667600 -388.7222 -388.7222 0.0036132574 -0.0011713586 0.0095388897 0.0024722411 -388.7222 0 1667700 -388.7222 -388.7222 0.022979707 0.022855222 0.024862803 0.021221096 -388.7222 0 1667800 -388.7222 -388.7222 0.0064901102 0.00015824487 0.031276795 -0.01196471 -388.7222 0 1667900 -388.7222 -388.7222 2.7831271e-05 -0.0027178646 0.0010400531 0.0017613053 -388.7222 0 1668000 -388.7222 -388.7222 -9.2678364e-06 -1.0355719e-05 -7.3320326e-06 -1.0115758e-05 -388.7222 0 1668100 -388.7222 -388.7222 3.3678008e-07 3.3544968e-07 3.4412059e-07 3.3076999e-07 -388.7222 0 1668200 -388.7222 -388.7222 2.8061131e-08 4.6880873e-08 -2.5797214e-08 6.3099732e-08 -388.7222 0 1668271 -388.7222 -388.7222 -5.3743201e-10 -1.2535146e-09 2.0977182e-09 -2.4564997e-09 -388.7222 0 Loop time of 0.618059 on 1 procs for 1076 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 = -388.713057358 -388.722203932 -388.722203932 Force two-norm initial, final = 0.942203 4.39315e-12 Force max component initial, final = 0.824591 2.92753e-12 Final line search alpha, max atom move = 1 2.92753e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4931 | 0.4931 | 0.4931 | 0.0 | 79.78 Neigh | 0.043069 | 0.043069 | 0.043069 | 0.0 | 6.97 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.52 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.05927 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668271 -388.65651 -388.65651 319.04056 289.72699 108.02848 559.3662 -388.65651 0 1668300 -388.66384 -388.66384 -12.757658 12.110201 -8.0173856 -42.365789 -388.66384 0 1668400 -388.66618 -388.66618 0.4677694 0.59031359 3.891577 -3.0785824 -388.66618 0 1668500 -388.66631 -388.66631 0.97940419 1.4069268 0.66576119 0.8655246 -388.66631 0 1668600 -388.66631 -388.66631 -0.31252933 -0.048876304 -0.15806593 -0.73064575 -388.66631 0 1668700 -388.66631 -388.66631 -0.023780958 -0.04108046 -0.0865626 0.056300184 -388.66631 0 1668800 -388.66631 -388.66631 -0.0028421394 0.0055525824 -0.0031208191 -0.010958181 -388.66631 0 1668900 -388.66631 -388.66631 0.063333461 0.074755209 0.064692935 0.05055224 -388.66631 0 1669000 -388.66631 -388.66631 1.6969531e-06 -1.1820613e-06 1.3993973e-09 6.2715211e-06 -388.66631 0 1669100 -388.66631 -388.66631 9.6254876e-08 -2.9272157e-08 -1.493304e-08 3.3296982e-07 -388.66631 0 1669137 -388.66631 -388.66631 -3.5053831e-08 -4.0565853e-08 -8.1192781e-08 1.6597141e-08 -388.66631 0 Loop time of 0.503609 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 = -388.656511077 -388.666311162 -388.666311162 Force two-norm initial, final = 0.793699 1.1561e-10 Force max component initial, final = 0.667247 9.69806e-11 Final line search alpha, max atom move = 1 9.69806e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39584 | 0.39584 | 0.39584 | 0.0 | 78.60 Neigh | 0.041571 | 0.041571 | 0.041571 | 0.0 | 8.25 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 3.59 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.04738 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14234 ave 14234 max 14234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14234 Ave neighs/atom = 122.707 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669137 -388.6226 -388.6226 223.97722 265.74523 59.326273 346.86017 -388.6226 0 1669200 -388.62799 -388.62799 8.6146911 9.221035 8.4080085 8.2150299 -388.62799 0 1669300 -388.62848 -388.62848 -1.805617 -3.9760996 0.80034643 -2.2410979 -388.62848 0 1669400 -388.62849 -388.62849 -1.1698749 -0.79986654 -1.6078255 -1.1019325 -388.62849 0 1669500 -388.62849 -388.62849 0.47303148 0.35756275 0.3926519 0.66887978 -388.62849 0 1669600 -388.62849 -388.62849 -0.52474192 -0.49353144 -0.6340408 -0.44665353 -388.62849 0 1669700 -388.62849 -388.62849 -4.1848586e-05 -7.0999827e-05 0.00067883951 -0.00073338544 -388.62849 0 1669800 -388.62849 -388.62849 -5.2228132e-05 -5.0544464e-05 0.00032172684 -0.00042786677 -388.62849 0 1669900 -388.62849 -388.62849 -2.1476472e-09 -1.5790323e-07 -1.4018965e-07 2.9164994e-07 -388.62849 0 1670000 -388.62849 -388.62849 4.3443055e-08 5.4136009e-08 1.1845381e-07 -4.2260653e-08 -388.62849 0 1670053 -388.62849 -388.62849 -7.6052002e-08 -1.236735e-07 -7.4599861e-08 -2.9882644e-08 -388.62849 0 Loop time of 0.503021 on 1 procs for 916 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 = -388.622601492 -388.628491913 -388.628491913 Force two-norm initial, final = 0.550907 1.79852e-10 Force max component initial, final = 0.414211 1.47779e-10 Final line search alpha, max atom move = 1 1.47779e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41859 | 0.41859 | 0.41859 | 0.0 | 83.22 Neigh | 0.016562 | 0.016562 | 0.016562 | 0.0 | 3.29 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.05009 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1670053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670053 -388.60174 -388.60174 267.64944 352.90371 12.329856 437.71477 -388.60174 0 1670100 -388.6074 -388.6074 11.334575 103.56485 -41.134946 -28.426185 -388.6074 0 1670200 -388.60865 -388.60865 -2.7594825 -5.1519203 0.38612187 -3.5126491 -388.60865 0 1670300 -388.6089 -388.6089 1.611508 1.4780383 1.5484745 1.8080112 -388.6089 0 1670400 -388.6089 -388.6089 0.038033451 0.00035613136 0.062442382 0.051301841 -388.6089 0 1670500 -388.60891 -388.60891 0.052283632 0.11067743 0.14817956 -0.10200609 -388.60891 0 1670600 -388.60891 -388.60891 -0.018271786 -0.091262172 0.021470955 0.014975859 -388.60891 0 1670700 -388.60891 -388.60891 0.00088778242 -0.00095953169 0.0047289378 -0.0011060588 -388.60891 0 1670766 -388.60891 -388.60891 -1.5522923e-05 -5.5265707e-06 -8.3076669e-06 -3.2734532e-05 -388.60891 0 Loop time of 0.404368 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601736298 -388.608905127 -388.608905127 Force two-norm initial, final = 0.686915 4.09839e-07 Force max component initial, final = 0.523108 9.25293e-08 Final line search alpha, max atom move = 1 9.25293e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32812 | 0.32812 | 0.32812 | 0.0 | 81.14 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 5.60 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 3.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.13 Other | | 0.03902 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 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 : 1670766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670766 -388.60544 -388.60544 186.26733 204.68027 26.134389 327.98732 -388.60544 0 1670800 -388.61037 -388.61037 58.802949 85.514104 81.955358 8.9393832 -388.61037 0 1670900 -388.61597 -388.61597 38.953217 22.613074 53.214981 41.031598 -388.61597 0 1671000 -388.61639 -388.61639 -13.023062 -13.012555 -19.962524 -6.0941077 -388.61639 0 1671100 -388.61641 -388.61641 -7.0053422 -8.2929678 -7.9999282 -4.7231305 -388.61641 0 1671200 -388.61642 -388.61642 -0.0007392294 0.045177629 0.011820803 -0.05921612 -388.61642 0 1671300 -388.61642 -388.61642 0.00533959 -0.038068762 0.035013985 0.019073547 -388.61642 0 1671400 -388.61642 -388.61642 -0.0037481967 -0.0071051739 -0.0028912932 -0.0012481232 -388.61642 0 1671474 -388.61642 -388.61642 0.0003517373 0.00044237587 0.00035198486 0.00026085117 -388.61642 0 Loop time of 0.439122 on 1 procs for 708 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 = -388.605437565 -388.616418712 -388.616418712 Force two-norm initial, final = 0.471824 7.47495e-07 Force max component initial, final = 0.392542 5.30459e-07 Final line search alpha, max atom move = 1 5.30459e-07 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32635 | 0.32635 | 0.32635 | 0.0 | 74.32 Neigh | 0.055698 | 0.055698 | 0.055698 | 0.0 | 12.68 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.11 Other | | 0.03981 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 190 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671474 -388.61971 -388.61971 97.589551 85.917267 80.078206 126.77318 -388.61971 0 1671500 -388.62004 -388.62004 -10.566135 -17.038977 -12.585993 -2.0734362 -388.62004 0 1671600 -388.62016 -388.62016 -0.15726435 1.1312538 -1.0011682 -0.60187868 -388.62016 0 1671700 -388.62017 -388.62017 0.011964749 -0.0033708907 0.01457082 0.024694319 -388.62017 0 1671800 -388.62017 -388.62017 0.11169454 0.1567287 0.092465566 0.085889349 -388.62017 0 1671900 -388.62017 -388.62017 0.0041549392 0.0014773777 0.0031190995 0.0078683403 -388.62017 0 1672000 -388.62017 -388.62017 0.018512621 -0.019270304 0.024491423 0.050316744 -388.62017 0 1672100 -388.62017 -388.62017 0.01644106 0.0047826392 0.044404036 0.0001365051 -388.62017 0 1672200 -388.62017 -388.62017 -0.0016345786 -0.0070459299 0.0041045875 -0.0019623935 -388.62017 0 1672300 -388.62017 -388.62017 -4.5115323e-07 1.7578365e-05 -1.2408762e-05 -6.5230626e-06 -388.62017 0 1672400 -388.62017 -388.62017 4.0122421e-09 -4.878168e-09 2.8701595e-08 -1.1786701e-08 -388.62017 0 1672500 -388.62017 -388.62017 -1.8561417e-09 -1.0306026e-09 -3.588936e-09 -9.4888641e-10 -388.62017 0 1672600 -388.62017 -388.62017 -2.9052181e-10 -1.9006278e-09 2.0147942e-09 -9.8573182e-10 -388.62017 0 1672648 -388.62017 -388.62017 3.7002985e-09 2.4071263e-09 4.3082111e-09 4.3855581e-09 -388.62017 0 Loop time of 0.651329 on 1 procs for 1174 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619707715 -388.620165931 -388.620165931 Force two-norm initial, final = 0.210332 8.30926e-12 Force max component initial, final = 0.152008 5.25915e-12 Final line search alpha, max atom move = 1 5.25915e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53917 | 0.53917 | 0.53917 | 0.0 | 82.78 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 3.65 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.13 Other | | 0.06518 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1672648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672648 -388.61924 -388.61924 -34.191809 -27.146124 -35.720918 -39.708384 -388.61924 0 1672700 -388.61927 -388.61927 1.6654965 2.5888308 3.5335638 -1.125905 -388.61927 0 1672800 -388.61928 -388.61928 -0.010161496 -0.0578148 -0.034379706 0.06171002 -388.61928 0 1672900 -388.61928 -388.61928 0.00097651836 -0.0010074442 -0.0019688412 0.0059058405 -388.61928 0 1673000 -388.61928 -388.61928 0.001544821 0.0019923448 0.0018837074 0.00075841069 -388.61928 0 1673100 -388.61928 -388.61928 -0.00019784161 -0.00020769182 -0.00019096898 -0.00019486401 -388.61928 0 1673200 -388.61928 -388.61928 1.8799467e-06 1.8414321e-06 1.9097776e-06 1.8886305e-06 -388.61928 0 1673300 -388.61928 -388.61928 -7.8618924e-09 -7.0186557e-09 -1.8891451e-08 2.3244292e-09 -388.61928 0 1673306 -388.61928 -388.61928 -3.1689893e-09 -2.6342527e-09 -2.830981e-09 -4.0417344e-09 -388.61928 0 Loop time of 0.362815 on 1 procs for 658 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 = -388.619235522 -388.619275712 -388.619275712 Force two-norm initial, final = 0.0727195 9.19844e-12 Force max component initial, final = 0.0476278 4.84763e-12 Final line search alpha, max atom move = 1 4.84763e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3053 | 0.3053 | 0.3053 | 0.0 | 84.15 Neigh | 0.006412 | 0.006412 | 0.006412 | 0.0 | 1.77 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Other | | 0.03806 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673306 -388.61305 -388.61305 -151.19364 -122.99587 -114.8207 -215.76435 -388.61305 0 1673400 -388.61573 -388.61573 4.3225928 -5.6049437 -29.303577 47.876299 -388.61573 0 1673500 -388.61599 -388.61599 9.6676163 15.404802 8.0186758 5.5793714 -388.61599 0 1673600 -388.616 -388.616 0.061886745 -0.51110169 0.98980844 -0.29304651 -388.616 0 1673700 -388.616 -388.616 0.0073670681 0.17622521 -0.22883896 0.074714954 -388.616 0 1673787 -388.616 -388.616 0.028889215 0.030646091 0.018221161 0.037800392 -388.616 0 Loop time of 0.289743 on 1 procs for 481 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 = -388.613046069 -388.615996245 -388.615996245 Force two-norm initial, final = 0.332377 6.23498e-05 Force max component initial, final = 0.258772 4.53382e-05 Final line search alpha, max atom move = 1 4.53382e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21867 | 0.21867 | 0.21867 | 0.0 | 75.47 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 11.53 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 3.73 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.11 Other | | 0.02652 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673787 -388.61263 -388.61263 -247.60514 -249.99566 -102.24056 -390.57921 -388.61263 0 1673800 -388.61504 -388.61504 -14.269019 -68.045849 -12.884002 38.122795 -388.61504 0 1673900 -388.61795 -388.61795 -29.269603 -38.176811 -23.953222 -25.678776 -388.61795 0 1674000 -388.61805 -388.61805 4.0682485 7.7930036 10.73466 -6.322918 -388.61805 0 1674100 -388.61807 -388.61807 -6.1091161 -11.912502 -2.3090327 -4.1058134 -388.61807 0 1674200 -388.61807 -388.61807 0.53194072 0.90107518 0.91537859 -0.2206316 -388.61807 0 1674300 -388.61807 -388.61807 0.37045283 0.34333899 0.072337808 0.69568169 -388.61807 0 1674400 -388.61807 -388.61807 0.47002917 0.73625267 -0.14336534 0.81720018 -388.61807 0 1674500 -388.61807 -388.61807 0.036225592 0.061896426 0.072167352 -0.025387002 -388.61807 0 1674600 -388.61807 -388.61807 -0.014524486 0.017717088 0.054125392 -0.11541594 -388.61807 0 1674700 -388.61807 -388.61807 0.073603272 0.094546351 0.15961278 -0.033349311 -388.61807 0 1674800 -388.61807 -388.61807 0.11869944 0.11150305 0.12739733 0.11719795 -388.61807 0 1674900 -388.61807 -388.61807 0.0010653849 -0.0074329867 0.0044494556 0.0061796857 -388.61807 0 1675000 -388.61807 -388.61807 -0.010219249 -0.0082681475 -0.01287448 -0.0095151187 -388.61807 0 1675100 -388.61807 -388.61807 -0.00071452082 0.00032527064 -0.0010831984 -0.0013856347 -388.61807 0 1675200 -388.61807 -388.61807 -0.00021660809 -0.00045060671 0.0001871514 -0.00038636896 -388.61807 0 1675228 -388.61807 -388.61807 7.2137352e-08 8.8413296e-07 -1.0409396e-06 3.7321873e-07 -388.61807 0 Loop time of 0.805359 on 1 procs for 1441 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 = -388.61263428 -388.618068584 -388.618068584 Force two-norm initial, final = 0.577407 3.2343e-08 Force max component initial, final = 0.467921 8.09602e-09 Final line search alpha, max atom move = 1 8.09602e-09 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65208 | 0.65208 | 0.65208 | 0.0 | 80.97 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 5.55 Comm | 0.028222 | 0.028222 | 0.028222 | 0.0 | 3.50 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.13 Other | | 0.07917 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675228 -388.62995 -388.62995 -339.92324 -418.17547 -81.250388 -520.34386 -388.62995 0 1675300 -388.63754 -388.63754 44.2988 46.125664 47.247861 39.522874 -388.63754 0 1675400 -388.63939 -388.63939 -0.26810353 -0.078679647 -0.94745154 0.22182061 -388.63939 0 1675500 -388.63941 -388.63941 -1.2543771 -3.1243449 -0.30911246 -0.32967401 -388.63941 0 1675600 -388.63942 -388.63942 1.5928624 1.0829562 2.2841382 1.4114929 -388.63942 0 1675700 -388.63942 -388.63942 0.22600473 0.2262132 0.32639538 0.1254056 -388.63942 0 1675800 -388.63942 -388.63942 -0.11141659 -0.13856905 -0.088045091 -0.10763562 -388.63942 0 1675900 -388.63942 -388.63942 -0.080469134 -0.06676345 -0.10002956 -0.074614396 -388.63942 0 1676000 -388.63942 -388.63942 0.001549239 0.035740627 -0.00046009806 -0.030632811 -388.63942 0 1676100 -388.63942 -388.63942 0.00050568157 6.1657485e-05 0.001118098 0.00033728924 -388.63942 0 1676193 -388.63942 -388.63942 -4.5075503e-08 8.5597438e-07 -8.7593226e-07 -1.1526863e-07 -388.63942 0 Loop time of 0.551357 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.629947483 -388.639416821 -388.639416821 Force two-norm initial, final = 0.818705 1.85387e-09 Force max component initial, final = 0.622699 1.04647e-09 Final line search alpha, max atom move = 1 1.04647e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43264 | 0.43264 | 0.43264 | 0.0 | 78.47 Neigh | 0.045056 | 0.045056 | 0.045056 | 0.0 | 8.17 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.62 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.13 Other | | 0.05283 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676193 -388.67334 -388.67334 -323.23784 -285.77816 -87.134784 -596.80059 -388.67334 0 1676200 -388.67742 -388.67742 -24.909921 -19.364982 -23.708822 -31.655958 -388.67742 0 1676300 -388.68329 -388.68329 46.05539 120.91197 38.325447 -21.071249 -388.68329 0 1676400 -388.68357 -388.68357 -8.171945 -8.9327467 -8.5684274 -7.0146609 -388.68357 0 1676500 -388.68357 -388.68357 0.73735888 0.54540725 0.94675976 0.71990962 -388.68357 0 1676600 -388.68358 -388.68358 0.58516509 0.62840135 0.5292513 0.59784263 -388.68358 0 1676700 -388.68358 -388.68358 -0.029766097 -0.07460079 0.026068848 -0.04076635 -388.68358 0 1676714 -388.68358 -388.68358 0.0010270466 -0.0010399515 0.0034863972 0.00063469403 -388.68358 0 Loop time of 0.322956 on 1 procs for 521 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 = -388.673335751 -388.683576097 -388.683576097 Force two-norm initial, final = 0.817106 2.98754e-05 Force max component initial, final = 0.713225 7.62752e-06 Final line search alpha, max atom move = 1 7.62752e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23757 | 0.23757 | 0.23757 | 0.0 | 73.56 Neigh | 0.04319 | 0.04319 | 0.04319 | 0.0 | 13.37 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 3.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.11 Other | | 0.02927 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676714 -388.74029 -388.74029 -258.07168 -251.13965 -112.48849 -410.58689 -388.74029 0 1676800 -388.74922 -388.74922 -31.965125 -29.118527 -10.101164 -56.675684 -388.74922 0 1676900 -388.74949 -388.74949 -1.5062006 -0.053013621 -0.9632832 -3.5023049 -388.74949 0 1677000 -388.74949 -388.74949 -0.7274538 -0.5479494 -1.4647344 -0.16967764 -388.74949 0 1677100 -388.7495 -388.7495 0.11527425 0.13089395 0.22454761 -0.0096188113 -388.7495 0 1677200 -388.7495 -388.7495 -0.076014734 -0.00028514394 0.060510173 -0.28826923 -388.7495 0 1677300 -388.7495 -388.7495 -0.00083873695 0.0054462614 -0.008383335 0.00042086276 -388.7495 0 1677378 -388.7495 -388.7495 -0.0052759014 0.00015674146 -0.0075774464 -0.0084069993 -388.7495 0 Loop time of 0.39557 on 1 procs for 664 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 = -388.740292169 -388.749496504 -388.749496504 Force two-norm initial, final = 0.622031 1.36941e-05 Force max component initial, final = 0.490069 1.0036e-05 Final line search alpha, max atom move = 1 1.0036e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30264 | 0.30264 | 0.30264 | 0.0 | 76.51 Neigh | 0.041399 | 0.041399 | 0.041399 | 0.0 | 10.47 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.67 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.13 Other | | 0.03642 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677378 -388.82442 -388.82442 -288.97732 -256.13663 -122.61915 -488.1762 -388.82442 0 1677400 -388.83068 -388.83068 59.697851 69.423111 275.81209 -166.14165 -388.83068 0 1677500 -388.83218 -388.83218 -21.351585 -38.477007 -11.654715 -13.923033 -388.83218 0 1677600 -388.83222 -388.83222 -0.50364916 -2.9105289 2.5211735 -1.121592 -388.83222 0 1677700 -388.83223 -388.83223 -0.22538569 -0.049585074 -0.44389195 -0.18268004 -388.83223 0 1677800 -388.83223 -388.83223 0.036861361 0.012129725 0.10411219 -0.005657829 -388.83223 0 1677900 -388.83223 -388.83223 0.0058823345 0.0015864272 0.010088911 0.005971665 -388.83223 0 1678000 -388.83223 -388.83223 0.021337662 0.069844247 -0.035694499 0.029863237 -388.83223 0 1678100 -388.83223 -388.83223 0.0044067076 0.0050486887 0.006453709 0.0017177251 -388.83223 0 1678200 -388.83223 -388.83223 0.00088718011 0.0012950741 0.00069243195 0.00067403432 -388.83223 0 1678300 -388.83223 -388.83223 3.2125529e-07 3.3261173e-07 3.0990594e-07 3.2124819e-07 -388.83223 0 1678311 -388.83223 -388.83223 -1.3285674e-08 2.1910638e-07 -7.1669059e-07 4.5772719e-07 -388.83223 0 Loop time of 0.528329 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.824415837 -388.832226061 -388.832226061 Force two-norm initial, final = 0.709988 1.12949e-09 Force max component initial, final = 0.582107 8.53902e-10 Final line search alpha, max atom move = 1 8.53902e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42506 | 0.42506 | 0.42506 | 0.0 | 80.45 Neigh | 0.0319 | 0.0319 | 0.0319 | 0.0 | 6.04 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.54 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.14 Other | | 0.05181 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678311 -388.91936 -388.91936 -362.3537 -338.34241 -157.71917 -590.99951 -388.91936 0 1678400 -388.92976 -388.92976 58.405552 51.456937 43.539397 80.220323 -388.92976 0 1678500 -388.93001 -388.93001 -2.9362357 -3.8329977 -7.4811654 2.5054559 -388.93001 0 1678600 -388.93001 -388.93001 -0.81154927 -0.81283525 -0.035201662 -1.5866109 -388.93001 0 1678700 -388.93002 -388.93002 0.16580666 0.78163414 0.55677896 -0.84099313 -388.93002 0 1678800 -388.93002 -388.93002 0.0076228779 0.0019887336 0.013685832 0.0071940678 -388.93002 0 1678900 -388.93002 -388.93002 -0.00024733437 3.30323e-05 -0.0010541692 0.0002791338 -388.93002 0 1678953 -388.93002 -388.93002 0.0010286321 0.0009615363 0.0012530225 0.00087133767 -388.93002 0 Loop time of 0.382552 on 1 procs for 642 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 = -388.919360431 -388.930015374 -388.930015374 Force two-norm initial, final = 0.873865 2.15488e-06 Force max component initial, final = 0.704184 1.49132e-06 Final line search alpha, max atom move = 1 1.49132e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29562 | 0.29562 | 0.29562 | 0.0 | 77.28 Neigh | 0.036409 | 0.036409 | 0.036409 | 0.0 | 9.52 Comm | 0.014044 | 0.014044 | 0.014044 | 0.0 | 3.67 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.12 Other | | 0.03595 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678953 -389.03846 -389.03846 -482.61775 -320.026 -205.70258 -922.12468 -389.03846 0 1679000 -389.05093 -389.05093 -14.246118 -20.376222 -18.488168 -3.8739645 -389.05093 0 1679100 -389.05221 -389.05221 -27.143842 -10.562792 -3.8635839 -67.005148 -389.05221 0 1679200 -389.05228 -389.05228 -3.7975163 -0.82617985 -6.702197 -3.8641722 -389.05228 0 1679300 -389.05228 -389.05228 -0.35926951 -0.579294 0.23563176 -0.73414629 -389.05228 0 1679400 -389.05228 -389.05228 -0.0064247584 0.057340747 -0.054334713 -0.022280309 -389.05228 0 1679482 -389.05228 -389.05228 -0.055582001 0.020316671 -0.12250223 -0.06456044 -389.05228 0 Loop time of 0.340126 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038464202 -389.052280501 -389.052280501 Force two-norm initial, final = 1.2292 0.000167576 Force max component initial, final = 1.09756 0.000145665 Final line search alpha, max atom move = 1 0.000145665 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2398 | 0.2398 | 0.2398 | 0.0 | 70.50 Neigh | 0.056373 | 0.056373 | 0.056373 | 0.0 | 16.57 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 4.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.11 Other | | 0.02979 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 198 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679482 -389.17175 -389.17175 -343.9017 -136.45383 -110.23759 -785.01368 -389.17175 0 1679500 -389.17982 -389.17982 36.750283 112.25894 9.40291 -11.410998 -389.17982 0 1679600 -389.18099 -389.18099 2.6618499 -3.6287602 5.2050392 6.4092708 -389.18099 0 1679700 -389.18101 -389.18101 3.6096807 2.8087694 2.5765276 5.4437451 -389.18101 0 1679800 -389.18101 -389.18101 -1.537201 -1.3958854 -0.42919352 -2.7865242 -389.18101 0 1679900 -389.18101 -389.18101 -0.1293103 -0.33322727 -0.10023403 0.045530403 -389.18101 0 1680000 -389.18101 -389.18101 -0.1107101 -0.10798073 -0.16772411 -0.056425479 -389.18101 0 1680100 -389.18101 -389.18101 -0.031343646 -0.047046561 -0.01561471 -0.031369666 -389.18101 0 1680200 -389.18101 -389.18101 -1.1288207e-05 0.00021536512 9.633749e-05 -0.00034556723 -389.18101 0 1680300 -389.18101 -389.18101 8.3874414e-08 -3.599916e-06 7.2583608e-06 -3.4068215e-06 -389.18101 0 1680400 -389.18101 -389.18101 -1.4866473e-06 -2.1328114e-06 -2.0992752e-06 -2.2785538e-07 -389.18101 0 1680487 -389.18101 -389.18101 -4.5133526e-08 -4.7404989e-08 -3.9072122e-08 -4.8923466e-08 -389.18101 0 Loop time of 0.550915 on 1 procs for 1005 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 = -389.171754684 -389.181014273 -389.181014273 Force two-norm initial, final = 1.00384 9.46486e-11 Force max component initial, final = 0.93344 5.81851e-11 Final line search alpha, max atom move = 1 5.81851e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4545 | 0.4545 | 0.4545 | 0.0 | 82.50 Neigh | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.93 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 3.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.13 Other | | 0.05494 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1680487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680487 -389.29498 -389.29498 -248.46923 -50.856421 -54.911073 -639.64021 -389.29498 0 1680500 -389.30067 -389.30067 -142.66004 -171.18835 -172.59884 -84.192916 -389.30067 0 1680600 -389.30179 -389.30179 -8.837613 -6.6017991 -10.315691 -9.5953486 -389.30179 0 1680700 -389.30181 -389.30181 -0.33962087 -0.1029523 -0.80070376 -0.11520656 -389.30181 0 1680800 -389.30181 -389.30181 -1.9515703 -4.1600426 -1.4603787 -0.23428958 -389.30181 0 1680900 -389.30181 -389.30181 0.15693504 0.29471648 0.22140048 -0.045311838 -389.30181 0 1681000 -389.30181 -389.30181 -0.0055326919 -0.0050942721 -0.0017514979 -0.0097523058 -389.30181 0 1681100 -389.30181 -389.30181 0.0091263182 0.0085759774 0.0086008492 0.010202128 -389.30181 0 1681200 -389.30181 -389.30181 -0.014953078 -0.016342197 -0.014833589 -0.013683447 -389.30181 0 1681300 -389.30181 -389.30181 2.8249206e-07 -6.1602363e-08 4.3186465e-07 4.772139e-07 -389.30181 0 1681400 -389.30181 -389.30181 -3.4328941e-08 1.3532036e-08 -1.1964825e-07 3.1293885e-09 -389.30181 0 1681415 -389.30181 -389.30181 3.0862232e-08 2.9614165e-08 3.681925e-08 2.6153282e-08 -389.30181 0 Loop time of 0.523496 on 1 procs for 928 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 = -389.294980857 -389.301811185 -389.301811185 Force two-norm initial, final = 0.814455 7.15741e-11 Force max component initial, final = 0.760133 4.37375e-11 Final line search alpha, max atom move = 1 4.37375e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42041 | 0.42041 | 0.42041 | 0.0 | 80.31 Neigh | 0.033109 | 0.033109 | 0.033109 | 0.0 | 6.32 Comm | 0.018597 | 0.018597 | 0.018597 | 0.0 | 3.55 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05059 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 120 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681415 -389.40295 -389.40295 -251.13662 -112.50325 -101.0264 -539.88022 -389.40295 0 1681500 -389.40829 -389.40829 23.053894 13.705653 32.09321 23.36282 -389.40829 0 1681600 -389.40834 -389.40834 0.28109354 0.24151288 0.61307911 -0.011311375 -389.40834 0 1681700 -389.40834 -389.40834 0.89294365 1.4654854 1.4934697 -0.28012421 -389.40834 0 1681800 -389.40834 -389.40834 0.15583431 0.17189331 0.13058672 0.16502289 -389.40834 0 1681900 -389.40834 -389.40834 0.011767169 0.024277033 0.010484589 0.00053988312 -389.40834 0 1682000 -389.40834 -389.40834 0.00031518759 0.0026496795 -0.0017920228 8.7906093e-05 -389.40834 0 1682100 -389.40834 -389.40834 0.00010336587 0.00043547072 -0.00019401819 6.8645067e-05 -389.40834 0 1682200 -389.40834 -389.40834 2.7009416e-08 2.6248871e-06 -5.6416213e-06 3.0977624e-06 -389.40834 0 1682300 -389.40834 -389.40834 -1.098839e-07 -1.7225836e-07 2.5944514e-07 -4.1683848e-07 -389.40834 0 1682400 -389.40834 -389.40834 -3.0039979e-08 -5.3699038e-08 -6.3531942e-08 2.7111042e-08 -389.40834 0 1682481 -389.40834 -389.40834 4.5998129e-09 7.6466086e-09 2.6079611e-09 3.5448689e-09 -389.40834 0 Loop time of 0.587138 on 1 procs for 1066 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 = -389.402954697 -389.408343008 -389.408343008 Force two-norm initial, final = 0.711477 1.13417e-11 Force max component initial, final = 0.641313 9.07815e-12 Final line search alpha, max atom move = 1 9.07815e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48196 | 0.48196 | 0.48196 | 0.0 | 82.09 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 4.28 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 3.52 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.13 Other | | 0.05855 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 91 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 : 1682481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682481 -389.4908 -389.4908 -116.68688 22.667975 -39.945327 -332.7833 -389.4908 0 1682500 -389.4931 -389.4931 37.613423 47.247616 36.662142 28.930511 -389.4931 0 1682600 -389.49336 -389.49336 -0.16398878 -0.9051613 -0.031910745 0.4451057 -389.49336 0 1682700 -389.49336 -389.49336 0.4853314 0.60787317 0.41328742 0.43483359 -389.49336 0 1682800 -389.49336 -389.49336 0.28984211 -0.34448506 0.71388452 0.50012689 -389.49336 0 1682900 -389.49336 -389.49336 -0.050465474 0.0017325202 -0.05981621 -0.093312731 -389.49336 0 1683000 -389.49336 -389.49336 -0.086206989 -0.024920231 -0.08616092 -0.14753982 -389.49336 0 1683082 -389.49336 -389.49336 -0.0052185008 0.0028655335 -0.0063111858 -0.01220985 -389.49336 0 Loop time of 0.338511 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490795542 -389.493362882 -389.493362882 Force two-norm initial, final = 0.437437 1.78981e-05 Force max component initial, final = 0.395145 1.45004e-05 Final line search alpha, max atom move = 1 1.45004e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27131 | 0.27131 | 0.27131 | 0.0 | 80.15 Neigh | 0.021757 | 0.021757 | 0.021757 | 0.0 | 6.43 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.12 Other | | 0.03289 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 79 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 : 1683082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683082 -389.54743 -389.54743 -48.601177 86.224721 21.689587 -253.71784 -389.54743 0 1683100 -389.54835 -389.54835 -37.640755 -22.937769 -39.202303 -50.782193 -389.54835 0 1683200 -389.54844 -389.54844 -0.10663574 -1.905196 -0.37850809 1.9637968 -389.54844 0 1683300 -389.54844 -389.54844 -0.23658837 0.11194136 0.28058186 -1.1022883 -389.54844 0 1683400 -389.54844 -389.54844 -0.31525813 -0.33553608 -0.12481788 -0.48542044 -389.54844 0 1683500 -389.54844 -389.54844 -0.062738579 -0.0063819128 -0.082637727 -0.099196097 -389.54844 0 1683600 -389.54844 -389.54844 -9.1026185e-05 0.00081754881 -0.00025795073 -0.00083267663 -389.54844 0 1683700 -389.54844 -389.54844 1.018717e-05 6.1451595e-05 0.00019011727 -0.00022100736 -389.54844 0 1683800 -389.54844 -389.54844 0.00019348288 0.00045795098 -1.5114321e-05 0.00013761197 -389.54844 0 1683900 -389.54844 -389.54844 -1.6302324e-08 -6.8673585e-08 -8.3330078e-08 1.0309669e-07 -389.54844 0 1684000 -389.54844 -389.54844 -5.2925358e-09 -6.6659145e-09 -1.3041348e-08 3.829655e-09 -389.54844 0 1684057 -389.54844 -389.54844 -1.6546488e-09 -2.3345267e-09 -4.9633632e-09 2.3339436e-09 -389.54844 0 Loop time of 0.527246 on 1 procs for 975 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547433126 -389.548437481 -389.548437481 Force two-norm initial, final = 0.33519 9.57837e-12 Force max component initial, final = 0.301201 5.8917e-12 Final line search alpha, max atom move = 1 5.8917e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43867 | 0.43867 | 0.43867 | 0.0 | 83.20 Neigh | 0.016497 | 0.016497 | 0.016497 | 0.0 | 3.13 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.41 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.05329 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 60 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 : 1684057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684057 -389.5691 -389.5691 7.0763775 62.590228 63.823818 -105.18491 -389.5691 0 1684100 -389.56918 -389.56918 -0.96866042 -1.5044979 0.066207862 -1.4676913 -389.56918 0 1684200 -389.56918 -389.56918 -0.18929321 -0.31149735 -0.16924222 -0.087140049 -389.56918 0 1684300 -389.56918 -389.56918 -0.0826587 0.077364128 -0.23756493 -0.087775293 -389.56918 0 1684400 -389.56918 -389.56918 -0.061076643 -0.1671782 0.049007049 -0.065058776 -389.56918 0 1684500 -389.56918 -389.56918 0.0051502363 0.0048692787 0.0056143391 0.0049670911 -389.56918 0 1684600 -389.56918 -389.56918 0.00020074834 0.00056983333 -0.00014767123 0.00018008293 -389.56918 0 1684700 -389.56918 -389.56918 -1.7281153e-07 -2.5452051e-07 -2.3869883e-07 -2.5215254e-08 -389.56918 0 1684775 -389.56918 -389.56918 -8.0036742e-09 -1.0566341e-08 -2.5540864e-08 1.2096182e-08 -389.56918 0 Loop time of 0.377164 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.569098447 -389.569184639 -389.569184639 Force two-norm initial, final = 0.165077 1.6774e-10 Force max component initial, final = 0.124861 3.74835e-11 Final line search alpha, max atom move = 1 3.74835e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32282 | 0.32282 | 0.32282 | 0.0 | 85.59 Neigh | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 0.59 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 3.32 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.14 Other | | 0.03903 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684775 -389.56009 -389.56009 89.966492 33.359326 96.32084 140.21931 -389.56009 0 1684800 -389.56038 -389.56038 -1.6708404 1.3201124 -10.167792 3.8351585 -389.56038 0 1684900 -389.5604 -389.5604 -0.86413401 -0.80494731 -1.0164823 -0.77097248 -389.5604 0 1685000 -389.5604 -389.5604 -0.0039205676 0.00070922173 -0.0092208034 -0.003250121 -389.5604 0 1685065 -389.5604 -389.5604 -0.010898013 -0.0092320525 -0.006965678 -0.016496308 -389.5604 0 Loop time of 0.165237 on 1 procs for 290 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560089856 -389.560399788 -389.560399788 Force two-norm initial, final = 0.214802 2.40952e-05 Force max component initial, final = 0.166448 1.95824e-05 Final line search alpha, max atom move = 1 1.95824e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13129 | 0.13129 | 0.13129 | 0.0 | 79.46 Neigh | 0.011535 | 0.011535 | 0.011535 | 0.0 | 6.98 Comm | 0.0060568 | 0.0060568 | 0.0060568 | 0.0 | 3.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.12 Other | | 0.01611 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 40 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 : 1685065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685065 -389.52746 -389.52746 93.402822 -2.1703902 81.340603 201.03825 -389.52746 0 1685100 -389.52819 -389.52819 2.7316323 -13.847931 18.396375 3.6464524 -389.52819 0 1685200 -389.52824 -389.52824 0.044802615 -1.0430181 1.0553281 0.12209788 -389.52824 0 1685300 -389.52824 -389.52824 0.047650935 0.28956249 -0.055177456 -0.091432228 -389.52824 0 1685400 -389.52824 -389.52824 0.016329092 0.099280646 -0.075965897 0.025672528 -389.52824 0 1685500 -389.52824 -389.52824 -0.00049329336 -0.0085465183 0.0021128536 0.0049537845 -389.52824 0 1685554 -389.52824 -389.52824 -0.00031291874 -0.00033744341 -0.00031222157 -0.00028909124 -389.52824 0 Loop time of 0.261872 on 1 procs for 489 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 = -389.527460092 -389.52823835 -389.52823835 Force two-norm initial, final = 0.275425 6.65032e-07 Force max component initial, final = 0.23867 4.00702e-07 Final line search alpha, max atom move = 1 4.00702e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 84.01 Neigh | 0.005188 | 0.005188 | 0.005188 | 0.0 | 1.98 Comm | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 3.44 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.13 Other | | 0.02729 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1685554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685554 -389.47967 -389.47967 58.302998 -64.518161 49.356995 190.07016 -389.47967 0 1685600 -389.4805 -389.4805 -5.5325735 -5.5295968 -1.817607 -9.2505168 -389.4805 0 1685700 -389.48051 -389.48051 -3.5382382 -4.1729747 -2.2917435 -4.1499964 -389.48051 0 1685800 -389.48051 -389.48051 0.10170225 -1.4933913 4.0676952 -2.2691972 -389.48051 0 1685900 -389.48052 -389.48052 -0.17326931 -0.97376979 1.5944893 -1.1405275 -389.48052 0 1686000 -389.48052 -389.48052 0.022459029 0.0092563015 -0.014870615 0.072991401 -389.48052 0 1686100 -389.48052 -389.48052 -0.00041298817 -0.0020613825 -0.0011679313 0.0019903493 -389.48052 0 1686200 -389.48052 -389.48052 -0.025190205 -0.026838619 -0.028841399 -0.019890596 -389.48052 0 1686300 -389.48052 -389.48052 -3.7496933e-05 0.0023399821 0.00052658376 -0.0029790566 -389.48052 0 1686366 -389.48052 -389.48052 1.0581133e-07 -3.2532233e-06 -1.409357e-06 4.9800142e-06 -389.48052 0 Loop time of 0.431824 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479672953 -389.480518623 -389.480518623 Force two-norm initial, final = 0.268471 9.94305e-09 Force max component initial, final = 0.22568 5.91238e-09 Final line search alpha, max atom move = 1 5.91238e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36249 | 0.36249 | 0.36249 | 0.0 | 83.94 Neigh | 0.0087209 | 0.0087209 | 0.0087209 | 0.0 | 2.02 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.46 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.14 Other | | 0.04502 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1686366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686366 -389.42466 -389.42466 61.15831 -100.92978 42.550493 241.85422 -389.42466 0 1686400 -389.42561 -389.42561 24.83625 15.9191 37.821734 20.767916 -389.42561 0 1686500 -389.42567 -389.42567 -0.037737143 -0.094705494 1.3255991 -1.3441051 -389.42567 0 1686600 -389.42567 -389.42567 -0.0297843 0.47166956 -0.1130233 -0.44799916 -389.42567 0 1686700 -389.42567 -389.42567 0.09397581 0.31788219 -0.10551087 0.069556109 -389.42567 0 1686746 -389.42567 -389.42567 -0.039200524 -0.021951705 -0.076935363 -0.018714504 -389.42567 0 Loop time of 0.208314 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424655999 -389.425671703 -389.425671703 Force two-norm initial, final = 0.335681 0.000112433 Force max component initial, final = 0.287193 9.13683e-05 Final line search alpha, max atom move = 1 9.13683e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16964 | 0.16964 | 0.16964 | 0.0 | 81.44 Neigh | 0.010287 | 0.010287 | 0.010287 | 0.0 | 4.94 Comm | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 3.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.13 Other | | 0.0207 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1686746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686746 -389.47976 -389.47976 -50.619958 -5.653731 60.409453 -206.6156 -389.47976 0 1686800 -389.48071 -389.48071 -1.5252444 -4.8859095 -0.57086545 0.8810417 -389.48071 0 1686900 -389.48073 -389.48073 -0.027176561 -0.14373544 -0.40845189 0.47065765 -389.48073 0 1687000 -389.48073 -389.48073 -0.053034181 0.11496346 -0.037604208 -0.2364618 -389.48073 0 1687100 -389.48073 -389.48073 -0.0093526419 -0.010080392 -0.0082995729 -0.009677961 -389.48073 0 1687200 -389.48073 -389.48073 -6.4201913e-06 6.8353692e-06 -2.4046151e-05 -2.0497917e-06 -389.48073 0 1687271 -389.48073 -389.48073 1.6379103e-05 1.7114956e-05 1.6427179e-05 1.5595174e-05 -389.48073 0 Loop time of 0.286282 on 1 procs for 525 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 = -389.479763695 -389.480729211 -389.480729211 Force two-norm initial, final = 0.277368 4.30745e-08 Force max component initial, final = 0.245373 2.03234e-08 Final line search alpha, max atom move = 1 2.03234e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23423 | 0.23423 | 0.23423 | 0.0 | 81.82 Neigh | 0.013094 | 0.013094 | 0.013094 | 0.0 | 4.57 Comm | 0.0099654 | 0.0099654 | 0.0099654 | 0.0 | 3.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.13 Other | | 0.02858 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1687271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687271 -389.43096 -389.43096 1.8054532 -181.76787 16.093451 171.09078 -389.43096 0 1687300 -389.43143 -389.43143 -10.585717 -16.862369 6.8848651 -21.779646 -389.43143 0 1687400 -389.43146 -389.43146 -2.118078 -0.11786384 -3.0869798 -3.1493905 -389.43146 0 1687500 -389.43146 -389.43146 -0.75583452 0.46972858 -1.7795713 -0.95766082 -389.43146 0 1687600 -389.43146 -389.43146 -0.97706149 -1.6767502 -0.33354931 -0.92088495 -389.43146 0 1687700 -389.43146 -389.43146 -0.29930487 -0.15371257 -0.33935722 -0.40484482 -389.43146 0 1687800 -389.43146 -389.43146 -0.035879199 -0.06553021 -0.043475648 0.0013682604 -389.43146 0 1687900 -389.43146 -389.43146 -0.03988479 -0.057545924 -0.015565156 -0.046543291 -389.43146 0 1688000 -389.43146 -389.43146 -0.003723888 -0.044324643 0.06934263 -0.036189651 -389.43146 0 1688100 -389.43146 -389.43146 -3.132936e-05 -5.2255418e-05 -2.7535414e-05 -1.4197249e-05 -389.43146 0 1688200 -389.43146 -389.43146 -6.5118186e-07 -2.7395033e-07 1.3535966e-06 -3.0331918e-06 -389.43146 0 1688300 -389.43146 -389.43146 -8.6686108e-08 -8.7106273e-09 -1.6340412e-07 -8.7943579e-08 -389.43146 0 1688400 -389.43146 -389.43146 7.4824394e-09 -7.7960576e-11 1.4644358e-08 7.8809207e-09 -389.43146 0 1688465 -389.43146 -389.43146 -1.0194065e-08 -1.7489235e-08 6.7650503e-09 -1.985801e-08 -389.43146 0 Loop time of 0.626367 on 1 procs for 1194 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430955668 -389.43146087 -389.43146087 Force two-norm initial, final = 0.307343 3.32959e-11 Force max component initial, final = 0.215842 2.35757e-11 Final line search alpha, max atom move = 1 2.35757e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53207 | 0.53207 | 0.53207 | 0.0 | 84.95 Neigh | 0.0068479 | 0.0068479 | 0.0068479 | 0.0 | 1.09 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 3.40 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.14 Other | | 0.06515 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1688465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688465 -389.38492 -389.38492 5.1915212 -158.42801 7.9279336 166.07464 -389.38492 0 1688500 -389.3853 -389.3853 6.0720384 30.564284 -22.839018 10.490849 -389.3853 0 1688600 -389.38531 -389.38531 -1.4123743 -1.3451174 -0.82768858 -2.0643169 -389.38531 0 1688700 -389.38532 -389.38532 -0.90571434 -0.75869131 -1.0166013 -0.94185044 -389.38532 0 1688800 -389.38532 -389.38532 -0.086134974 -0.094807257 -0.040212198 -0.12338547 -389.38532 0 1688900 -389.38532 -389.38532 -2.1589008e-06 -0.0062950381 -0.0015880572 0.0078766185 -389.38532 0 1688956 -389.38532 -389.38532 -5.8194446e-05 -9.3157675e-05 -4.1200811e-05 -4.0224851e-05 -389.38532 0 Loop time of 0.257823 on 1 procs for 491 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384919112 -389.38531708 -389.38531708 Force two-norm initial, final = 0.281284 1.67861e-07 Force max component initial, final = 0.197211 1.10645e-07 Final line search alpha, max atom move = 1 1.10645e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21852 | 0.21852 | 0.21852 | 0.0 | 84.76 Neigh | 0.0034614 | 0.0034614 | 0.0034614 | 0.0 | 1.34 Comm | 0.0086696 | 0.0086696 | 0.0086696 | 0.0 | 3.36 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.13 Other | | 0.02678 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1688956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688956 -389.34576 -389.34576 69.572684 -16.992481 21.098404 204.61213 -389.34576 0 1689000 -389.34621 -389.34621 -2.1831803 -5.1027537 1.203613 -2.6504001 -389.34621 0 1689100 -389.34623 -389.34623 -1.094442 -1.6758777 -0.32713253 -1.2803159 -389.34623 0 1689200 -389.34623 -389.34623 0.040574207 -0.11080687 -0.0036222673 0.23615176 -389.34623 0 1689300 -389.34623 -389.34623 0.28797247 0.45272527 0.33862953 0.072562613 -389.34623 0 1689400 -389.34623 -389.34623 -0.0061675942 0.0042946802 -0.014130309 -0.0086671542 -389.34623 0 1689500 -389.34623 -389.34623 -8.5685675e-05 0.00036998898 -0.00068075153 5.3705526e-05 -389.34623 0 1689600 -389.34623 -389.34623 -9.6781691e-06 2.3455005e-07 -3.0534152e-05 1.2650946e-06 -389.34623 0 1689629 -389.34623 -389.34623 3.2603856e-06 1.0711216e-06 5.5390165e-06 3.1710187e-06 -389.34623 0 Loop time of 0.363002 on 1 procs for 673 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 = -389.345759488 -389.346231051 -389.346231051 Force two-norm initial, final = 0.255725 9.63477e-09 Force max component initial, final = 0.24298 6.57886e-09 Final line search alpha, max atom move = 1 6.57886e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30048 | 0.30048 | 0.30048 | 0.0 | 82.78 Neigh | 0.01259 | 0.01259 | 0.01259 | 0.0 | 3.47 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.44 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.13 Other | | 0.03687 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 44 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 : 1689629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689629 -389.31761 -389.31761 109.70918 92.638339 25.132003 211.3572 -389.31761 0 1689700 -389.31802 -389.31802 0.38228017 0.76447079 -0.52470498 0.90707469 -389.31802 0 1689800 -389.31803 -389.31803 0.21120786 0.45876174 0.15891545 0.015946404 -389.31803 0 1689900 -389.31803 -389.31803 0.21644636 0.24603141 -0.026223995 0.42953166 -389.31803 0 1690000 -389.31803 -389.31803 0.0020494456 -0.0068696671 0.013323424 -0.00030542051 -389.31803 0 1690100 -389.31803 -389.31803 0.00011733512 0.00013935594 3.0652196e-05 0.00018199721 -389.31803 0 1690200 -389.31803 -389.31803 9.5950992e-07 3.7829503e-06 4.8351274e-06 -5.7395479e-06 -389.31803 0 1690300 -389.31803 -389.31803 4.228502e-07 -9.2638415e-07 8.807591e-07 1.3141757e-06 -389.31803 0 1690364 -389.31803 -389.31803 2.3447273e-08 1.0957521e-08 1.7568022e-08 4.1816277e-08 -389.31803 0 Loop time of 0.399369 on 1 procs for 735 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 = -389.31760717 -389.318032418 -389.318032418 Force two-norm initial, final = 0.283447 6.4055e-11 Force max component initial, final = 0.251017 4.96618e-11 Final line search alpha, max atom move = 1 4.96618e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32743 | 0.32743 | 0.32743 | 0.0 | 81.99 Neigh | 0.017321 | 0.017321 | 0.017321 | 0.0 | 4.34 Comm | 0.013922 | 0.013922 | 0.013922 | 0.0 | 3.49 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.14 Other | | 0.04008 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1690364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690364 -389.29892 -389.29892 88.846443 101.67797 5.3247055 159.53665 -389.29892 0 1690400 -389.2991 -389.2991 -8.6770527 -5.706715 -1.53451 -18.789933 -389.2991 0 1690500 -389.29912 -389.29912 -0.26880336 -0.18770353 -0.20504726 -0.41365929 -389.29912 0 1690600 -389.29913 -389.29913 -0.014998217 -0.20438853 0.20941335 -0.05001947 -389.29913 0 1690700 -389.29913 -389.29913 0.011694501 0.049915202 0.071261648 -0.086093346 -389.29913 0 1690800 -389.29913 -389.29913 0.0032175435 0.0044414075 0.003501926 0.001709297 -389.29913 0 1690900 -389.29913 -389.29913 -0.00052658888 -0.00055474133 -0.00064008147 -0.00038494384 -389.29913 0 1691000 -389.29913 -389.29913 0.00017666891 0.00018461004 0.00017946224 0.00016593446 -389.29913 0 1691100 -389.29913 -389.29913 -4.5057776e-08 -4.7598325e-08 -1.4004448e-07 5.2469474e-08 -389.29913 0 1691200 -389.29913 -389.29913 -9.2918355e-09 2.107297e-08 -3.4333014e-07 2.9438166e-07 -389.29913 0 1691298 -389.29913 -389.29913 -6.160363e-09 -1.9152304e-09 -1.6751118e-09 -1.4890747e-08 -389.29913 0 Loop time of 0.500658 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298921018 -389.29912504 -389.29912504 Force two-norm initial, final = 0.228551 1.83492e-11 Force max component initial, final = 0.189501 1.76875e-11 Final line search alpha, max atom move = 1 1.76875e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41759 | 0.41759 | 0.41759 | 0.0 | 83.41 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.60 Comm | 0.017331 | 0.017331 | 0.017331 | 0.0 | 3.46 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.13 Other | | 0.05194 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1691298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691298 -389.28752 -389.28752 43.538044 28.500346 -7.3462349 109.46002 -389.28752 0 1691300 -389.28753 -389.28753 -8.0332589 -5.8745558 -5.9941359 -12.231085 -389.28753 0 1691400 -389.28759 -389.28759 -0.55927082 1.4134291 -2.143568 -0.94767364 -389.28759 0 1691500 -389.28759 -389.28759 0.016034674 0.061346771 0.012377024 -0.025619774 -389.28759 0 1691600 -389.28759 -389.28759 0.021955871 0.0338606 0.035277626 -0.0032706149 -389.28759 0 1691700 -389.28759 -389.28759 -0.040777441 -0.039020196 -0.052178525 -0.031133603 -389.28759 0 1691800 -389.28759 -389.28759 -9.8937566e-05 -0.00026666563 0.0001726187 -0.00020276577 -389.28759 0 1691900 -389.28759 -389.28759 -2.0170057e-05 -0.00026315156 0.00022200645 -1.9365062e-05 -389.28759 0 1692000 -389.28759 -389.28759 -1.9529638e-06 -3.1938243e-06 -8.9418178e-07 -1.7708852e-06 -389.28759 0 1692100 -389.28759 -389.28759 -9.1756202e-08 -3.6081843e-07 -1.3159533e-08 9.8709352e-08 -389.28759 0 1692200 -389.28759 -389.28759 -5.6076646e-09 -6.8609736e-09 4.5981502e-09 -1.456017e-08 -389.28759 0 1692231 -389.28759 -389.28759 1.1150796e-08 3.3927085e-11 2.2181898e-08 1.1236563e-08 -389.28759 0 Loop time of 0.50635 on 1 procs for 933 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 = -389.287523259 -389.287589534 -389.287589534 Force two-norm initial, final = 0.135804 3.28313e-11 Force max component initial, final = 0.130034 2.63544e-11 Final line search alpha, max atom move = 1 2.63544e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4308 | 0.4308 | 0.4308 | 0.0 | 85.08 Neigh | 0.0064325 | 0.0064325 | 0.0064325 | 0.0 | 1.27 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 3.32 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.13 Other | | 0.0515 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1692231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692231 -389.27982 -389.27982 -15.725627 -100.47391 -19.953448 73.250479 -389.27982 0 1692300 -389.27986 -389.27986 3.0397946 2.3160175 1.3757004 5.427666 -389.27986 0 1692400 -389.27986 -389.27986 0.025005026 0.26094239 0.023038423 -0.20896574 -389.27986 0 1692500 -389.27986 -389.27986 -0.0010231246 -0.0045592299 0.001882068 -0.00039221202 -389.27986 0 1692600 -389.27986 -389.27986 0.0012680775 0.00043426933 0.00082544524 0.0025445179 -389.27986 0 1692643 -389.27986 -389.27986 2.4148478e-07 2.4460304e-06 1.3437332e-07 -1.8559493e-06 -389.27986 0 Loop time of 0.228402 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279822672 -389.279863666 -389.279863666 Force two-norm initial, final = 0.15028 4.5907e-08 Force max component initial, final = 0.119366 1.11616e-08 Final line search alpha, max atom move = 1 1.11616e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18994 | 0.18994 | 0.18994 | 0.0 | 83.16 Neigh | 0.0075719 | 0.0075719 | 0.0075719 | 0.0 | 3.32 Comm | 0.0077355 | 0.0077355 | 0.0077355 | 0.0 | 3.39 Output | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.13 Other | | 0.02281 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1692643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692643 -389.28107 -389.28107 3.5913368 -41.230658 -18.103104 70.107772 -389.28107 0 1692700 -389.28113 -389.28113 4.0349474 -0.73142895 7.2491383 5.5871329 -389.28113 0 1692800 -389.28113 -389.28113 0.10793112 0.14534185 -0.23872415 0.41717565 -389.28113 0 1692900 -389.28113 -389.28113 0.031762733 -0.046832109 0.1595271 -0.017406789 -389.28113 0 1693000 -389.28113 -389.28113 0.056826157 0.052057215 0.056777418 0.061643838 -389.28113 0 1693100 -389.28113 -389.28113 -0.0020761498 0.025198747 -0.048208497 0.016781301 -389.28113 0 1693200 -389.28113 -389.28113 -0.00024497711 -0.00051464119 7.9743681e-05 -0.00030003381 -389.28113 0 1693300 -389.28113 -389.28113 -1.3531557e-05 -3.5887013e-05 1.1337015e-05 -1.6044674e-05 -389.28113 0 1693400 -389.28113 -389.28113 2.4102495e-06 3.9968066e-06 1.6560528e-06 1.5778891e-06 -389.28113 0 1693500 -389.28113 -389.28113 2.5733859e-10 -2.2269944e-10 1.0585188e-08 -9.5904731e-09 -389.28113 0 1693522 -389.28113 -389.28113 3.4561413e-08 5.2663442e-08 4.6002266e-08 5.0185318e-09 -389.28113 0 Loop time of 0.471713 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281066264 -389.28112657 -389.28112657 Force two-norm initial, final = 0.102673 8.44536e-11 Force max component initial, final = 0.083289 6.25699e-11 Final line search alpha, max atom move = 1 6.25699e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40474 | 0.40474 | 0.40474 | 0.0 | 85.80 Neigh | 0.0028689 | 0.0028689 | 0.0028689 | 0.0 | 0.61 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.13 Other | | 0.04802 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1693522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693522 -389.29258 -389.29258 -39.935041 -114.19696 -37.682443 32.074283 -389.29258 0 1693600 -389.29273 -389.29273 -0.054216722 0.29447693 0.076343919 -0.53347101 -389.29273 0 1693700 -389.29273 -389.29273 0.053454771 0.078119699 0.13676291 -0.054518299 -389.29273 0 1693800 -389.29273 -389.29273 0.081498361 0.00019303369 0.09427738 0.15002467 -389.29273 0 1693900 -389.29273 -389.29273 -0.00098474225 -0.0010508145 -0.0011616305 -0.00074178173 -389.29273 0 1694000 -389.29273 -389.29273 -7.5547041e-06 -7.6818786e-06 -8.2579812e-06 -6.7242524e-06 -389.29273 0 1694100 -389.29273 -389.29273 8.87328e-08 1.8526459e-07 -1.2446152e-08 9.3379965e-08 -389.29273 0 1694137 -389.29273 -389.29273 -2.4076749e-09 -4.1443945e-09 1.9890652e-09 -5.0676953e-09 -389.29273 0 Loop time of 0.329561 on 1 procs for 615 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 = -389.292577688 -389.292729959 -389.292729959 Force two-norm initial, final = 0.156121 1.93743e-11 Force max component initial, final = 0.135669 6.01967e-12 Final line search alpha, max atom move = 1 6.01967e-12 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 85.76 Neigh | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.72 Comm | 0.010713 | 0.010713 | 0.010713 | 0.0 | 3.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.14 Other | | 0.03334 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1694137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694137 -389.31447 -389.31447 47.125965 73.902602 -16.137733 83.613025 -389.31447 0 1694200 -389.3146 -389.3146 -0.24724588 0.98599559 -3.5493983 1.821665 -389.3146 0 1694300 -389.3146 -389.3146 0.074983209 0.33002809 -0.022647791 -0.082430669 -389.3146 0 1694400 -389.3146 -389.3146 0.22697431 0.3766043 0.1860456 0.11827304 -389.3146 0 1694500 -389.3146 -389.3146 0.0076072626 -0.0063635695 0.019441942 0.0097434147 -389.3146 0 1694557 -389.3146 -389.3146 -0.0025005662 0.011307913 -0.0015778791 -0.017231732 -389.3146 0 Loop time of 0.227393 on 1 procs for 420 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 = -389.31447371 -389.314601252 -389.314601252 Force two-norm initial, final = 0.140771 2.47334e-05 Force max component initial, final = 0.0993301 2.04704e-05 Final line search alpha, max atom move = 1 2.04704e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19325 | 0.19325 | 0.19325 | 0.0 | 84.99 Neigh | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 1.49 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 3.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.15 Other | | 0.0229 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694557 -389.34329 -389.34329 98.974049 165.91066 -3.9074747 134.91896 -389.34329 0 1694600 -389.34345 -389.34345 25.166302 35.961078 30.98257 8.5552581 -389.34345 0 1694700 -389.34347 -389.34347 -1.7027643 -2.2837365 -3.4670639 0.64250733 -389.34347 0 1694800 -389.34347 -389.34347 -0.37949594 -0.96576211 -0.40237318 0.22964747 -389.34347 0 1694900 -389.34347 -389.34347 -0.2530056 -0.29822758 -0.042760131 -0.41802909 -389.34347 0 1695000 -389.34347 -389.34347 -0.0014376583 -0.0026176749 -0.0013834068 -0.00031189329 -389.34347 0 1695100 -389.34347 -389.34347 0.00019179731 -0.00021434396 0.00023692749 0.0005528084 -389.34347 0 1695200 -389.34347 -389.34347 1.5710999e-06 1.8731822e-05 -6.6994722e-06 -7.3190504e-06 -389.34347 0 1695300 -389.34347 -389.34347 1.8822995e-07 1.4270374e-07 2.6233179e-07 1.5965431e-07 -389.34347 0 1695400 -389.34347 -389.34347 1.8603346e-08 -7.5744811e-08 7.1698196e-08 5.9856653e-08 -389.34347 0 1695500 -389.34347 -389.34347 8.5072551e-09 6.3253581e-09 6.0444549e-09 1.3151952e-08 -389.34347 0 1695542 -389.34347 -389.34347 4.1710028e-09 1.7999368e-08 -1.3307284e-08 7.8209248e-09 -389.34347 0 Loop time of 0.541659 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343293808 -389.343467214 -389.343467214 Force two-norm initial, final = 0.25742 3.71012e-11 Force max component initial, final = 0.19711 2.13842e-11 Final line search alpha, max atom move = 1 2.13842e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45787 | 0.45787 | 0.45787 | 0.0 | 84.53 Neigh | 0.01064 | 0.01064 | 0.01064 | 0.0 | 1.96 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.30 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.13 Other | | 0.05446 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1695542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695542 -389.37501 -389.37501 114.55341 149.51302 5.7813616 188.36586 -389.37501 0 1695600 -389.37528 -389.37528 -13.726986 -13.858293 -11.480327 -15.842337 -389.37528 0 1695700 -389.37528 -389.37528 -0.63861805 0.66689799 -1.8857219 -0.69703024 -389.37528 0 1695800 -389.37528 -389.37528 -0.29515156 -0.50363572 -0.068213783 -0.31360517 -389.37528 0 1695900 -389.37528 -389.37528 -0.73747741 -0.87614123 -0.90501146 -0.43127953 -389.37528 0 1696000 -389.37528 -389.37528 -0.0055907719 -0.0027964833 -0.02065464 0.0066788079 -389.37528 0 1696100 -389.37528 -389.37528 -0.00010616545 9.9213868e-06 -0.00026474671 -6.3671036e-05 -389.37528 0 1696200 -389.37528 -389.37528 -4.5453554e-08 -1.1109542e-07 3.6226707e-08 -6.1491944e-08 -389.37528 0 1696300 -389.37528 -389.37528 -1.6224761e-07 -7.8559698e-08 -9.8768347e-08 -3.094148e-07 -389.37528 0 1696379 -389.37528 -389.37528 2.760987e-09 -3.6056446e-09 9.6318523e-09 2.2567532e-09 -389.37528 0 Loop time of 0.456665 on 1 procs for 837 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 = -389.375008167 -389.375284349 -389.375284349 Force two-norm initial, final = 0.289697 1.26803e-11 Force max component initial, final = 0.223819 1.1448e-11 Final line search alpha, max atom move = 1 1.1448e-11 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 84.17 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 2.39 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 3.33 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.13 Other | | 0.0455 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1696379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696379 -389.4056 -389.4056 -52.323493 4.0088743 -15.178663 -145.80069 -389.4056 0 1696400 -389.40596 -389.40596 10.428777 22.755532 21.066718 -12.53592 -389.40596 0 1696500 -389.40604 -389.40604 -1.4143214 1.2356954 -4.4942695 -0.98439005 -389.40604 0 1696600 -389.40605 -389.40605 -0.10691228 -0.14587278 -0.14651365 -0.028350411 -389.40605 0 1696700 -389.40605 -389.40605 0.10569753 0.09547235 0.10377936 0.11784087 -389.40605 0 1696800 -389.40605 -389.40605 0.075573422 0.074426964 0.052332167 0.099961134 -389.40605 0 1696900 -389.40605 -389.40605 -0.0068909928 -0.0075502026 -0.0062658638 -0.0068569122 -389.40605 0 1696937 -389.40605 -389.40605 0.00021371676 1.303436e-05 0.0003314607 0.00029665523 -389.40605 0 Loop time of 0.325376 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405603154 -389.406045998 -389.406045998 Force two-norm initial, final = 0.184114 8.10865e-07 Force max component initial, final = 0.173272 3.9384e-07 Final line search alpha, max atom move = 1 3.9384e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25926 | 0.25926 | 0.25926 | 0.0 | 79.68 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 6.77 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 3.51 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.12 Other | | 0.03222 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 74 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 : 1696937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696937 -389.43123 -389.43123 -71.677421 -33.588657 -13.213956 -168.22965 -389.43123 0 1697000 -389.43162 -389.43162 -6.8610443 -5.3988816 -13.238976 -1.9452752 -389.43162 0 1697100 -389.43164 -389.43164 0.61898543 -0.35431597 0.47944108 1.7318312 -389.43164 0 1697200 -389.43164 -389.43164 0.20429326 0.11099758 0.2821716 0.21971061 -389.43164 0 1697300 -389.43164 -389.43164 0.07128955 -0.22598893 0.052466947 0.38739064 -389.43164 0 1697341 -389.43164 -389.43164 -0.0041694354 -0.027860898 -0.054952787 0.070305379 -389.43164 0 Loop time of 0.238395 on 1 procs for 404 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 = -389.431225472 -389.43164054 -389.43164054 Force two-norm initial, final = 0.21035 0.000119073 Force max component initial, final = 0.199902 8.35496e-05 Final line search alpha, max atom move = 1 8.35496e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18963 | 0.18963 | 0.18963 | 0.0 | 79.54 Neigh | 0.017477 | 0.017477 | 0.017477 | 0.0 | 7.33 Comm | 0.0084229 | 0.0084229 | 0.0084229 | 0.0 | 3.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.11 Other | | 0.02255 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 1697341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697341 -389.44529 -389.44529 -15.094825 -10.869737 -18.305477 -16.109259 -389.44529 0 1697400 -389.44533 -389.44533 0.39165427 0.028858643 0.66335138 0.48275279 -389.44533 0 1697500 -389.44533 -389.44533 0.35557642 0.88895857 -0.2267472 0.4045179 -389.44533 0 1697600 -389.44533 -389.44533 0.10298552 0.062091874 0.1398973 0.10696737 -389.44533 0 1697700 -389.44533 -389.44533 0.05038271 0.036189446 0.068703643 0.046255039 -389.44533 0 1697800 -389.44533 -389.44533 -0.00028379335 -0.0016389106 0.00047637981 0.00031115076 -389.44533 0 1697900 -389.44533 -389.44533 -5.061647e-06 6.4174341e-05 -2.503541e-05 -5.4323871e-05 -389.44533 0 1698000 -389.44533 -389.44533 -2.9628857e-07 9.264518e-08 -1.231664e-06 2.5015307e-07 -389.44533 0 1698082 -389.44533 -389.44533 -4.0744641e-08 -3.2320129e-08 -4.5098323e-08 -4.481547e-08 -389.44533 0 Loop time of 0.404721 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445290679 -389.445329217 -389.445329217 Force two-norm initial, final = 0.0384657 8.7598e-11 Force max component initial, final = 0.0217485 5.35797e-11 Final line search alpha, max atom move = 1 5.35797e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34568 | 0.34568 | 0.34568 | 0.0 | 85.41 Neigh | 0.0040462 | 0.0040462 | 0.0040462 | 0.0 | 1.00 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 3.27 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.04114 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698082 -389.44239 -389.44239 -72.02875 -60.274372 -46.320004 -109.49187 -389.44239 0 1698100 -389.44246 -389.44246 -6.8889319 -2.7665677 2.8392086 -20.739437 -389.44246 0 1698200 -389.4425 -389.4425 -0.12121707 -0.15202757 -0.12418486 -0.087438786 -389.4425 0 1698300 -389.4425 -389.4425 0.0042368132 0.1116846 -0.02460075 -0.074373412 -389.4425 0 1698400 -389.4425 -389.4425 -0.039261445 -0.13966449 -0.083997904 0.10587806 -389.4425 0 1698500 -389.4425 -389.4425 -0.013315113 0.072800261 -0.044578773 -0.068166829 -389.4425 0 1698600 -389.4425 -389.4425 -0.00015684548 -0.00017494468 -9.5905096e-05 -0.00019968665 -389.4425 0 1698655 -389.4425 -389.4425 -3.9205454e-07 -2.5857671e-07 -3.9809957e-06 3.0634088e-06 -389.4425 0 Loop time of 0.329675 on 1 procs for 573 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 = -389.442389497 -389.442499382 -389.442499382 Force two-norm initial, final = 0.159386 5.39813e-08 Force max component initial, final = 0.130082 1.20825e-08 Final line search alpha, max atom move = 1 1.20825e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26819 | 0.26819 | 0.26819 | 0.0 | 81.35 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 5.52 Comm | 0.011252 | 0.011252 | 0.011252 | 0.0 | 3.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.13 Other | | 0.0315 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1698655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698655 -389.41774 -389.41774 -142.1989 -150.93863 -53.943575 -221.71448 -389.41774 0 1698700 -389.41798 -389.41798 -8.0081024 11.158897 -24.81252 -10.370685 -389.41798 0 1698800 -389.418 -389.418 0.0043747112 0.16680921 -0.14041444 -0.013270642 -389.418 0 1698900 -389.418 -389.418 -0.23803939 -0.12506044 -0.21543017 -0.37362756 -389.418 0 1699000 -389.418 -389.418 -0.055520945 -0.073977518 -0.061713052 -0.030872265 -389.418 0 1699100 -389.418 -389.418 -0.007723366 -0.0094946009 -0.0098547333 -0.0038207639 -389.418 0 1699200 -389.418 -389.418 -1.7803003e-05 3.8751994e-05 -0.00010677548 1.4614474e-05 -389.418 0 1699300 -389.418 -389.418 0.00024627452 0.00027575119 0.00013774829 0.00032532406 -389.418 0 1699400 -389.418 -389.418 -7.7431449e-07 4.0448598e-07 -3.9645047e-06 1.2370752e-06 -389.418 0 1699500 -389.418 -389.418 -1.2582828e-08 -3.9930278e-08 4.02379e-08 -3.8056106e-08 -389.418 0 1699600 -389.418 -389.418 -3.369418e-09 4.5037737e-09 -8.2587822e-09 -6.3532456e-09 -389.418 0 1699618 -389.418 -389.418 -6.9112059e-09 3.9502479e-09 -1.4676342e-08 -1.0007523e-08 -389.418 0 Loop time of 0.529971 on 1 procs for 963 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417744346 -389.418003939 -389.418003939 Force two-norm initial, final = 0.326305 2.21224e-11 Force max component initial, final = 0.263372 1.74295e-11 Final line search alpha, max atom move = 1 1.74295e-11 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44798 | 0.44798 | 0.44798 | 0.0 | 84.53 Neigh | 0.011376 | 0.011376 | 0.011376 | 0.0 | 2.15 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 3.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.05241 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 40 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 : 1699618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699618 -389.36269 -389.36269 31.544051 -34.733479 -19.020822 148.38645 -389.36269 0 1699700 -389.36373 -389.36373 -0.11745775 -0.017825232 -0.31511589 -0.019432134 -389.36373 0 1699800 -389.36373 -389.36373 0.10893884 0.14505901 0.074413599 0.1073439 -389.36373 0 1699900 -389.36373 -389.36373 0.11142498 0.21669965 0.061198236 0.056377047 -389.36373 0 1700000 -389.36373 -389.36373 -0.050417811 -0.040665606 -0.07387962 -0.036708207 -389.36373 0 1700090 -389.36373 -389.36373 -1.1929412e-05 0.00031515675 0.00015429486 -0.00050523984 -389.36373 0 Loop time of 0.269341 on 1 procs for 472 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 = -389.36269318 -389.363730909 -389.363730909 Force two-norm initial, final = 0.222917 9.39048e-07 Force max component initial, final = 0.176232 5.99995e-07 Final line search alpha, max atom move = 1 5.99995e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2196 | 0.2196 | 0.2196 | 0.0 | 81.53 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 5.32 Comm | 0.0092232 | 0.0092232 | 0.0092232 | 0.0 | 3.42 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.13 Other | | 0.0258 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1700090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700090 -389.27903 -389.27903 187.96065 85.675066 26.535824 451.67106 -389.27903 0 1700100 -389.28197 -389.28197 123.10191 30.215238 -45.630515 384.721 -389.28197 0 1700200 -389.28262 -389.28262 -0.46264598 -0.29056269 0.0089267604 -1.106302 -389.28262 0 1700300 -389.28263 -389.28263 0.24914409 0.26402839 0.22313994 0.26026394 -389.28263 0 1700400 -389.28263 -389.28263 0.087932884 0.12821701 0.06984775 0.065733896 -389.28263 0 1700447 -389.28263 -389.28263 -0.010153586 -0.019582749 -0.020390058 0.0095120493 -389.28263 0 Loop time of 0.212172 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279027895 -389.282626568 -389.282626568 Force two-norm initial, final = 0.592002 4.17162e-05 Force max component initial, final = 0.536456 2.42228e-05 Final line search alpha, max atom move = 1 2.42228e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16698 | 0.16698 | 0.16698 | 0.0 | 78.70 Neigh | 0.017627 | 0.017627 | 0.017627 | 0.0 | 8.31 Comm | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 3.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.13 Other | | 0.01973 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1700447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700447 -389.17714 -389.17714 333.60653 210.40366 92.046446 698.36948 -389.17714 0 1700500 -389.18386 -389.18386 -4.8040675 -16.195601 -18.290582 20.07398 -389.18386 0 1700600 -389.18398 -389.18398 10.235585 7.2695058 12.200558 11.236692 -389.18398 0 1700700 -389.18398 -389.18398 0.045698354 0.025782979 0.0088607842 0.1024513 -389.18398 0 1700800 -389.18398 -389.18398 0.098739843 0.2515756 -0.18653041 0.23117434 -389.18398 0 1700900 -389.18398 -389.18398 0.02054346 0.032337184 0.0172571 0.012036095 -389.18398 0 1700976 -389.18398 -389.18398 0.00019446729 -0.00049095326 0.00046232635 0.00061202879 -389.18398 0 Loop time of 0.310302 on 1 procs for 529 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 = -389.177137723 -389.183983309 -389.183983309 Force two-norm initial, final = 0.92445 1.50388e-06 Force max component initial, final = 0.829679 7.27061e-07 Final line search alpha, max atom move = 1 7.27061e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24601 | 0.24601 | 0.24601 | 0.0 | 79.28 Neigh | 0.02351 | 0.02351 | 0.02351 | 0.0 | 7.58 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 3.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Other | | 0.02947 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1700976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700976 -389.066 -389.066 322.40877 122.44026 56.306858 788.47919 -389.066 0 1701000 -389.07337 -389.07337 -165.30048 -193.53715 -140.43859 -161.9257 -389.07337 0 1701100 -389.07421 -389.07421 -25.328435 -9.3545996 -12.777515 -53.853191 -389.07421 0 1701200 -389.07424 -389.07424 0.11539698 0.19936104 0.13092861 0.015901296 -389.07424 0 1701300 -389.07424 -389.07424 0.5858323 1.0792779 0.1179172 0.5603018 -389.07424 0 1701400 -389.07424 -389.07424 -0.084489551 -0.24217597 0.020695981 -0.031988666 -389.07424 0 1701500 -389.07424 -389.07424 -0.013114529 -0.095445366 0.061170364 -0.005068584 -389.07424 0 1701600 -389.07424 -389.07424 -0.060063789 -0.058003833 -0.086667178 -0.035520356 -389.07424 0 1701700 -389.07424 -389.07424 -0.00013749915 0.0054855978 -0.0020117918 -0.0038863034 -389.07424 0 1701800 -389.07424 -389.07424 -6.4810396e-06 4.9220501e-05 -0.00015029899 8.1635367e-05 -389.07424 0 1701867 -389.07424 -389.07424 7.3294966e-07 -1.091536e-05 -5.7927957e-06 1.8907005e-05 -389.07424 0 Loop time of 0.511687 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066004501 -389.074238503 -389.074238503 Force two-norm initial, final = 1.00357 2.78815e-08 Force max component initial, final = 0.93717 2.24683e-08 Final line search alpha, max atom move = 1 2.24683e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41484 | 0.41484 | 0.41484 | 0.0 | 81.07 Neigh | 0.028707 | 0.028707 | 0.028707 | 0.0 | 5.61 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 3.50 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.04944 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14327 ave 14327 max 14327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14327 Ave neighs/atom = 123.509 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701867 -388.95092 -388.95092 429.97022 236.2996 139.02962 914.58144 -388.95092 0 1701900 -388.96108 -388.96108 -202.13599 -143.57054 -132.65433 -330.18311 -388.96108 0 1702000 -388.96187 -388.96187 -0.011431756 -1.0577868 1.8679516 -0.84446007 -388.96187 0 1702100 -388.96188 -388.96188 0.9272603 0.88875445 1.3342331 0.55879333 -388.96188 0 1702200 -388.96188 -388.96188 0.84767652 0.92756809 1.0877954 0.52766607 -388.96188 0 1702300 -388.96188 -388.96188 0.46074536 0.46143538 0.30030453 0.62049618 -388.96188 0 1702400 -388.96188 -388.96188 0.16087431 0.023710759 0.043480498 0.41543168 -388.96188 0 1702500 -388.96188 -388.96188 -0.011284691 0.024023584 0.15665341 -0.21453107 -388.96188 0 1702600 -388.96188 -388.96188 0.26033371 0.26135289 0.25016702 0.26948121 -388.96188 0 1702700 -388.96188 -388.96188 0.0050183472 0.0046086333 0.0053361898 0.0051102185 -388.96188 0 1702800 -388.96188 -388.96188 5.6036935e-05 0.00025005914 0.0001770713 -0.00025901963 -388.96188 0 1702900 -388.96188 -388.96188 -0.0002486369 -0.00019260571 -0.00018108885 -0.00037221614 -388.96188 0 1702973 -388.96188 -388.96188 4.1075694e-07 6.7912262e-07 5.5474331e-07 -1.5950995e-09 -388.96188 0 Loop time of 0.636952 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950923494 -388.961883467 -388.961883467 Force two-norm initial, final = 1.18756 1.52944e-09 Force max component initial, final = 1.08762 8.08347e-10 Final line search alpha, max atom move = 1 8.08347e-10 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51417 | 0.51417 | 0.51417 | 0.0 | 80.72 Neigh | 0.037848 | 0.037848 | 0.037848 | 0.0 | 5.94 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 3.50 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.13 Other | | 0.06171 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702973 -388.84567 -388.84567 498.47447 383.43308 209.49996 902.49038 -388.84567 0 1703000 -388.85592 -388.85592 -74.595409 -61.140806 -66.019904 -96.625517 -388.85592 0 1703100 -388.8571 -388.8571 0.73867147 3.6071723 4.1493222 -5.5404801 -388.8571 0 1703200 -388.85714 -388.85714 1.4061929 3.1132787 0.85596253 0.2493375 -388.85714 0 1703300 -388.85714 -388.85714 0.70557046 1.4919896 0.35886712 0.26585464 -388.85714 0 1703400 -388.85714 -388.85714 0.32206657 0.38418072 0.38303232 0.19898667 -388.85714 0 1703500 -388.85714 -388.85714 0.081181343 0.088066306 0.079622823 0.0758549 -388.85714 0 1703590 -388.85714 -388.85714 0.013008797 0.012543487 0.015244637 0.011238268 -388.85714 0 Loop time of 0.361626 on 1 procs for 617 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 = -388.845668372 -388.85714346 -388.85714346 Force two-norm initial, final = 1.24393 2.87828e-05 Force max component initial, final = 1.07402 1.81554e-05 Final line search alpha, max atom move = 1 1.81554e-05 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28808 | 0.28808 | 0.28808 | 0.0 | 79.66 Neigh | 0.025918 | 0.025918 | 0.025918 | 0.0 | 7.17 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 3.55 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.13 Other | | 0.03424 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703590 -388.75713 -388.75713 444.33049 296.32206 202.85344 833.81596 -388.75713 0 1703600 -388.76508 -388.76508 486.77937 464.30714 471.81854 524.21242 -388.76508 0 1703700 -388.76776 -388.76776 -9.2010181 -9.5803708 -9.1848832 -8.8378002 -388.76776 0 1703800 -388.76793 -388.76793 -0.17766673 -0.727276 0.1934007 0.00087512363 -388.76793 0 1703900 -388.76793 -388.76793 -0.50931895 0.1299807 -0.55395616 -1.1039814 -388.76793 0 1704000 -388.76793 -388.76793 -0.92719336 -1.4030262 -0.40282273 -0.97573114 -388.76793 0 1704100 -388.76793 -388.76793 -0.040964847 -0.043793323 -0.076316616 -0.0027846005 -388.76793 0 1704200 -388.76793 -388.76793 -0.09883592 -0.1848794 -0.0090273797 -0.10260098 -388.76793 0 1704300 -388.76793 -388.76793 0.056380283 0.06766562 0.1203225 -0.018847272 -388.76793 0 1704400 -388.76793 -388.76793 0.017549618 -0.24714009 0.086623825 0.21316512 -388.76793 0 1704500 -388.76793 -388.76793 -0.050201063 -0.032325492 -0.070574259 -0.047703438 -388.76793 0 1704600 -388.76793 -388.76793 -0.00068046576 0.013486125 -0.004465871 -0.011061651 -388.76793 0 1704700 -388.76793 -388.76793 -9.6903028e-05 -0.0047197649 0.0022902356 0.0021388202 -388.76793 0 1704800 -388.76793 -388.76793 -1.2781175e-05 -8.1194707e-06 0.0001752519 -0.00020547595 -388.76793 0 1704900 -388.76793 -388.76793 2.2310991e-09 -1.1890423e-06 6.7519741e-07 5.2053816e-07 -388.76793 0 1705000 -388.76793 -388.76793 1.8425724e-08 2.2083868e-08 2.1159696e-08 1.2033608e-08 -388.76793 0 1705100 -388.76793 -388.76793 -7.8115628e-11 -2.1841202e-09 1.5970285e-09 3.5274483e-10 -388.76793 0 1705132 -388.76793 -388.76793 1.9711794e-09 2.5129322e-09 1.4917574e-09 1.9088488e-09 -388.76793 0 Loop time of 0.856431 on 1 procs for 1542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757131755 -388.767927635 -388.767927635 Force two-norm initial, final = 1.12559 5.65008e-12 Force max component initial, final = 0.993161 2.99582e-12 Final line search alpha, max atom move = 1 2.99582e-12 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71503 | 0.71503 | 0.71503 | 0.0 | 83.49 Neigh | 0.027034 | 0.027034 | 0.027034 | 0.0 | 3.16 Comm | 0.028722 | 0.028722 | 0.028722 | 0.0 | 3.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.13 Other | | 0.08433 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 93 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 : 1705132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705132 -388.68545 -388.68545 377.55827 320.80038 109.79859 702.07583 -388.68545 0 1705200 -388.69523 -388.69523 137.58359 235.21608 -25.342083 202.87677 -388.69523 0 1705300 -388.69578 -388.69578 9.6107558 9.3049644 10.789043 8.7382602 -388.69578 0 1705400 -388.6958 -388.6958 0.0039768477 -0.45415285 0.55791955 -0.091836159 -388.6958 0 1705500 -388.6958 -388.6958 0.056019483 0.2694841 -0.07200496 -0.029420694 -388.6958 0 1705600 -388.6958 -388.6958 0.20055775 -0.0087352916 0.12770231 0.48270622 -388.6958 0 1705700 -388.6958 -388.6958 0.019619094 -0.026251076 0.029376007 0.05573235 -388.6958 0 1705800 -388.6958 -388.6958 0.01072572 0.0061636733 0.01257088 0.013442608 -388.6958 0 1705900 -388.6958 -388.6958 0.00027814311 3.5264997e-05 0.0010697986 -0.00027063425 -388.6958 0 1705959 -388.6958 -388.6958 6.438955e-05 -0.00018144354 0.00010201867 0.00027259352 -388.6958 0 Loop time of 0.461631 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685449728 -388.695798988 -388.695798988 Force two-norm initial, final = 0.966314 4.23815e-07 Force max component initial, final = 0.836966 3.24923e-07 Final line search alpha, max atom move = 1 3.24923e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37811 | 0.37811 | 0.37811 | 0.0 | 81.91 Neigh | 0.021597 | 0.021597 | 0.021597 | 0.0 | 4.68 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 3.46 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.13 Other | | 0.04526 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 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 : 1705959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705959 -388.63586 -388.63586 308.2509 313.33853 98.646906 512.76726 -388.63586 0 1706000 -388.64456 -388.64456 -20.75437 -25.080197 -6.3910364 -30.791875 -388.64456 0 1706100 -388.64665 -388.64665 1.6748842 3.1939912 -5.1835998 7.0142612 -388.64665 0 1706200 -388.64674 -388.64674 1.50536 3.9142607 -0.42819656 1.0300158 -388.64674 0 1706300 -388.64674 -388.64674 1.6846597 2.7039998 2.0325719 0.31740742 -388.64674 0 1706400 -388.64674 -388.64674 -0.39846661 0.20459228 -0.81133035 -0.58866175 -388.64674 0 1706500 -388.64674 -388.64674 -0.57709924 -1.5014121 0.24311388 -0.47299946 -388.64674 0 1706600 -388.64675 -388.64675 -0.18818163 -0.040003902 -0.25776296 -0.26677802 -388.64675 0 1706700 -388.64675 -388.64675 -0.055970057 0.042150088 -0.098551968 -0.11150829 -388.64675 0 1706800 -388.64675 -388.64675 -0.0021042517 -0.00023891436 -0.0039611321 -0.0021127087 -388.64675 0 1706900 -388.64675 -388.64675 0.0025890269 0.002428107 0.00418691 0.0011520638 -388.64675 0 1707000 -388.64675 -388.64675 5.7903726e-06 -5.7057851e-05 2.9745195e-05 4.4683774e-05 -388.64675 0 1707100 -388.64675 -388.64675 -7.9393095e-06 -8.0385376e-06 -8.0199946e-06 -7.7593963e-06 -388.64675 0 1707200 -388.64675 -388.64675 -1.8319857e-05 -1.5976263e-05 -1.9030669e-05 -1.9952639e-05 -388.64675 0 1707300 -388.64675 -388.64675 -4.524198e-06 -3.6444187e-06 -3.3318964e-06 -6.5962789e-06 -388.64675 0 1707400 -388.64675 -388.64675 1.2962755e-06 2.8875592e-06 -1.8269978e-06 2.8282652e-06 -388.64675 0 1707500 -388.64675 -388.64675 3.4287245e-08 -6.2553264e-08 5.4470924e-08 1.1094407e-07 -388.64675 0 1707569 -388.64675 -388.64675 -5.5522502e-09 -7.6262582e-09 -6.968676e-09 -2.0618162e-09 -388.64675 0 Loop time of 0.885352 on 1 procs for 1610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635859264 -388.646745162 -388.646745162 Force two-norm initial, final = 0.756752 1.29856e-11 Force max component initial, final = 0.611907 9.11139e-12 Final line search alpha, max atom move = 1 9.11139e-12 Iterations, force evaluations = 1610 3219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.734 | 0.734 | 0.734 | 0.0 | 82.91 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 3.58 Comm | 0.030241 | 0.030241 | 0.030241 | 0.0 | 3.42 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.13 Other | | 0.08805 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14198 Ave neighs/atom = 122.397 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707569 -388.60847 -388.60847 273.12641 307.24031 70.687083 441.45184 -388.60847 0 1707600 -388.61379 -388.61379 35.514044 4.0085992 45.312453 57.221079 -388.61379 0 1707700 -388.61564 -388.61564 -1.8940699 -0.80931479 -4.1439932 -0.72890161 -388.61564 0 1707800 -388.61574 -388.61574 0.75961686 1.052695 -0.12525012 1.3514057 -388.61574 0 1707900 -388.61574 -388.61574 -0.046512831 0.70791598 -0.70888588 -0.1385686 -388.61574 0 1708000 -388.61574 -388.61574 0.042116587 -0.2929906 0.26048601 0.15885435 -388.61574 0 1708100 -388.61574 -388.61574 9.4052807e-05 0.00039574855 -4.9260897e-05 -6.4329233e-05 -388.61574 0 1708200 -388.61574 -388.61574 3.7253519e-06 4.0847151e-05 -3.5608767e-05 5.9376717e-06 -388.61574 0 1708300 -388.61574 -388.61574 -3.7173029e-06 -4.762192e-06 -5.412587e-06 -9.7712962e-07 -388.61574 0 1708400 -388.61574 -388.61574 -5.5535842e-09 -4.4096335e-09 -9.2798069e-09 -2.971312e-09 -388.61574 0 1708500 -388.61574 -388.61574 -1.6902524e-09 -1.6102751e-09 -1.5169551e-09 -1.9435269e-09 -388.61574 0 1708586 -388.61574 -388.61574 -1.8180767e-09 -8.1164021e-10 -3.0613075e-09 -1.5812823e-09 -388.61574 0 Loop time of 0.561379 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608467637 -388.615743625 -388.615743625 Force two-norm initial, final = 0.669856 4.68733e-12 Force max component initial, final = 0.527411 3.66217e-12 Final line search alpha, max atom move = 1 3.66217e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46237 | 0.46237 | 0.46237 | 0.0 | 82.36 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 4.14 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 3.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.13 Other | | 0.0556 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708586 -388.59745 -388.59745 341.56373 438.80095 93.068545 492.8217 -388.59745 0 1708600 -388.60197 -388.60197 -35.732204 -23.768366 -83.966455 0.53820983 -388.60197 0 1708700 -388.61575 -388.61575 -91.108445 -165.83358 -119.42154 11.929789 -388.61575 0 1708800 -388.61716 -388.61716 23.440392 17.84618 16.871016 35.60398 -388.61716 0 1708900 -388.61719 -388.61719 1.4848839 0.93373181 1.6603208 1.8605991 -388.61719 0 1709000 -388.6172 -388.6172 1.2328154 1.5957105 1.6825494 0.42018618 -388.6172 0 1709100 -388.6172 -388.6172 0.48985988 0.88276812 -0.45535405 1.0421656 -388.6172 0 1709200 -388.6172 -388.6172 0.62932905 0.57788096 0.6592999 0.65080629 -388.6172 0 1709300 -388.6172 -388.6172 0.098651199 1.0324076 -1.3091442 0.57269022 -388.6172 0 1709400 -388.6172 -388.6172 0.025088986 -0.013411672 0.10286447 -0.014185836 -388.6172 0 1709458 -388.6172 -388.6172 0.07064075 0.049098039 0.10636477 0.056459439 -388.6172 0 Loop time of 0.536302 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59745311 -388.617204116 -388.617204116 Force two-norm initial, final = 0.811992 0.000164325 Force max component initial, final = 0.589385 0.000127607 Final line search alpha, max atom move = 1 0.000127607 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40252 | 0.40252 | 0.40252 | 0.0 | 75.05 Neigh | 0.064299 | 0.064299 | 0.064299 | 0.0 | 11.99 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 3.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.04875 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 225 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709458 -388.62753 -388.62753 192.42818 180.15694 137.3173 259.8103 -388.62753 0 1709500 -388.62902 -388.62902 9.4748253 5.0340379 -6.5823366 29.972775 -388.62902 0 1709600 -388.6292 -388.6292 -1.9488019 -3.8484509 -4.8487687 2.850814 -388.6292 0 1709700 -388.62921 -388.62921 0.12854897 -0.17128916 0.34825141 0.20868465 -388.62921 0 1709800 -388.62921 -388.62921 0.16503692 0.17498157 0.20822455 0.11190463 -388.62921 0 1709900 -388.62921 -388.62921 -0.0087021599 -0.005683023 -0.013206673 -0.0072167836 -388.62921 0 1710000 -388.62921 -388.62921 -0.00040102864 -0.0029181471 0.00043003598 0.0012850252 -388.62921 0 1710100 -388.62921 -388.62921 -0.00017645867 -0.00015134207 -0.0002163828 -0.00016165113 -388.62921 0 1710200 -388.62921 -388.62921 2.4762958e-06 2.5950337e-06 2.4489851e-06 2.3848686e-06 -388.62921 0 1710289 -388.62921 -388.62921 -1.5464832e-08 -5.7336083e-09 -1.9349138e-08 -2.1311749e-08 -388.62921 0 Loop time of 0.471422 on 1 procs for 831 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 = -388.627532901 -388.629208581 -388.629208581 Force two-norm initial, final = 0.419823 3.63374e-11 Force max component initial, final = 0.31154 2.55598e-11 Final line search alpha, max atom move = 1 2.55598e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 81.04 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 5.50 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 3.50 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.13 Other | | 0.04629 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 88 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 : 1710289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710289 -388.63595 -388.63595 97.305584 92.439988 74.735525 124.74124 -388.63595 0 1710300 -388.63616 -388.63616 -18.507457 -18.680183 -20.360115 -16.482074 -388.63616 0 1710400 -388.63627 -388.63627 0.14242947 -0.62438306 0.84266073 0.20901076 -388.63627 0 1710500 -388.63627 -388.63627 0.15273444 0.098312685 0.10922058 0.25067006 -388.63627 0 1710600 -388.63627 -388.63627 -0.0022018224 -0.0064208263 -0.012676928 0.012492288 -388.63627 0 1710700 -388.63627 -388.63627 -0.0027804597 -0.0032629988 -0.0025540405 -0.0025243398 -388.63627 0 1710800 -388.63627 -388.63627 -2.6826575e-05 -3.0581294e-05 -2.7668223e-05 -2.2230207e-05 -388.63627 0 1710900 -388.63627 -388.63627 -7.4819027e-06 -3.3784835e-05 3.2274504e-07 1.1016382e-05 -388.63627 0 1710936 -388.63627 -388.63627 7.1530701e-07 -4.0333343e-06 2.2771814e-06 3.9020739e-06 -388.63627 0 Loop time of 0.366316 on 1 procs for 647 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 = -388.635952188 -388.636273986 -388.636273986 Force two-norm initial, final = 0.209591 7.54781e-09 Force max component initial, final = 0.149663 4.84006e-09 Final line search alpha, max atom move = 1 4.84006e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29905 | 0.29905 | 0.29905 | 0.0 | 81.64 Neigh | 0.017796 | 0.017796 | 0.017796 | 0.0 | 4.86 Comm | 0.012785 | 0.012785 | 0.012785 | 0.0 | 3.49 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.14 Other | | 0.0361 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1710936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710936 -388.63369 -388.63369 -19.359293 -24.064362 -5.2065273 -28.806989 -388.63369 0 1711000 -388.6337 -388.6337 1.1775883 0.79292158 1.7046285 1.0352149 -388.6337 0 1711100 -388.6337 -388.6337 -0.1102589 -0.15983698 -0.16066079 -0.010278925 -388.6337 0 1711200 -388.6337 -388.6337 -0.0084413352 -0.0025219358 0.0046379198 -0.02743999 -388.6337 0 1711201 -388.6337 -388.6337 0.061098222 0.074834132 0.080890322 0.027570211 -388.6337 0 Loop time of 0.140934 on 1 procs for 265 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633685328 -388.633702957 -388.633702957 Force two-norm initial, final = 0.0461517 0.000139166 Force max component initial, final = 0.0345705 9.70685e-05 Final line search alpha, max atom move = 1 9.70685e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11959 | 0.11959 | 0.11959 | 0.0 | 84.85 Neigh | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 1.23 Comm | 0.0047805 | 0.0047805 | 0.0047805 | 0.0 | 3.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.14 Other | | 0.0146 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1711201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711201 -388.62249 -388.62249 -153.57062 -143.52737 -122.93947 -194.24502 -388.62249 0 1711300 -388.62342 -388.62342 -2.0320619 6.0401418 0.97073541 -13.107063 -388.62342 0 1711400 -388.62344 -388.62344 0.43396028 0.35879396 0.43770343 0.50538345 -388.62344 0 1711500 -388.62344 -388.62344 0.02090288 -0.0028066289 0.2623787 -0.19686343 -388.62344 0 1711600 -388.62344 -388.62344 0.00058854528 -0.0015279509 -0.00032670593 0.0036202927 -388.62344 0 1711700 -388.62344 -388.62344 0.00032793794 0.00035479243 0.00029653588 0.0003324855 -388.62344 0 1711800 -388.62344 -388.62344 -3.924137e-06 -4.0158356e-06 -2.7224617e-06 -5.0341136e-06 -388.62344 0 1711819 -388.62344 -388.62344 -1.0461131e-06 -1.3237392e-06 -1.8215228e-06 6.9227437e-09 -388.62344 0 Loop time of 0.345334 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622492394 -388.623442429 -388.623442429 Force two-norm initial, final = 0.329564 5.66845e-09 Force max component initial, final = 0.233096 2.18505e-09 Final line search alpha, max atom move = 1 2.18505e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27928 | 0.27928 | 0.27928 | 0.0 | 80.87 Neigh | 0.019694 | 0.019694 | 0.019694 | 0.0 | 5.70 Comm | 0.012163 | 0.012163 | 0.012163 | 0.0 | 3.52 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03372 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1711819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711819 -388.60827 -388.60827 -213.37691 -209.36585 -136.29459 -294.47028 -388.60827 0 1711900 -388.61373 -388.61373 -1.8717318 4.434595 -10.483031 0.43324061 -388.61373 0 1712000 -388.61467 -388.61467 14.117027 -7.0546794 57.89078 -8.4850199 -388.61467 0 1712100 -388.61472 -388.61472 -2.3015127 -2.3310138 -2.282606 -2.2909183 -388.61472 0 1712200 -388.61472 -388.61472 -0.33349107 -1.2644878 0.48044477 -0.21643015 -388.61472 0 1712300 -388.61472 -388.61472 0.16380775 0.18046439 0.14136437 0.16959448 -388.61472 0 1712400 -388.61472 -388.61472 0.10804335 0.15653675 0.089843957 0.077749332 -388.61472 0 1712500 -388.61472 -388.61472 5.8968076e-05 0.0016209476 0.00013770823 -0.0015817516 -388.61472 0 1712600 -388.61472 -388.61472 -0.00010628307 0.00011895082 -0.00018841784 -0.00024938219 -388.61472 0 1712630 -388.61472 -388.61472 -1.6127716e-05 -1.7079111e-05 -1.661213e-05 -1.4691907e-05 -388.61472 0 Loop time of 0.48638 on 1 procs for 811 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 = -388.608266758 -388.61472017 -388.61472017 Force two-norm initial, final = 0.470501 3.35676e-08 Force max component initial, final = 0.353208 2.04547e-08 Final line search alpha, max atom move = 1 2.04547e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37166 | 0.37166 | 0.37166 | 0.0 | 76.41 Neigh | 0.05118 | 0.05118 | 0.05118 | 0.0 | 10.52 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 3.67 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.04495 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712630 -388.6174 -388.6174 -382.96158 -469.97288 -114.23137 -564.68048 -388.6174 0 1712700 -388.62805 -388.62805 30.452986 -36.589509 7.5329932 120.41547 -388.62805 0 1712800 -388.62892 -388.62892 -10.444368 -21.028389 -32.627423 22.322707 -388.62892 0 1712900 -388.62898 -388.62898 3.961061 4.8969332 5.7412155 1.2450345 -388.62898 0 1713000 -388.62898 -388.62898 1.4704657 1.86039 1.7800532 0.77095387 -388.62898 0 1713100 -388.62898 -388.62898 -0.20524189 -0.21471083 -0.20674188 -0.19427295 -388.62898 0 1713200 -388.62898 -388.62898 0.0047765552 -0.0059781389 -0.018777714 0.039085518 -388.62898 0 1713300 -388.62898 -388.62898 -0.021508506 -0.059574141 -0.069197973 0.064246596 -388.62898 0 1713400 -388.62898 -388.62898 0.00012370599 0.0002427675 -0.00044610539 0.00057445586 -388.62898 0 1713500 -388.62898 -388.62898 0.00040256842 0.00037898835 0.00048603574 0.00034268118 -388.62898 0 1713600 -388.62898 -388.62898 7.3099651e-08 1.101791e-06 7.213311e-06 -8.095803e-06 -388.62898 0 1713700 -388.62898 -388.62898 1.7158883e-08 4.9595707e-08 -2.3383955e-08 2.5264896e-08 -388.62898 0 1713800 -388.62898 -388.62898 -6.2165083e-08 -6.7796163e-08 -5.6397546e-08 -6.2301542e-08 -388.62898 0 1713880 -388.62898 -388.62898 -3.8140499e-09 -1.3316047e-09 -4.8413495e-09 -5.2691953e-09 -388.62898 0 Loop time of 0.68937 on 1 procs for 1250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617395033 -388.628980239 -388.628980239 Force two-norm initial, final = 0.904081 1.13484e-11 Force max component initial, final = 0.676213 6.31079e-12 Final line search alpha, max atom move = 1 6.31079e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55977 | 0.55977 | 0.55977 | 0.0 | 81.20 Neigh | 0.03603 | 0.03603 | 0.03603 | 0.0 | 5.23 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 3.52 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.14 Other | | 0.06822 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713880 -388.65797 -388.65797 -340.80596 -314.03562 -87.512136 -620.87013 -388.65797 0 1713900 -388.66498 -388.66498 -27.246846 -76.67842 -9.1313705 4.0692523 -388.66498 0 1714000 -388.66823 -388.66823 17.605145 2.8693023 -10.314309 60.260441 -388.66823 0 1714100 -388.66839 -388.66839 0.17639392 0.35505302 0.85127799 -0.67714924 -388.66839 0 1714200 -388.6684 -388.6684 0.329821 0.6961565 0.21956964 0.073736863 -388.6684 0 1714300 -388.6684 -388.6684 -0.27657722 -0.31599794 -0.089482707 -0.424251 -388.6684 0 1714400 -388.6684 -388.6684 -0.36566022 -0.39946198 -0.51913998 -0.1783787 -388.6684 0 1714500 -388.6684 -388.6684 0.00013842492 -0.018157101 0.0078193859 0.010752989 -388.6684 0 1714583 -388.6684 -388.6684 -0.0015043824 0.050756485 -0.045445218 -0.0098244145 -388.6684 0 Loop time of 0.406938 on 1 procs for 703 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 = -388.657965161 -388.668399415 -388.668399415 Force two-norm initial, final = 0.857806 8.29558e-05 Force max component initial, final = 0.742246 6.06101e-05 Final line search alpha, max atom move = 1 6.06101e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31744 | 0.31744 | 0.31744 | 0.0 | 78.01 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 8.68 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 3.65 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.03872 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14241 Ave neighs/atom = 122.767 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714583 -388.71853 -388.71853 -357.70646 -319.8331 -107.72538 -645.56089 -388.71853 0 1714600 -388.72661 -388.72661 45.502879 78.643223 25.569949 32.295464 -388.72661 0 1714700 -388.72998 -388.72998 -9.5112455 -14.618221 -18.2228 4.3072844 -388.72998 0 1714800 -388.7307 -388.7307 -11.851547 -28.188739 5.7715864 -13.137489 -388.7307 0 1714900 -388.73071 -388.73071 -0.35944769 -0.3743695 -0.67131846 -0.032655091 -388.73071 0 1715000 -388.73071 -388.73071 1.6425804 1.5577696 1.883051 1.4869207 -388.73071 0 1715100 -388.73071 -388.73071 0.01323311 0.016182993 0.0081640075 0.015352329 -388.73071 0 1715200 -388.73071 -388.73071 0.015926574 0.011214724 0.019897909 0.01666709 -388.73071 0 1715300 -388.73071 -388.73071 0.031093297 0.025946048 0.01960177 0.047732074 -388.73071 0 1715400 -388.73071 -388.73071 -1.1985675e-05 -1.0158605e-05 -3.1640059e-06 -2.2634415e-05 -388.73071 0 1715500 -388.73071 -388.73071 1.3248401e-07 3.1695437e-07 -1.3201147e-07 2.1250914e-07 -388.73071 0 1715600 -388.73071 -388.73071 -9.7146079e-09 3.0609581e-10 -1.2834324e-08 -1.6615595e-08 -388.73071 0 1715689 -388.73071 -388.73071 -1.0452853e-09 -1.2282767e-09 -1.5551285e-09 -3.5245087e-10 -388.73071 0 Loop time of 0.63576 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.718527877 -388.730712545 -388.730712545 Force two-norm initial, final = 0.896442 3.9542e-12 Force max component initial, final = 0.770898 1.85441e-12 Final line search alpha, max atom move = 1 1.85441e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49718 | 0.49718 | 0.49718 | 0.0 | 78.20 Neigh | 0.053782 | 0.053782 | 0.053782 | 0.0 | 8.46 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 3.65 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.06063 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715689 -388.80368 -388.80368 -287.14374 -280.08006 -115.55239 -465.79876 -388.80368 0 1715700 -388.80918 -388.80918 -505.7713 -520.7843 -766.27945 -230.25015 -388.80918 0 1715800 -388.81223 -388.81223 -47.45825 -36.020995 -66.43031 -39.923445 -388.81223 0 1715900 -388.8123 -388.8123 -0.22794881 0.12021295 0.92662351 -1.7306829 -388.8123 0 1716000 -388.8123 -388.8123 0.049774802 -0.094653887 0.096111386 0.14786691 -388.8123 0 1716100 -388.8123 -388.8123 -0.00022175398 0.0019322772 -0.0045005641 0.001903025 -388.8123 0 1716200 -388.8123 -388.8123 -1.6524711e-05 -0.00058402719 0.00032840868 0.00020604438 -388.8123 0 1716207 -388.8123 -388.8123 0.002215574 0.0013531118 0.0025526218 0.0027409886 -388.8123 0 Loop time of 0.304068 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803677725 -388.812298752 -388.812298752 Force two-norm initial, final = 0.699312 4.83865e-06 Force max component initial, final = 0.555573 3.26935e-06 Final line search alpha, max atom move = 1 3.26935e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23796 | 0.23796 | 0.23796 | 0.0 | 78.26 Neigh | 0.025586 | 0.025586 | 0.025586 | 0.0 | 8.41 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 3.62 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.13 Other | | 0.02905 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14291 ave 14291 max 14291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14291 Ave neighs/atom = 123.198 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 : 1716207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716207 -388.89864 -388.89864 -373.90484 -300.08604 -225.02564 -596.60284 -388.89864 0 1716300 -388.90998 -388.90998 -1.4044529 5.1576132 -14.590519 5.2195467 -388.90998 0 1716400 -388.91027 -388.91027 -0.23288532 -3.3884806 -1.9539941 4.6438188 -388.91027 0 1716500 -388.91027 -388.91027 0.75042608 -0.12310358 0.47277931 1.9016025 -388.91027 0 1716600 -388.91027 -388.91027 -0.83967473 -0.48595622 -1.4333646 -0.59970342 -388.91027 0 1716700 -388.91027 -388.91027 0.049664235 0.073399793 0.12900434 -0.053411433 -388.91027 0 1716800 -388.91027 -388.91027 0.00018893352 0.00029686527 -0.00053952634 0.00080946164 -388.91027 0 1716900 -388.91027 -388.91027 0.0001397981 0.00010922707 0.00025117269 5.8994551e-05 -388.91027 0 1717000 -388.91027 -388.91027 1.7076831e-08 1.0998542e-07 -2.4992453e-07 1.911696e-07 -388.91027 0 1717078 -388.91027 -388.91027 -7.3281668e-09 -2.9291239e-10 -1.1250986e-07 9.0818271e-08 -388.91027 0 Loop time of 0.504354 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898637536 -388.910273876 -388.910273876 Force two-norm initial, final = 0.881423 1.76649e-10 Force max component initial, final = 0.710994 1.33937e-10 Final line search alpha, max atom move = 1 1.33937e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40007 | 0.40007 | 0.40007 | 0.0 | 79.32 Neigh | 0.037093 | 0.037093 | 0.037093 | 0.0 | 7.35 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.04847 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 127 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717078 -389.01991 -389.01991 -480.03155 -327.25157 -191.11758 -921.72551 -389.01991 0 1717100 -389.03163 -389.03163 76.231311 110.53476 27.517235 90.641936 -389.03163 0 1717200 -389.03413 -389.03413 5.7529873 -8.3980248 -2.552217 28.209204 -389.03413 0 1717300 -389.03427 -389.03427 0.24425472 1.4085311 -0.50227839 -0.17348856 -389.03427 0 1717400 -389.03428 -389.03428 -0.092711197 -0.067214152 -0.14871323 -0.06220621 -389.03428 0 1717500 -389.03428 -389.03428 0.00034680882 0.0016244955 0.0013808087 -0.0019648776 -389.03428 0 1717600 -389.03428 -389.03428 -0.0089715068 0.0030490827 -0.0092329873 -0.020730616 -389.03428 0 1717700 -389.03428 -389.03428 -0.00013679889 -0.00014641395 -8.312231e-05 -0.0001808604 -389.03428 0 1717800 -389.03428 -389.03428 1.1950893e-05 2.092816e-05 2.0574831e-05 -5.6503126e-06 -389.03428 0 1717900 -389.03428 -389.03428 -9.1430236e-09 7.9978546e-10 -2.1692291e-08 -6.5365655e-09 -389.03428 0 1717978 -389.03428 -389.03428 -6.845239e-09 -7.5346095e-09 -8.2464327e-09 -4.7546748e-09 -389.03428 0 Loop time of 0.524476 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019907379 -389.034277069 -389.034277069 Force two-norm initial, final = 1.22846 1.76977e-11 Force max component initial, final = 1.09719 9.80606e-12 Final line search alpha, max atom move = 1 9.80606e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40812 | 0.40812 | 0.40812 | 0.0 | 77.82 Neigh | 0.045983 | 0.045983 | 0.045983 | 0.0 | 8.77 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 3.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.12 Other | | 0.05022 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717978 -389.15652 -389.15652 -336.10181 -131.84099 -91.569738 -784.89469 -389.15652 0 1718000 -389.16482 -389.16482 37.036828 216.57334 78.817196 -184.28006 -389.16482 0 1718100 -389.16592 -389.16592 -4.8055478 8.4378219 -22.111844 -0.74262141 -389.16592 0 1718200 -389.16598 -389.16598 -0.60354465 -0.9463751 -0.77282115 -0.091437691 -389.16598 0 1718300 -389.16598 -389.16598 -0.53742475 -1.1243078 -0.29728923 -0.19067717 -389.16598 0 1718400 -389.16598 -389.16598 -0.17334823 -0.23004096 -0.076882251 -0.21312147 -389.16598 0 1718500 -389.16598 -389.16598 -0.204233 -0.11049339 -0.36229093 -0.13991468 -389.16598 0 1718600 -389.16598 -389.16598 -0.17129345 -0.22786091 -0.083865329 -0.2021541 -389.16598 0 1718700 -389.16598 -389.16598 0.0045951381 -0.021488385 0.018478796 0.016795003 -389.16598 0 1718800 -389.16598 -389.16598 0.0091224369 0.0090226069 0.0096774658 0.008667238 -389.16598 0 1718900 -389.16598 -389.16598 -9.3946582e-06 0.00015116683 0.00041174782 -0.00059109863 -389.16598 0 1719000 -389.16598 -389.16598 -9.7651388e-07 -3.4801463e-07 -1.3091968e-06 -1.2723302e-06 -389.16598 0 1719100 -389.16598 -389.16598 2.839607e-07 3.8559703e-07 1.6590435e-07 3.0038072e-07 -389.16598 0 1719200 -389.16598 -389.16598 -3.4108359e-08 -4.9275091e-08 -2.2258029e-08 -3.0791957e-08 -389.16598 0 1719257 -389.16598 -389.16598 -2.1204904e-09 -5.0332804e-09 -7.6792092e-10 -5.6026979e-10 -389.16598 0 Loop time of 0.696468 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156523376 -389.165982045 -389.165982045 Force two-norm initial, final = 1.00053 6.72579e-12 Force max component initial, final = 0.933358 5.98042e-12 Final line search alpha, max atom move = 1 5.98042e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57679 | 0.57679 | 0.57679 | 0.0 | 82.82 Neigh | 0.02491 | 0.02491 | 0.02491 | 0.0 | 3.58 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 3.43 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.13 Other | | 0.06979 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719257 -389.28386 -389.28386 -263.67878 -74.158704 -59.553878 -657.32375 -389.28386 0 1719300 -389.291 -389.291 9.2992582 23.738801 9.9350411 -5.7760674 -389.291 0 1719400 -389.29127 -389.29127 1.1639216 0.84176157 0.17991304 2.4700901 -389.29127 0 1719500 -389.29127 -389.29127 0.54133137 0.71755317 -1.1070936 2.0135346 -389.29127 0 1719600 -389.29127 -389.29127 -0.02204106 -0.14456129 0.036965954 0.041472155 -389.29127 0 1719700 -389.29127 -389.29127 0.00023233173 -0.0013169018 0.0030557811 -0.0010418841 -389.29127 0 1719800 -389.29127 -389.29127 2.0692137e-07 3.2208797e-06 1.2999411e-07 -2.7301097e-06 -389.29127 0 1719888 -389.29127 -389.29127 9.4695944e-09 2.0237514e-07 -4.3242001e-07 2.5845365e-07 -389.29127 0 Loop time of 0.363218 on 1 procs for 631 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 = -389.283856097 -389.291272604 -389.291272604 Force two-norm initial, final = 0.839256 1.30653e-09 Force max component initial, final = 0.781193 5.13674e-10 Final line search alpha, max atom move = 1 5.13674e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28656 | 0.28656 | 0.28656 | 0.0 | 78.89 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 7.80 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 3.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03474 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719888 -389.39954 -389.39954 -231.62017 -79.799307 -66.216039 -548.84515 -389.39954 0 1719900 -389.40422 -389.40422 -63.418841 -40.220833 -32.088226 -117.94747 -389.40422 0 1720000 -389.40506 -389.40506 2.3779606 -15.04557 -4.704527 26.883979 -389.40506 0 1720100 -389.40511 -389.40511 -1.8268064 -2.0316424 -1.7765984 -1.6721785 -389.40511 0 1720200 -389.40511 -389.40511 -0.055579459 -0.11270958 -0.10275434 0.048725542 -389.40511 0 1720287 -389.40511 -389.40511 0.037618458 0.002036256 0.083499633 0.027319485 -389.40511 0 Loop time of 0.235542 on 1 procs for 399 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 = -389.399537355 -389.405107426 -389.405107426 Force two-norm initial, final = 0.710405 0.00011615 Force max component initial, final = 0.651964 9.91505e-05 Final line search alpha, max atom move = 1 9.91505e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18085 | 0.18085 | 0.18085 | 0.0 | 76.78 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 10.04 Comm | 0.0087368 | 0.0087368 | 0.0087368 | 0.0 | 3.71 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.13 Other | | 0.02195 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1720287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720287 -389.49466 -389.49466 -92.280192 59.898332 -4.4024501 -332.33646 -389.49466 0 1720300 -389.49691 -389.49691 -12.404605 -62.730891 30.548639 -5.0315638 -389.49691 0 1720400 -389.49737 -389.49737 7.9790382 23.498423 -2.5656326 3.0043238 -389.49737 0 1720500 -389.49737 -389.49737 -0.76894035 -0.38803347 -1.363689 -0.55509861 -389.49737 0 1720600 -389.49738 -389.49738 -1.164395 -1.6884892 -1.0529572 -0.75173839 -389.49738 0 1720700 -389.49738 -389.49738 -0.68703418 -0.7722881 -1.1974291 -0.091385356 -389.49738 0 1720800 -389.49738 -389.49738 0.0086444333 0.033036181 -0.010314882 0.0032120009 -389.49738 0 1720900 -389.49738 -389.49738 0.0027453712 0.003442062 0.002137784 0.0026562676 -389.49738 0 1721000 -389.49738 -389.49738 -0.00011488304 -0.00011996297 -0.00011556199 -0.00010912416 -389.49738 0 1721100 -389.49738 -389.49738 4.4086682e-08 -4.1888887e-08 9.1300534e-08 8.2848398e-08 -389.49738 0 1721131 -389.49738 -389.49738 -2.0733304e-10 6.22154e-10 2.6816854e-10 -1.5123216e-09 -389.49738 0 Loop time of 0.464717 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49466174 -389.497376433 -389.497376433 Force two-norm initial, final = 0.440671 6.91147e-12 Force max component initial, final = 0.394624 1.79618e-12 Final line search alpha, max atom move = 1 1.79618e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 82.34 Neigh | 0.019186 | 0.019186 | 0.019186 | 0.0 | 4.13 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.13 Other | | 0.04619 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1721131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721131 -389.55846 -389.55846 -48.71329 93.103914 44.387882 -283.63167 -389.55846 0 1721200 -389.55965 -389.55965 -8.6375171 -3.4958828 -7.9535119 -14.463157 -389.55965 0 1721300 -389.55967 -389.55967 -0.54166299 -0.33816993 -0.86540185 -0.4214172 -389.55967 0 1721400 -389.55967 -389.55967 -0.047115121 -0.0020811791 0.0085291653 -0.14779335 -389.55967 0 1721500 -389.55967 -389.55967 0.0035883747 -0.10038575 0.14446087 -0.033309988 -389.55967 0 1721600 -389.55967 -389.55967 0.013157632 0.014402142 0.0066113979 0.018459356 -389.55967 0 1721687 -389.55967 -389.55967 0.0021620449 -0.0034182103 0.0044465522 0.0054577927 -389.55967 0 Loop time of 0.306856 on 1 procs for 556 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 = -389.558460799 -389.559667444 -389.559667444 Force two-norm initial, final = 0.375173 9.32478e-06 Force max component initial, final = 0.336728 6.48124e-06 Final line search alpha, max atom move = 1 6.48124e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2522 | 0.2522 | 0.2522 | 0.0 | 82.19 Neigh | 0.013076 | 0.013076 | 0.013076 | 0.0 | 4.26 Comm | 0.010588 | 0.010588 | 0.010588 | 0.0 | 3.45 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.03052 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1721687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721687 -389.58784 -389.58784 -11.434503 44.468474 73.259828 -152.03181 -389.58784 0 1721700 -389.588 -389.588 1.9600317 -3.6568156 -6.0682615 15.605172 -389.588 0 1721800 -389.58806 -389.58806 0.46396167 0.45415857 0.47570214 0.46202429 -389.58806 0 1721900 -389.58806 -389.58806 0.031116398 0.29009533 -0.14029206 -0.056454074 -389.58806 0 1722000 -389.58806 -389.58806 0.010622311 0.0058776235 0.017010073 0.0089792369 -389.58806 0 1722100 -389.58806 -389.58806 0.0006198397 0.0015024648 0.00057193438 -0.0002148801 -389.58806 0 1722200 -389.58806 -389.58806 1.5919866e-05 3.5908423e-05 -6.597298e-06 1.8448473e-05 -389.58806 0 1722300 -389.58806 -389.58806 -2.9107221e-07 -2.4455913e-07 -3.1261501e-07 -3.1604248e-07 -389.58806 0 1722400 -389.58806 -389.58806 -1.2948949e-08 -2.3057819e-08 2.2747908e-10 -1.6016506e-08 -389.58806 0 1722500 -389.58806 -389.58806 3.5845511e-09 1.2640047e-08 -2.30886e-08 2.1202206e-08 -389.58806 0 1722567 -389.58806 -389.58806 1.2151561e-09 5.4943569e-10 2.3933469e-09 7.0268566e-10 -389.58806 0 Loop time of 0.471546 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587838019 -389.588059626 -389.588059626 Force two-norm initial, final = 0.210356 3.45148e-12 Force max component initial, final = 0.180478 2.8408e-12 Final line search alpha, max atom move = 1 2.8408e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.396 | 0.396 | 0.396 | 0.0 | 83.98 Neigh | 0.0097256 | 0.0097256 | 0.0097256 | 0.0 | 2.06 Comm | 0.016324 | 0.016324 | 0.016324 | 0.0 | 3.46 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.13 Other | | 0.04876 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 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 : 1722567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722567 -389.58796 -389.58796 56.360476 12.840391 96.624866 59.616171 -389.58796 0 1722600 -389.58804 -389.58804 2.4811488 1.8222891 3.0095756 2.6115817 -389.58804 0 1722700 -389.58805 -389.58805 0.044172857 0.21976305 0.068820355 -0.15606483 -389.58805 0 1722800 -389.58805 -389.58805 0.0041549215 0.011036223 0.001059652 0.00036888968 -389.58805 0 1722817 -389.58805 -389.58805 -0.015751857 -0.020956233 0.030923039 -0.057222376 -389.58805 0 Loop time of 0.131596 on 1 procs for 250 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 = -389.587960985 -389.588045699 -389.588045699 Force two-norm initial, final = 0.139397 8.21174e-05 Force max component initial, final = 0.114701 6.79302e-05 Final line search alpha, max atom move = 1 6.79302e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11246 | 0.11246 | 0.11246 | 0.0 | 85.46 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.46 Comm | 0.0044191 | 0.0044191 | 0.0044191 | 0.0 | 3.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.13 Other | | 0.01391 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 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 : 1722817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722817 -389.56442 -389.56442 99.00174 -11.444126 99.973002 208.47635 -389.56442 0 1722900 -389.56493 -389.56493 -9.5823909 -9.7987175 -14.223898 -4.7245573 -389.56493 0 1723000 -389.56494 -389.56494 0.56247849 1.617499 -0.7118016 0.78173806 -389.56494 0 1723100 -389.56494 -389.56494 0.45015447 0.8566703 0.63876366 -0.14497056 -389.56494 0 1723200 -389.56494 -389.56494 0.47705837 0.61923422 0.36906255 0.44287834 -389.56494 0 1723300 -389.56494 -389.56494 0.036280634 0.050451237 0.022553105 0.03583756 -389.56494 0 1723400 -389.56494 -389.56494 6.4621781e-05 -0.00013572112 -5.5670911e-06 0.00033515355 -389.56494 0 1723500 -389.56494 -389.56494 5.0767185e-06 8.4438241e-06 7.6686346e-07 6.0194679e-06 -389.56494 0 1723600 -389.56494 -389.56494 2.4412639e-08 -7.6439741e-09 1.809725e-08 6.2784641e-08 -389.56494 0 1723700 -389.56494 -389.56494 5.6645316e-09 -3.2647228e-09 6.9849468e-09 1.3273371e-08 -389.56494 0 1723800 -389.56494 -389.56494 -2.1711689e-09 -2.7891142e-09 -1.283208e-09 -2.4411845e-09 -389.56494 0 1723809 -389.56494 -389.56494 5.6891025e-09 8.2664921e-09 4.7918058e-09 4.0090095e-09 -389.56494 0 Loop time of 0.523497 on 1 procs for 992 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564420588 -389.564937856 -389.564937856 Force two-norm initial, final = 0.285142 1.32045e-11 Force max component initial, final = 0.247494 9.81576e-12 Final line search alpha, max atom move = 1 9.81576e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44124 | 0.44124 | 0.44124 | 0.0 | 84.29 Neigh | 0.008122 | 0.008122 | 0.008122 | 0.0 | 1.55 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 3.45 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.0552 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1723809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723809 -389.5249 -389.5249 54.405634 -80.39859 50.307627 193.30787 -389.5249 0 1723900 -389.52553 -389.52553 -0.3869023 -1.4246073 -0.217392 0.48129235 -389.52553 0 1724000 -389.52554 -389.52554 -0.031863595 -0.05219664 -0.016898067 -0.026496079 -389.52554 0 1724100 -389.52554 -389.52554 0.013157182 -0.019902669 0.024545514 0.0348287 -389.52554 0 1724200 -389.52554 -389.52554 -6.7849192e-05 -0.0012584176 0.0010555123 -6.4230979e-07 -389.52554 0 1724300 -389.52554 -389.52554 -1.65305e-07 3.9019523e-06 5.3321275e-06 -9.7299949e-06 -389.52554 0 1724400 -389.52554 -389.52554 -1.356915e-07 -2.1551373e-09 -2.1219091e-07 -1.9272847e-07 -389.52554 0 1724500 -389.52554 -389.52554 -2.5054603e-08 -2.5377522e-08 -2.7134602e-08 -2.2651686e-08 -389.52554 0 1724600 -389.52554 -389.52554 6.3129614e-10 -1.0710339e-09 3.4266189e-09 -4.616966e-10 -389.52554 0 1724660 -389.52554 -389.52554 1.4505056e-09 3.4253537e-09 4.8314898e-10 4.4301415e-10 -389.52554 0 Loop time of 0.456775 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 = -389.524896077 -389.525539186 -389.525539186 Force two-norm initial, final = 0.269716 5.26739e-12 Force max component initial, final = 0.229513 4.06789e-12 Final line search alpha, max atom move = 1 4.06789e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3793 | 0.3793 | 0.3793 | 0.0 | 83.04 Neigh | 0.013311 | 0.013311 | 0.013311 | 0.0 | 2.91 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 3.53 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.13 Other | | 0.04733 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1724660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724660 -389.47724 -389.47724 21.428691 -124.79365 22.43397 166.64575 -389.47724 0 1724700 -389.47781 -389.47781 7.3282713 -7.8377609 23.519202 6.3033724 -389.47781 0 1724800 -389.47783 -389.47783 -0.67750011 -0.43055372 -1.2334412 -0.36850535 -389.47783 0 1724900 -389.47783 -389.47783 -0.25579787 -0.11727008 -0.66163301 0.011509481 -389.47783 0 1725000 -389.47783 -389.47783 -0.48586081 -0.90540091 -0.68972723 0.13754572 -389.47783 0 1725100 -389.47783 -389.47783 0.0075999205 0.0070736827 0.014990151 0.00073592836 -389.47783 0 1725200 -389.47783 -389.47783 0.00037058371 0.00039635691 0.00031302626 0.00040236797 -389.47783 0 1725300 -389.47783 -389.47783 1.4239625e-06 1.5653353e-05 -4.2386622e-06 -7.1428027e-06 -389.47783 0 1725371 -389.47783 -389.47783 -1.4170062e-07 -1.2714524e-07 -1.4183532e-07 -1.5612129e-07 -389.47783 0 Loop time of 0.375859 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477241175 -389.477829374 -389.477829374 Force two-norm initial, final = 0.263852 3.27879e-10 Force max component initial, final = 0.197876 1.85349e-10 Final line search alpha, max atom move = 1 1.85349e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31689 | 0.31689 | 0.31689 | 0.0 | 84.31 Neigh | 0.0067914 | 0.0067914 | 0.0067914 | 0.0 | 1.81 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.39 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.13 Other | | 0.03887 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14398 ave 14398 max 14398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14398 Ave neighs/atom = 124.121 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 : 1725371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725371 -389.52507 -389.52507 -38.888634 0.30548279 59.221854 -176.19324 -389.52507 0 1725400 -389.52569 -389.52569 12.213236 21.210536 17.515697 -2.0865258 -389.52569 0 1725500 -389.52574 -389.52574 -1.3974155 3.5660114 -4.8238593 -2.9343986 -389.52574 0 1725600 -389.52574 -389.52574 0.259971 -0.62093026 0.35696201 1.0438812 -389.52574 0 1725700 -389.52574 -389.52574 0.012651564 -0.016820612 0.0004458857 0.054329418 -389.52574 0 1725800 -389.52574 -389.52574 0.0029291479 -0.019646214 0.015504722 0.012928936 -389.52574 0 1725900 -389.52574 -389.52574 1.786681e-07 -2.8312586e-06 6.1690652e-06 -2.8018023e-06 -389.52574 0 1726000 -389.52574 -389.52574 -7.543522e-07 -8.1885636e-07 -7.9552956e-07 -6.4867067e-07 -389.52574 0 1726096 -389.52574 -389.52574 2.4727673e-09 2.7864621e-09 2.5394558e-09 2.0923839e-09 -389.52574 0 Loop time of 0.394155 on 1 procs for 725 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 = -389.525072766 -389.525737335 -389.525737335 Force two-norm initial, final = 0.238976 6.98643e-12 Force max component initial, final = 0.209223 3.30865e-12 Final line search alpha, max atom move = 1 3.30865e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32299 | 0.32299 | 0.32299 | 0.0 | 81.95 Neigh | 0.01724 | 0.01724 | 0.01724 | 0.0 | 4.37 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 3.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.13 Other | | 0.03955 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1726096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726096 -389.48166 -389.48166 -38.294576 -212.19095 -8.1258635 105.43308 -389.48166 0 1726100 -389.48181 -389.48181 -204.09604 -231.847 -243.09084 -137.35029 -389.48181 0 1726200 -389.48191 -389.48191 -1.3693642 -2.044789 0.29175874 -2.3550623 -389.48191 0 1726300 -389.48191 -389.48191 -0.33612273 -0.42726164 -0.20672189 -0.37438467 -389.48191 0 1726400 -389.48191 -389.48191 -0.87582746 -0.36099661 -0.94346056 -1.3230252 -389.48191 0 1726500 -389.48191 -389.48191 -0.0018646192 0.030692578 -0.024849741 -0.011436695 -389.48191 0 1726600 -389.48191 -389.48191 0.00033277085 -0.0046297933 0.0042235311 0.0014045747 -389.48191 0 1726700 -389.48191 -389.48191 -4.4020486e-05 0.00025616908 -0.00026423702 -0.00012399352 -389.48191 0 1726800 -389.48191 -389.48191 7.6715194e-09 -7.5583585e-07 -1.3137948e-06 2.0926452e-06 -389.48191 0 1726900 -389.48191 -389.48191 6.061781e-08 1.5916346e-07 -5.6693875e-08 7.9383847e-08 -389.48191 0 1727000 -389.48191 -389.48191 -2.2853857e-08 -2.2243799e-08 -2.8245239e-08 -1.8072531e-08 -389.48191 0 1727064 -389.48191 -389.48191 7.6904697e-09 5.9607236e-09 1.0919926e-08 6.1907593e-09 -389.48191 0 Loop time of 0.5106 on 1 procs for 968 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 = -389.48165771 -389.481912006 -389.481912006 Force two-norm initial, final = 0.286772 1.81358e-11 Force max component initial, final = 0.251952 1.29656e-11 Final line search alpha, max atom move = 1 1.29656e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43123 | 0.43123 | 0.43123 | 0.0 | 84.46 Neigh | 0.0085261 | 0.0085261 | 0.0085261 | 0.0 | 1.67 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 3.38 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.13 Other | | 0.05278 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1727064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727064 -389.43945 -389.43945 -24.811094 -186.51058 -11.889842 123.96714 -389.43945 0 1727100 -389.43968 -389.43968 3.4550034 4.6832068 1.3734381 4.3083654 -389.43968 0 1727200 -389.43969 -389.43969 0.23008797 0.27082789 0.21388207 0.20555396 -389.43969 0 1727300 -389.43969 -389.43969 -0.0014775787 0.00031221367 1.7670038e-05 -0.0047626197 -389.43969 0 1727400 -389.43969 -389.43969 -0.0026565073 -0.002373413 -0.0034903615 -0.0021057474 -389.43969 0 1727500 -389.43969 -389.43969 2.2253771e-06 2.4954594e-06 2.1661399e-06 2.014532e-06 -389.43969 0 1727600 -389.43969 -389.43969 -1.4369092e-09 7.7362523e-10 -9.9672587e-10 -4.0876268e-09 -389.43969 0 1727644 -389.43969 -389.43969 8.8600225e-09 8.7179267e-09 9.3202915e-09 8.5418493e-09 -389.43969 0 Loop time of 0.309005 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439445131 -389.439687635 -389.439687635 Force two-norm initial, final = 0.271235 2.12847e-11 Force max component initial, final = 0.221453 1.10664e-11 Final line search alpha, max atom move = 1 1.10664e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25834 | 0.25834 | 0.25834 | 0.0 | 83.60 Neigh | 0.0080035 | 0.0080035 | 0.0080035 | 0.0 | 2.59 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 3.42 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.14 Other | | 0.0316 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1727644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727644 -389.4024 -389.4024 40.091824 -46.046853 -1.6418997 167.96422 -389.4024 0 1727700 -389.4027 -389.4027 1.0707636 4.066256 -1.0072724 0.15330725 -389.4027 0 1727800 -389.40271 -389.40271 -0.053864677 -0.45127989 -0.0030618663 0.29274772 -389.40271 0 1727900 -389.40271 -389.40271 -0.52164338 -0.62185283 -0.6818466 -0.2612307 -389.40271 0 1728000 -389.40271 -389.40271 0.44806875 0.4122206 0.33317893 0.59880672 -389.40271 0 1728100 -389.40271 -389.40271 -0.0023415866 -0.0028123664 -0.0024846567 -0.0017277365 -389.40271 0 1728129 -389.40271 -389.40271 0.0011285192 -0.0023493533 0.004260235 0.001474676 -389.40271 0 Loop time of 0.265876 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 = -389.402395494 -389.402708689 -389.402708689 Force two-norm initial, final = 0.21467 8.26361e-06 Force max component initial, final = 0.199429 5.05903e-06 Final line search alpha, max atom move = 1 5.05903e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21596 | 0.21596 | 0.21596 | 0.0 | 81.23 Neigh | 0.013703 | 0.013703 | 0.013703 | 0.0 | 5.15 Comm | 0.0093048 | 0.0093048 | 0.0093048 | 0.0 | 3.50 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.13 Other | | 0.02651 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1728129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728129 -389.3752 -389.3752 114.75432 133.92891 11.023241 199.3108 -389.3752 0 1728200 -389.37556 -389.37556 4.8049453 -0.47678489 9.2986229 5.5929979 -389.37556 0 1728300 -389.37557 -389.37557 0.54825955 0.49034514 0.70833466 0.44609886 -389.37557 0 1728400 -389.37557 -389.37557 -0.21207774 -0.40779412 -0.033596025 -0.19484308 -389.37557 0 1728500 -389.37557 -389.37557 0.029785324 0.28735094 -0.2450794 0.047084439 -389.37557 0 1728600 -389.37557 -389.37557 0.0090982125 -0.0042534588 0.017094726 0.01445337 -389.37557 0 1728700 -389.37557 -389.37557 0.0018531115 0.010989287 -0.0014813019 -0.0039486504 -389.37557 0 1728800 -389.37557 -389.37557 0.00068165765 -0.0025029772 0.0027700411 0.001777909 -389.37557 0 1728900 -389.37557 -389.37557 0.00021037526 0.0002271506 0.00020098134 0.00020299385 -389.37557 0 1728994 -389.37557 -389.37557 6.7570659e-11 1.8789865e-08 4.3717707e-08 -6.230486e-08 -389.37557 0 Loop time of 0.462953 on 1 procs for 865 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 = -389.375201476 -389.375574078 -389.375574078 Force two-norm initial, final = 0.291431 1.04908e-10 Force max component initial, final = 0.236664 7.39815e-11 Final line search alpha, max atom move = 1 7.39815e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38555 | 0.38555 | 0.38555 | 0.0 | 83.28 Neigh | 0.013386 | 0.013386 | 0.013386 | 0.0 | 2.89 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 3.45 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.15 Other | | 0.04727 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728994 -389.35768 -389.35768 82.489913 102.09297 -4.9619151 150.33868 -389.35768 0 1729000 -389.35777 -389.35777 -59.040573 -56.41879 -110.44011 -10.262815 -389.35777 0 1729100 -389.35785 -389.35785 -0.7728478 -0.86816235 -0.58332532 -0.86705572 -389.35785 0 1729200 -389.35785 -389.35785 -0.025498475 -0.15683051 -0.017290322 0.097625408 -389.35785 0 1729300 -389.35785 -389.35785 -0.11604058 -0.077180573 -0.082178967 -0.18876219 -389.35785 0 1729400 -389.35785 -389.35785 -0.020605362 -0.069195302 -0.12264721 0.13002643 -389.35785 0 1729482 -389.35785 -389.35785 -0.00060873697 0.0027160179 -0.0016365671 -0.0029056617 -389.35785 0 Loop time of 0.26361 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 = -389.357678564 -389.357848149 -389.357848149 Force two-norm initial, final = 0.218657 5.55496e-06 Force max component initial, final = 0.178541 3.45072e-06 Final line search alpha, max atom move = 1 3.45072e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21742 | 0.21742 | 0.21742 | 0.0 | 82.48 Neigh | 0.0094826 | 0.0094826 | 0.0094826 | 0.0 | 3.60 Comm | 0.0092449 | 0.0092449 | 0.0092449 | 0.0 | 3.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.14 Other | | 0.02703 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1729482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729482 -389.34559 -389.34559 27.59565 -6.181583 -15.009627 103.97816 -389.34559 0 1729500 -389.34564 -389.34564 14.131804 15.195397 17.24479 9.9552244 -389.34564 0 1729600 -389.34564 -389.34564 2.4515731 1.4398312 1.0919213 4.8229667 -389.34564 0 1729700 -389.34565 -389.34565 1.3722554 -0.12574904 2.2976029 1.9449125 -389.34565 0 1729800 -389.34565 -389.34565 1.0917661 2.3078801 -0.25427989 1.2216982 -389.34565 0 1729900 -389.34565 -389.34565 0.22528185 0.4730384 0.5330755 -0.33026836 -389.34565 0 1730000 -389.34565 -389.34565 0.28734551 0.28173949 0.20382203 0.37647501 -389.34565 0 1730100 -389.34565 -389.34565 0.10375011 0.063943188 0.13507084 0.11223631 -389.34565 0 1730200 -389.34565 -389.34565 -0.0024160822 -0.0083329284 -0.0024234318 0.0035081136 -389.34565 0 1730300 -389.34565 -389.34565 -0.00017985574 0.00056728248 -0.0040837095 0.0029768598 -389.34565 0 1730400 -389.34565 -389.34565 3.3569991e-06 2.9118995e-05 1.553977e-05 -3.4587768e-05 -389.34565 0 1730500 -389.34565 -389.34565 1.6970794e-07 1.5787199e-07 2.0181294e-07 1.4943888e-07 -389.34565 0 1730600 -389.34565 -389.34565 8.1168662e-09 3.9623061e-09 7.718766e-09 1.2669527e-08 -389.34565 0 1730671 -389.34565 -389.34565 -1.3527104e-09 -2.2817349e-09 5.8461005e-09 -7.6224968e-09 -389.34565 0 Loop time of 0.642308 on 1 procs for 1189 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 = -389.345592982 -389.345649275 -389.345649275 Force two-norm initial, final = 0.125801 1.32149e-11 Force max component initial, final = 0.123498 9.05276e-12 Final line search alpha, max atom move = 1 9.05276e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54599 | 0.54599 | 0.54599 | 0.0 | 85.00 Neigh | 0.008327 | 0.008327 | 0.008327 | 0.0 | 1.30 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.33 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.13 Other | | 0.06563 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1730671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730671 -389.33604 -389.33604 -8.0926218 -88.436113 -12.80063 76.958877 -389.33604 0 1730700 -389.33607 -389.33607 7.1193146 6.2771055 4.8781558 10.202683 -389.33607 0 1730800 -389.33607 -389.33607 -0.58672365 0.28230819 -0.83220343 -1.2102757 -389.33607 0 1730900 -389.33607 -389.33607 -0.28475877 -0.048351874 -0.75263668 -0.053287757 -389.33607 0 1731000 -389.33607 -389.33607 -0.13333544 -0.22656307 0.1121925 -0.28563575 -389.33607 0 1731100 -389.33607 -389.33607 -0.0025773321 -0.010396309 0.023971464 -0.021307151 -389.33607 0 1731200 -389.33607 -389.33607 -1.7292329e-05 -1.1659663e-05 4.8975713e-06 -4.5114894e-05 -389.33607 0 1731300 -389.33607 -389.33607 -2.0766416e-06 1.8065543e-05 -1.6402837e-05 -7.8926305e-06 -389.33607 0 1731400 -389.33607 -389.33607 -4.5362057e-09 6.3337119e-08 -3.5149449e-08 -4.1796287e-08 -389.33607 0 1731500 -389.33607 -389.33607 -6.8694601e-08 -6.367652e-08 -8.9883965e-08 -5.2523316e-08 -389.33607 0 1731600 -389.33607 -389.33607 -3.6573632e-09 -1.7217647e-09 -3.7014689e-09 -5.5488559e-09 -389.33607 0 1731628 -389.33607 -389.33607 2.1286495e-10 -1.8322096e-10 1.4872427e-10 6.7309154e-10 -389.33607 0 Loop time of 0.523667 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336035828 -389.336073765 -389.336073765 Force two-norm initial, final = 0.140559 1.85027e-12 Force max component initial, final = 0.105042 7.99384e-13 Final line search alpha, max atom move = 1 7.99384e-13 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4437 | 0.4437 | 0.4437 | 0.0 | 84.73 Neigh | 0.0081246 | 0.0081246 | 0.0081246 | 0.0 | 1.55 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 3.37 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.0534 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1731628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731628 -389.33448 -389.33448 -19.165088 -99.021604 -18.593952 60.120291 -389.33448 0 1731700 -389.33454 -389.33454 -2.3048691 -2.2607302 -2.2275186 -2.4263585 -389.33454 0 1731800 -389.33454 -389.33454 0.14409667 0.18132676 0.13347233 0.11749091 -389.33454 0 1731900 -389.33454 -389.33454 -9.6734732e-05 -0.00021138673 -0.0002123739 0.00013355643 -389.33454 0 1731965 -389.33454 -389.33454 -0.00015857578 -0.00014514142 -0.00017913315 -0.00015145276 -389.33454 0 Loop time of 0.184393 on 1 procs for 337 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334478725 -389.334536307 -389.334536307 Force two-norm initial, final = 0.141705 3.52564e-07 Force max component initial, final = 0.117615 2.12765e-07 Final line search alpha, max atom move = 1 2.12765e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15564 | 0.15564 | 0.15564 | 0.0 | 84.41 Neigh | 0.004065 | 0.004065 | 0.004065 | 0.0 | 2.20 Comm | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 3.33 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.12 Other | | 0.01829 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1731965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731965 -389.34365 -389.34365 -14.1516 -77.939782 -19.822083 55.307064 -389.34365 0 1732000 -389.34374 -389.34374 2.8508041 -2.2246106 8.565663 2.2113598 -389.34374 0 1732100 -389.34375 -389.34375 0.5142216 0.70131085 0.067192991 0.77416097 -389.34375 0 1732200 -389.34375 -389.34375 0.97695966 1.0368768 0.78900347 1.1049987 -389.34375 0 1732300 -389.34375 -389.34375 0.31627909 0.42553131 0.1758977 0.34740825 -389.34375 0 1732400 -389.34375 -389.34375 -0.036306196 0.070473917 -0.11577033 -0.063622173 -389.34375 0 1732500 -389.34375 -389.34375 -0.0076599016 0.015187633 -0.050831814 0.012664476 -389.34375 0 1732600 -389.34375 -389.34375 -0.0072975101 -0.010091624 -0.015309879 0.0035089718 -389.34375 0 1732676 -389.34375 -389.34375 0.0011753454 0.012274507 -0.013040633 0.0042921623 -389.34375 0 Loop time of 0.384486 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34364998 -389.343746917 -389.343746917 Force two-norm initial, final = 0.122151 2.19825e-05 Force max component initial, final = 0.092573 1.54889e-05 Final line search alpha, max atom move = 1 1.54889e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32776 | 0.32776 | 0.32776 | 0.0 | 85.25 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 1.19 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 3.28 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.03891 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732676 -389.36094 -389.36094 74.091655 113.04025 -2.099452 111.33417 -389.36094 0 1732700 -389.36103 -389.36103 5.0949076 9.8570933 3.069553 2.3580764 -389.36103 0 1732800 -389.36104 -389.36104 -1.1554056 -1.1055608 -1.3002919 -1.0603641 -389.36104 0 1732900 -389.36104 -389.36104 0.036485002 -0.14750577 0.20618523 0.050775542 -389.36104 0 1733000 -389.36104 -389.36104 0.2116984 0.20352115 0.44196948 -0.010395428 -389.36104 0 1733100 -389.36104 -389.36104 -0.0076769642 -0.0075064735 -0.0085697414 -0.0069546777 -389.36104 0 1733200 -389.36104 -389.36104 -0.00023266018 0.00022236909 -0.0002653833 -0.00065496633 -389.36104 0 1733300 -389.36104 -389.36104 -7.1719255e-05 -4.6367583e-05 -8.5358826e-05 -8.3431355e-05 -389.36104 0 1733400 -389.36104 -389.36104 -1.1571696e-06 5.1623835e-06 4.237411e-05 -5.1008003e-05 -389.36104 0 1733500 -389.36104 -389.36104 -2.82346e-08 -2.5910907e-08 -3.520446e-08 -2.3588433e-08 -389.36104 0 1733600 -389.36104 -389.36104 8.3473365e-10 -1.017182e-09 2.4878359e-09 1.0335471e-09 -389.36104 0 1733636 -389.36104 -389.36104 -2.7666934e-09 -1.3872763e-09 -3.8287466e-09 -3.0840571e-09 -389.36104 0 Loop time of 0.517221 on 1 procs for 960 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 = -389.360941418 -389.36104339 -389.36104339 Force two-norm initial, final = 0.190961 6.65773e-12 Force max component initial, final = 0.134262 4.54837e-12 Final line search alpha, max atom move = 1 4.54837e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44075 | 0.44075 | 0.44075 | 0.0 | 85.21 Neigh | 0.0063677 | 0.0063677 | 0.0063677 | 0.0 | 1.23 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 3.29 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.14 Other | | 0.05223 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1733636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733636 -389.38311 -389.38311 123.4759 196.21269 4.7386159 169.47641 -389.38311 0 1733700 -389.38329 -389.38329 -0.90232863 -1.6784772 -0.69424545 -0.33426318 -389.38329 0 1733800 -389.3833 -389.3833 0.93032233 1.1185207 0.64367652 1.0287698 -389.3833 0 1733900 -389.3833 -389.3833 0.62528959 0.2272159 1.2849188 0.36373411 -389.3833 0 1734000 -389.3833 -389.3833 -0.11764094 -0.26747752 -0.077769398 -0.0076758951 -389.3833 0 1734100 -389.3833 -389.3833 -0.00075604165 -0.00086584141 -0.0019248028 0.00052251924 -389.3833 0 1734200 -389.3833 -389.3833 -0.0001243494 -0.0003457962 2.9922973e-05 -5.7174987e-05 -389.3833 0 1734300 -389.3833 -389.3833 -9.5724947e-06 -1.0219388e-05 -9.5879056e-06 -8.9101906e-06 -389.3833 0 1734400 -389.3833 -389.3833 -1.5888525e-08 -1.921643e-07 5.2509464e-07 -3.8059591e-07 -389.3833 0 1734500 -389.3833 -389.3833 1.3085821e-09 -6.6996233e-09 6.9203919e-09 3.7049778e-09 -389.3833 0 1734600 -389.3833 -389.3833 -3.5294465e-09 -2.4398097e-09 -2.428428e-09 -5.7201017e-09 -389.3833 0 1734604 -389.3833 -389.3833 -2.09404e-09 -7.6782338e-11 -9.0734863e-09 2.8681487e-09 -389.3833 0 Loop time of 0.530665 on 1 procs for 968 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 = -389.383112949 -389.383297192 -389.383297192 Force two-norm initial, final = 0.309388 1.16813e-11 Force max component initial, final = 0.233072 1.07813e-11 Final line search alpha, max atom move = 1 1.07813e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44682 | 0.44682 | 0.44682 | 0.0 | 84.20 Neigh | 0.012227 | 0.012227 | 0.012227 | 0.0 | 2.30 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.0532 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1734604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734604 -389.40684 -389.40684 130.48696 154.50989 14.660273 222.29072 -389.40684 0 1734700 -389.40715 -389.40715 -7.649185 -9.6932033 -6.222856 -7.0314957 -389.40715 0 1734800 -389.40716 -389.40716 1.1870708 1.6102292 0.99688414 0.95409904 -389.40716 0 1734900 -389.40716 -389.40716 -0.063752844 -0.020387638 -0.12550067 -0.045370224 -389.40716 0 1735000 -389.40716 -389.40716 0.030059784 0.034026362 0.022104384 0.034048607 -389.40716 0 1735100 -389.40716 -389.40716 -0.00010002277 -0.00087669218 7.4487489e-05 0.00050213638 -389.40716 0 1735200 -389.40716 -389.40716 1.5429257e-05 -1.4522139e-05 -2.8168465e-05 8.8978375e-05 -389.40716 0 1735208 -389.40716 -389.40716 -9.3844229e-07 -6.1161135e-07 -2.6469291e-06 4.4321358e-07 -389.40716 0 Loop time of 0.343957 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406844655 -389.407156358 -389.407156358 Force two-norm initial, final = 0.323967 3.61099e-08 Force max component initial, final = 0.264095 7.35403e-09 Final line search alpha, max atom move = 1 7.35403e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27869 | 0.27869 | 0.27869 | 0.0 | 81.02 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 5.75 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.45 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03314 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1735208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735208 -389.42972 -389.42972 52.95253 52.243364 19.728839 86.885389 -389.42972 0 1735300 -389.42979 -389.42979 0.60626032 3.8622483 -2.8017602 0.75829283 -389.42979 0 1735400 -389.42979 -389.42979 -0.064594208 -0.1533867 -0.035940609 -0.0044553142 -389.42979 0 1735500 -389.42979 -389.42979 0.12158254 0.13928812 0.11728599 0.10817352 -389.42979 0 1735600 -389.42979 -389.42979 -0.047907597 -0.045361707 -0.056511326 -0.041849757 -389.42979 0 1735653 -389.42979 -389.42979 0.002102973 0.0010109845 0.0035243239 0.0017736104 -389.42979 0 Loop time of 0.247229 on 1 procs for 445 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 = -389.429718645 -389.429787087 -389.429787087 Force two-norm initial, final = 0.125383 5.17093e-06 Force max component initial, final = 0.103247 4.18847e-06 Final line search alpha, max atom move = 1 4.18847e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20545 | 0.20545 | 0.20545 | 0.0 | 83.10 Neigh | 0.0083511 | 0.0083511 | 0.0083511 | 0.0 | 3.38 Comm | 0.0084374 | 0.0084374 | 0.0084374 | 0.0 | 3.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.13 Other | | 0.02462 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 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 : 1735653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735653 -389.44673 -389.44673 -45.940372 -31.788986 -2.1473887 -103.88474 -389.44673 0 1735700 -389.44687 -389.44687 0.61138957 1.6967796 -0.74110684 0.87849594 -389.44687 0 1735800 -389.44689 -389.44689 -0.13853011 1.2630462 -1.6341884 -0.044448164 -389.44689 0 1735900 -389.44689 -389.44689 0.01635633 0.04175573 0.017665126 -0.010351867 -389.44689 0 1736000 -389.44689 -389.44689 1.0319477e-05 0.00018214256 0.00024539892 -0.00039658304 -389.44689 0 1736100 -389.44689 -389.44689 -4.790862e-09 2.4434739e-08 -1.3738618e-08 -2.5068707e-08 -389.44689 0 1736200 -389.44689 -389.44689 2.8624618e-09 -3.5323278e-10 8.6134819e-09 3.2713638e-10 -389.44689 0 1736225 -389.44689 -389.44689 -4.8912666e-09 -4.2672109e-09 -4.2111495e-09 -6.1954394e-09 -389.44689 0 Loop time of 0.31683 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446729163 -389.446885336 -389.446885336 Force two-norm initial, final = 0.132158 1.1693e-11 Force max component initial, final = 0.123457 7.36316e-12 Final line search alpha, max atom move = 1 7.36316e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26767 | 0.26767 | 0.26767 | 0.0 | 84.48 Neigh | 0.0064812 | 0.0064812 | 0.0064812 | 0.0 | 2.05 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 3.32 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.13 Other | | 0.03168 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 1736225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736225 -389.45245 -389.45245 0.37191371 -4.7555823 -6.3217512 12.193075 -389.45245 0 1736300 -389.45245 -389.45245 -0.21259485 -0.22625516 -0.22579951 -0.1857299 -389.45245 0 1736400 -389.45245 -389.45245 -0.10596745 -0.15031737 -0.14838078 -0.019204193 -389.45245 0 1736500 -389.45246 -389.45246 -3.3611882 -2.1189731 -6.8449973 -1.1195943 -389.45246 0 1736600 -389.45246 -389.45246 -1.3363512 -1.9955653 -1.6070854 -0.40640275 -389.45246 0 1736700 -389.45246 -389.45246 0.010965374 -0.0078364955 -0.012513357 0.053245974 -389.45246 0 1736712 -389.45246 -389.45246 -0.00451884 0.0068877793 0.017477304 -0.037921603 -389.45246 0 Loop time of 0.266197 on 1 procs for 487 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 = -389.452448799 -389.452456648 -389.452456648 Force two-norm initial, final = 0.0191833 5.22762e-05 Force max component initial, final = 0.0144888 4.50603e-05 Final line search alpha, max atom move = 1 4.50603e-05 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22835 | 0.22835 | 0.22835 | 0.0 | 85.78 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.67 Comm | 0.0086844 | 0.0086844 | 0.0086844 | 0.0 | 3.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.12 Other | | 0.027 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 1736712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736712 -389.44167 -389.44167 -147.42831 -114.84741 -40.103977 -287.33356 -389.44167 0 1736800 -389.44224 -389.44224 -9.5539682 -6.4970062 -18.679896 -3.4850023 -389.44224 0 1736900 -389.44225 -389.44225 -0.14166693 -0.2252588 -0.11546082 -0.084281179 -389.44225 0 1737000 -389.44225 -389.44225 -0.080614866 -0.021598621 -0.11474727 -0.1054987 -389.44225 0 1737100 -389.44225 -389.44225 -0.069133177 0.18883217 -0.24552038 -0.15071132 -389.44225 0 1737200 -389.44225 -389.44225 -0.0089180882 -0.010645539 -0.0062420557 -0.0098666699 -389.44225 0 1737300 -389.44225 -389.44225 -0.00054588653 9.4320918e-05 -0.00079448723 -0.00093749326 -389.44225 0 1737400 -389.44225 -389.44225 -5.3209426e-07 -7.372877e-06 1.2013546e-05 -6.2369522e-06 -389.44225 0 1737429 -389.44225 -389.44225 -6.43975e-08 -2.4053947e-07 1.3458138e-07 -8.7234412e-08 -389.44225 0 Loop time of 0.400466 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441673393 -389.442252805 -389.442252805 Force two-norm initial, final = 0.372398 8.92834e-10 Force max component initial, final = 0.341441 2.85753e-10 Final line search alpha, max atom move = 1 2.85753e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33495 | 0.33495 | 0.33495 | 0.0 | 83.64 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 3.16 Comm | 0.013277 | 0.013277 | 0.013277 | 0.0 | 3.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.03901 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1737429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737429 -389.40905 -389.40905 -126.61205 -144.09184 -48.142738 -187.60155 -389.40905 0 1737500 -389.40926 -389.40926 -0.058330985 0.53404731 -0.42908014 -0.27996013 -389.40926 0 1737600 -389.40927 -389.40927 -0.0071192779 0.033623089 0.035289069 -0.090269991 -389.40927 0 1737700 -389.40927 -389.40927 0.00058104797 0.0031327614 -0.0030821599 0.0016925424 -389.40927 0 1737800 -389.40927 -389.40927 2.0595125e-05 -1.9845303e-05 -5.6933753e-05 0.00013856443 -389.40927 0 1737826 -389.40927 -389.40927 -9.9634837e-05 -0.00024970457 -1.8681759e-05 -3.0518183e-05 -389.40927 0 Loop time of 0.227972 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409054361 -389.409270587 -389.409270587 Force two-norm initial, final = 0.289079 3.02809e-07 Force max component initial, final = 0.222871 2.96617e-07 Final line search alpha, max atom move = 1 2.96617e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1856 | 0.1856 | 0.1856 | 0.0 | 81.41 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 5.52 Comm | 0.007735 | 0.007735 | 0.007735 | 0.0 | 3.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.14 Other | | 0.0217 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1737826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737826 -389.34572 -389.34572 43.223258 -40.127705 -27.514159 197.31164 -389.34572 0 1737900 -389.34705 -389.34705 -0.82570682 -0.63690271 -0.8828657 -0.95735206 -389.34705 0 1738000 -389.34705 -389.34705 0.19880751 0.15402744 0.27577424 0.16662085 -389.34705 0 1738100 -389.34705 -389.34705 0.01153146 0.065010548 -0.055110407 0.024694238 -389.34705 0 1738200 -389.34705 -389.34705 0.00046439521 0.00028722675 0.00024713944 0.00085881943 -389.34705 0 1738300 -389.34705 -389.34705 0.00014958577 0.00050532992 -0.00039516072 0.0003385881 -389.34705 0 1738400 -389.34705 -389.34705 2.1738563e-07 1.9016084e-06 -8.4820504e-06 7.2325988e-06 -389.34705 0 1738485 -389.34705 -389.34705 2.8520389e-09 -3.4248869e-09 3.4523693e-09 8.5286343e-09 -389.34705 0 Loop time of 0.3706 on 1 procs for 659 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 = -389.345722244 -389.347052967 -389.347052967 Force two-norm initial, final = 0.279566 1.7704e-11 Force max component initial, final = 0.234365 1.01289e-11 Final line search alpha, max atom move = 1 1.01289e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3084 | 0.3084 | 0.3084 | 0.0 | 83.22 Neigh | 0.013135 | 0.013135 | 0.013135 | 0.0 | 3.54 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 3.36 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.03607 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1738485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738485 -389.2553 -389.2553 194.5078 70.637795 16.878709 496.00691 -389.2553 0 1738500 -389.25884 -389.25884 21.379376 12.495398 6.0341833 45.608546 -389.25884 0 1738600 -389.25938 -389.25938 4.0310068 2.7158793 4.1190583 5.2580828 -389.25938 0 1738700 -389.25939 -389.25939 0.88543568 0.71306186 0.62947068 1.3137745 -389.25939 0 1738800 -389.25939 -389.25939 -0.037852119 0.18036747 -0.015129144 -0.27879469 -389.25939 0 1738900 -389.25939 -389.25939 -0.12751026 -0.13417311 -0.052200142 -0.19615752 -389.25939 0 1739000 -389.25939 -389.25939 -0.01175056 -0.014994386 -0.014093957 -0.0061633379 -389.25939 0 1739100 -389.25939 -389.25939 -0.0025843401 0.0010685951 -0.016467098 0.0076454822 -389.25939 0 1739200 -389.25939 -389.25939 -5.3974468e-06 -1.558313e-05 -5.6984452e-07 -3.936605e-08 -389.25939 0 1739300 -389.25939 -389.25939 -5.0258412e-07 -4.4545755e-07 -5.9511723e-07 -4.6717759e-07 -389.25939 0 1739360 -389.25939 -389.25939 1.6874059e-08 1.6476478e-08 1.6329331e-08 1.7816369e-08 -389.25939 0 Loop time of 0.489372 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255304361 -389.259391583 -389.259391583 Force two-norm initial, final = 0.640413 4.4696e-11 Force max component initial, final = 0.589196 2.11609e-11 Final line search alpha, max atom move = 1 2.11609e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40759 | 0.40759 | 0.40759 | 0.0 | 83.29 Neigh | 0.017088 | 0.017088 | 0.017088 | 0.0 | 3.49 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.34 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.13 Other | | 0.04762 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1739360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739360 -389.149 -389.149 334.64899 196.71465 77.996916 729.23542 -389.149 0 1739400 -389.15605 -389.15605 -26.172575 -22.929357 -93.132603 37.544234 -389.15605 0 1739500 -389.1564 -389.1564 -3.4351331 -5.8690022 -9.9338076 5.4974106 -389.1564 0 1739600 -389.15641 -389.15641 -1.3838211 -1.2696249 -0.056412827 -2.8254256 -389.15641 0 1739700 -389.15641 -389.15641 -0.45290912 -0.7899372 -0.48781914 -0.080971015 -389.15641 0 1739800 -389.15641 -389.15641 0.037098254 0.033530783 0.039036138 0.038727842 -389.15641 0 1739900 -389.15641 -389.15641 0.00059098353 -0.00012810848 0.00038554732 0.0015155118 -389.15641 0 1739993 -389.15641 -389.15641 6.4966634e-06 2.0563719e-05 3.0249834e-06 -4.0987122e-06 -389.15641 0 Loop time of 0.374288 on 1 procs for 633 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 = -389.148996125 -389.156406717 -389.156406717 Force two-norm initial, final = 0.952932 4.56343e-08 Force max component initial, final = 0.866492 2.44509e-08 Final line search alpha, max atom move = 1 2.44509e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29636 | 0.29636 | 0.29636 | 0.0 | 79.18 Neigh | 0.029247 | 0.029247 | 0.029247 | 0.0 | 7.81 Comm | 0.013196 | 0.013196 | 0.013196 | 0.0 | 3.53 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03493 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739993 -389.03767 -389.03767 345.68923 150.81477 67.336304 818.91661 -389.03767 0 1740000 -389.04359 -389.04359 -51.075525 -42.893843 -35.41325 -74.919482 -389.04359 0 1740100 -389.04652 -389.04652 9.0791361 4.957568 12.589905 9.6899353 -389.04652 0 1740200 -389.0466 -389.0466 -0.104142 -0.074563591 -1.0702457 0.8323833 -389.0466 0 1740300 -389.0466 -389.0466 0.059243146 0.69624327 0.66251777 -1.1810316 -389.0466 0 1740400 -389.0466 -389.0466 -0.49247667 -0.21015367 -0.64797645 -0.61929989 -389.0466 0 1740500 -389.0466 -389.0466 -0.010741722 -0.031617388 0.03809481 -0.038702587 -389.0466 0 1740600 -389.0466 -389.0466 0.00098438244 0.0019118725 -0.00066822924 0.0017095041 -389.0466 0 1740700 -389.0466 -389.0466 -9.356357e-07 7.6373935e-06 -7.7188788e-06 -2.7254218e-06 -389.0466 0 1740738 -389.0466 -389.0466 -5.314563e-06 -1.1553077e-05 -1.1411146e-05 7.0205336e-06 -389.0466 0 Loop time of 0.43281 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037666959 -389.046599763 -389.046599763 Force two-norm initial, final = 1.04452 1.05547e-07 Force max component initial, final = 0.973563 1.89836e-08 Final line search alpha, max atom move = 1 1.89836e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34697 | 0.34697 | 0.34697 | 0.0 | 80.17 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 6.62 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 3.49 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.13 Other | | 0.04146 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 97 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 : 1740738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740738 -388.92549 -388.92549 406.57919 263.02089 118.24074 838.47592 -388.92549 0 1740800 -388.93449 -388.93449 -3.1701365 -0.26637991 -4.0432897 -5.2007399 -388.93449 0 1740900 -388.93462 -388.93462 2.5529407 0.94554891 4.0507166 2.6625566 -388.93462 0 1741000 -388.93464 -388.93464 -0.34452269 0.38611576 -1.4104049 -0.0092789496 -388.93464 0 1741100 -388.93464 -388.93464 0.44819412 0.40053446 0.34952027 0.59452762 -388.93464 0 1741200 -388.93464 -388.93464 0.14248428 0.1257958 0.13252236 0.16913466 -388.93464 0 1741300 -388.93464 -388.93464 0.00064022396 0.0043066264 -0.00077828361 -0.0016076709 -388.93464 0 1741400 -388.93464 -388.93464 2.3595333e-06 3.9907647e-05 -5.2194721e-05 1.9365674e-05 -388.93464 0 1741500 -388.93464 -388.93464 -1.704029e-07 8.0875247e-08 -9.9410171e-08 -4.9267379e-07 -388.93464 0 1741600 -388.93464 -388.93464 -1.7046295e-08 -1.1541122e-08 -4.2271972e-08 2.6742107e-09 -388.93464 0 1741700 -388.93464 -388.93464 2.858227e-09 5.6179362e-09 9.6260298e-09 -6.6692849e-09 -388.93464 0 1741729 -388.93464 -388.93464 2.3401573e-09 1.0294944e-10 2.429535e-09 4.4879875e-09 -388.93464 0 Loop time of 0.577666 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925489075 -388.934640926 -388.934640926 Force two-norm initial, final = 1.10779 6.20573e-12 Force max component initial, final = 0.997397 5.33884e-12 Final line search alpha, max atom move = 1 5.33884e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46332 | 0.46332 | 0.46332 | 0.0 | 80.21 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 6.59 Comm | 0.02019 | 0.02019 | 0.02019 | 0.0 | 3.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.13 Other | | 0.05524 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741729 -388.81939 -388.81939 502.45537 390.61998 194.62571 922.1204 -388.81939 0 1741800 -388.83062 -388.83062 45.613259 5.4777205 86.763707 44.598351 -388.83062 0 1741900 -388.83082 -388.83082 0.075943048 0.0080578409 0.11458653 0.10518477 -388.83082 0 1742000 -388.83083 -388.83083 -1.3101384 -0.28293229 -1.4850093 -2.1624735 -388.83083 0 1742100 -388.83083 -388.83083 -0.61693307 -0.51430957 -1.2404002 -0.096089432 -388.83083 0 1742200 -388.83083 -388.83083 -0.16563025 -0.12252109 -0.12989714 -0.24447251 -388.83083 0 1742300 -388.83083 -388.83083 -0.065802623 -0.098578406 -0.053613921 -0.045215543 -388.83083 0 1742400 -388.83083 -388.83083 -0.056060918 -0.043023107 -0.10904024 -0.016119406 -388.83083 0 1742482 -388.83083 -388.83083 0.012667569 -0.0098115859 0.0343213 0.013492994 -388.83083 0 Loop time of 0.429818 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 = -388.819388047 -388.830832281 -388.830832281 Force two-norm initial, final = 1.26443 4.69621e-05 Force max component initial, final = 1.09755 4.08801e-05 Final line search alpha, max atom move = 1 4.08801e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35071 | 0.35071 | 0.35071 | 0.0 | 81.60 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.09 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.13 Other | | 0.04176 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1742482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742482 -388.72959 -388.72959 457.45781 323.78981 186.4386 862.14503 -388.72959 0 1742500 -388.73948 -388.73948 56.578758 50.194032 55.715424 63.826818 -388.73948 0 1742600 -388.74135 -388.74135 15.468379 2.7772764 7.3975459 36.230314 -388.74135 0 1742700 -388.74149 -388.74149 -0.14917955 -6.2611758 -2.3589284 8.1725655 -388.74149 0 1742800 -388.74151 -388.74151 -0.8120442 -1.7575001 -0.49570463 -0.18292783 -388.74151 0 1742900 -388.74151 -388.74151 0.80414739 0.97001169 0.66687968 0.7755508 -388.74151 0 1743000 -388.74151 -388.74151 0.00065371626 -0.00037148604 0.0034552515 -0.0011226166 -388.74151 0 1743100 -388.74151 -388.74151 -0.000332072 -0.00036554683 -0.00080825822 0.00017758905 -388.74151 0 1743200 -388.74151 -388.74151 -5.1317587e-06 -1.1315955e-05 1.9208704e-06 -6.0001914e-06 -388.74151 0 1743300 -388.74151 -388.74151 -1.4679222e-06 -2.1672526e-06 -7.2614065e-07 -1.5103732e-06 -388.74151 0 1743400 -388.74151 -388.74151 -6.164416e-07 -8.867009e-07 -3.3871032e-07 -6.2391358e-07 -388.74151 0 1743500 -388.74151 -388.74151 -4.3439359e-08 -7.5955478e-08 -6.0001095e-09 -4.8362488e-08 -388.74151 0 1743531 -388.74151 -388.74151 2.7549961e-09 6.3661633e-09 -3.3680566e-09 5.2668816e-09 -388.74151 0 Loop time of 0.611551 on 1 procs for 1049 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.729588996 -388.7415142 -388.7415142 Force two-norm initial, final = 1.16376 1.32239e-11 Force max component initial, final = 1.02701 7.59132e-12 Final line search alpha, max atom move = 1 7.59132e-12 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48918 | 0.48918 | 0.48918 | 0.0 | 79.99 Neigh | 0.042475 | 0.042475 | 0.042475 | 0.0 | 6.95 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.05761 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 147 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743531 -388.66182 -388.66182 401.9944 356.29152 138.49996 711.19173 -388.66182 0 1743600 -388.67335 -388.67335 -7.7732484 -7.0446056 -3.5178152 -12.757324 -388.67335 0 1743700 -388.67411 -388.67411 1.296744 -7.4911332 5.0777879 6.3035772 -388.67411 0 1743800 -388.67416 -388.67416 -0.42466772 0.31643796 -0.38614553 -1.2042956 -388.67416 0 1743900 -388.67416 -388.67416 -0.091477901 0.13178693 -0.4515822 0.045361569 -388.67416 0 1744000 -388.67416 -388.67416 -0.629617 -0.6830856 -0.85284132 -0.35292407 -388.67416 0 1744100 -388.67416 -388.67416 -0.17925612 -0.19468577 -0.17911481 -0.16396779 -388.67416 0 1744200 -388.67416 -388.67416 -0.21306349 -0.14693962 -0.22322175 -0.26902911 -388.67416 0 1744300 -388.67416 -388.67416 -0.002896211 0.0016090184 0.00024362403 -0.010541276 -388.67416 0 1744400 -388.67416 -388.67416 4.9826427e-05 -9.5329121e-05 0.00017060751 7.4200889e-05 -388.67416 0 1744500 -388.67416 -388.67416 -1.8657475e-05 2.25558e-05 0.00012363246 -0.00020216069 -388.67416 0 1744600 -388.67416 -388.67416 -4.4603268e-06 -4.6169539e-06 -5.1344411e-06 -3.6295853e-06 -388.67416 0 1744700 -388.67416 -388.67416 -1.7439775e-07 -1.8935148e-07 -1.8238605e-07 -1.5145571e-07 -388.67416 0 1744800 -388.67416 -388.67416 -2.1774422e-09 -1.7285545e-09 -3.2176727e-09 -1.5860993e-09 -388.67416 0 1744827 -388.67416 -388.67416 6.1077824e-09 1.0769912e-08 4.0624067e-09 3.4910285e-09 -388.67416 0 Loop time of 0.746553 on 1 procs for 1296 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661815863 -388.674162324 -388.674162324 Force two-norm initial, final = 0.999409 1.46177e-11 Force max component initial, final = 0.848018 1.28583e-11 Final line search alpha, max atom move = 1 1.28583e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59248 | 0.59248 | 0.59248 | 0.0 | 79.36 Neigh | 0.05546 | 0.05546 | 0.05546 | 0.0 | 7.43 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 3.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.12 Other | | 0.07107 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14264 ave 14264 max 14264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14264 Ave neighs/atom = 122.966 Neighbor list builds = 195 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744827 -388.62082 -388.62082 291.32426 324.61722 87.514064 461.84151 -388.62082 0 1744900 -388.63078 -388.63078 -80.104022 -39.809398 -128.7859 -71.716768 -388.63078 0 1745000 -388.63169 -388.63169 -2.3669828 -1.2373482 -1.59186 -4.27174 -388.63169 0 1745100 -388.63171 -388.63171 -0.11802741 -0.14501489 -0.14934583 -0.059721511 -388.63171 0 1745200 -388.63171 -388.63171 0.031781017 -0.05282001 -0.025828975 0.17399204 -388.63171 0 1745300 -388.63171 -388.63171 0.0039202125 -0.023267723 -0.001727155 0.036755516 -388.63171 0 1745333 -388.63171 -388.63171 -0.0089472045 -0.022521334 -0.0085730177 0.0042527378 -388.63171 0 Loop time of 0.299678 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620820236 -388.631708656 -388.631708656 Force two-norm initial, final = 0.711375 2.93328e-05 Force max component initial, final = 0.551377 2.69192e-05 Final line search alpha, max atom move = 1 2.69192e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23167 | 0.23167 | 0.23167 | 0.0 | 77.31 Neigh | 0.028555 | 0.028555 | 0.028555 | 0.0 | 9.53 Comm | 0.01118 | 0.01118 | 0.01118 | 0.0 | 3.73 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.13 Other | | 0.02781 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14214 ave 14214 max 14214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14214 Ave neighs/atom = 122.534 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 : 1745333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745333 -388.59963 -388.59963 318.00098 353.21007 92.452925 508.33995 -388.59963 0 1745400 -388.61016 -388.61016 -29.778839 -26.425871 -14.029202 -48.881444 -388.61016 0 1745500 -388.61219 -388.61219 12.095122 1.6457593 14.626962 20.012646 -388.61219 0 1745600 -388.61232 -388.61232 -18.911799 -6.294298 -27.202343 -23.238755 -388.61232 0 1745700 -388.61233 -388.61233 0.15815321 0.33908153 -0.11713944 0.25251754 -388.61233 0 1745800 -388.61233 -388.61233 -0.62356748 -0.77606116 -0.51912854 -0.57551273 -388.61233 0 1745900 -388.61233 -388.61233 -0.0022546649 -0.0090105055 -0.0052006415 0.0074471524 -388.61233 0 1746000 -388.61233 -388.61233 -0.0014469247 0.0025924967 -0.0055184485 -0.0014148225 -388.61233 0 1746046 -388.61233 -388.61233 -0.00011334411 -0.0005191773 -1.5622223e-05 0.00019476718 -388.61233 0 Loop time of 0.445486 on 1 procs for 713 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 = -388.599629385 -388.612333943 -388.612333943 Force two-norm initial, final = 0.768688 4.37126e-06 Force max component initial, final = 0.607611 9.51771e-07 Final line search alpha, max atom move = 1 9.51771e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32963 | 0.32963 | 0.32963 | 0.0 | 73.99 Neigh | 0.059044 | 0.059044 | 0.059044 | 0.0 | 13.25 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 3.80 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.0393 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 207 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746046 -388.61529 -388.61529 452.04725 505.90232 147.8052 702.43422 -388.61529 0 1746100 -388.62682 -388.62682 -70.268873 -65.859764 -119.40201 -25.544851 -388.62682 0 1746200 -388.628 -388.628 -58.898109 -48.930964 -66.398004 -61.36536 -388.628 0 1746300 -388.62805 -388.62805 -0.12756401 0.47427907 -0.98151589 0.12454479 -388.62805 0 1746400 -388.62805 -388.62805 -0.13362613 -0.01104391 0.024606023 -0.4144405 -388.62805 0 1746500 -388.62805 -388.62805 -0.40014888 -0.28630317 -0.32759645 -0.58654701 -388.62805 0 1746600 -388.62805 -388.62805 -0.0044355848 -0.02342091 0.026766755 -0.016652599 -388.62805 0 1746700 -388.62805 -388.62805 -0.00064309675 -0.0012005047 -0.00031368145 -0.00041510411 -388.62805 0 1746800 -388.62805 -388.62805 -3.7580262e-07 -3.7437613e-07 -5.5701363e-07 -1.9601809e-07 -388.62805 0 1746900 -388.62805 -388.62805 -1.1938593e-07 2.7509989e-08 -1.6671835e-07 -2.1894943e-07 -388.62805 0 1747000 -388.62805 -388.62805 4.9284209e-09 9.5493072e-09 9.2953782e-09 -4.0594226e-09 -388.62805 0 1747029 -388.62805 -388.62805 1.4840237e-09 3.4748793e-09 3.7786147e-10 5.9933037e-10 -388.62805 0 Loop time of 0.565753 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615287646 -388.628048279 -388.628048279 Force two-norm initial, final = 1.0646 5.52073e-12 Force max component initial, final = 0.841422 4.16765e-12 Final line search alpha, max atom move = 1 4.16765e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45122 | 0.45122 | 0.45122 | 0.0 | 79.76 Neigh | 0.039692 | 0.039692 | 0.039692 | 0.0 | 7.02 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.52 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05409 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 139 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747029 -388.64306 -388.64306 170.71529 178.55588 94.63653 238.95346 -388.64306 0 1747100 -388.64419 -388.64419 -6.4374749 -5.9672103 -8.0980912 -5.2471233 -388.64419 0 1747200 -388.64424 -388.64424 -0.70262341 -1.2843961 -0.21377324 -0.60970093 -388.64424 0 1747300 -388.64424 -388.64424 0.0025762184 0.0052754227 0.02299047 -0.020537237 -388.64424 0 1747400 -388.64424 -388.64424 -0.0019445477 -0.0021526175 0.00060906672 -0.0042900922 -388.64424 0 1747470 -388.64424 -388.64424 -4.933747e-06 -1.7113695e-05 -1.3027654e-05 1.5340108e-05 -388.64424 0 Loop time of 0.255286 on 1 procs for 441 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643059281 -388.644241186 -388.644241186 Force two-norm initial, final = 0.381222 2.58918e-07 Force max component initial, final = 0.286688 5.80029e-08 Final line search alpha, max atom move = 1 5.80029e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20239 | 0.20239 | 0.20239 | 0.0 | 79.28 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 7.38 Comm | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 3.59 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.12 Other | | 0.02454 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1747470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747470 -388.65157 -388.65157 61.871378 74.443557 19.480837 91.689741 -388.65157 0 1747500 -388.6517 -388.6517 -39.442863 -50.304203 -35.456559 -32.567827 -388.6517 0 1747600 -388.65173 -388.65173 -0.76009553 -0.26691459 -1.2649132 -0.74845883 -388.65173 0 1747700 -388.65173 -388.65173 -0.062259954 -0.061795642 -0.077983542 -0.047000678 -388.65173 0 1747800 -388.65173 -388.65173 -0.003951443 -0.022647481 -0.0086213813 0.019414534 -388.65173 0 1747900 -388.65173 -388.65173 0.00032953141 0.001123144 -0.001271518 0.0011369682 -388.65173 0 1748000 -388.65173 -388.65173 1.0581387e-05 5.5418964e-06 1.4207567e-05 1.1994697e-05 -388.65173 0 1748100 -388.65173 -388.65173 -2.2425224e-06 -2.4710548e-06 -4.6821759e-06 4.2566361e-07 -388.65173 0 1748127 -388.65173 -388.65173 1.5358415e-07 2.8936837e-07 1.8117428e-06 -1.6403587e-06 -388.65173 0 Loop time of 0.35889 on 1 procs for 657 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 = -388.651574084 -388.651733307 -388.651733307 Force two-norm initial, final = 0.145806 3.00279e-09 Force max component initial, final = 0.110054 2.17499e-09 Final line search alpha, max atom move = 1 2.17499e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3009 | 0.3009 | 0.3009 | 0.0 | 83.84 Neigh | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 2.46 Comm | 0.012176 | 0.012176 | 0.012176 | 0.0 | 3.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03642 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748127 -388.64816 -388.64816 -28.197573 -34.403799 -8.8103422 -41.378578 -388.64816 0 1748200 -388.64819 -388.64819 0.067192932 -0.012494805 0.15244653 0.061627071 -388.64819 0 1748300 -388.6482 -388.6482 0.41772734 0.19072716 0.16541881 0.89703604 -388.6482 0 1748400 -388.6482 -388.6482 0.69331385 0.0042177038 0.82947834 1.2462455 -388.6482 0 1748500 -388.6482 -388.6482 0.11181495 0.24539163 -0.076141065 0.16619427 -388.6482 0 1748600 -388.6482 -388.6482 -0.08681471 -0.30009076 0.037662549 0.001984082 -388.6482 0 1748700 -388.6482 -388.6482 -0.10270578 -0.19037984 -0.11899532 0.0012578198 -388.6482 0 1748800 -388.6482 -388.6482 -0.023110014 0.015969103 -0.00045523282 -0.084843914 -388.6482 0 1748804 -388.6482 -388.6482 -0.03887223 -0.012269759 -0.06858482 -0.035762113 -388.6482 0 Loop time of 0.367374 on 1 procs for 677 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 = -388.648162445 -388.648195927 -388.648195927 Force two-norm initial, final = 0.0664018 0.000106214 Force max component initial, final = 0.049674 8.23277e-05 Final line search alpha, max atom move = 1 8.23277e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30849 | 0.30849 | 0.30849 | 0.0 | 83.97 Neigh | 0.0076635 | 0.0076635 | 0.0076635 | 0.0 | 2.09 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 3.45 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03798 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748804 -388.63424 -388.63424 -105.83886 -128.86886 -32.066178 -156.58154 -388.63424 0 1748900 -388.63475 -388.63475 1.0731068 3.3591089 1.1288256 -1.2686141 -388.63475 0 1749000 -388.63476 -388.63476 -0.11583601 -0.086132299 -0.1562015 -0.10517424 -388.63476 0 1749100 -388.63476 -388.63476 -0.34470169 -0.39696567 -0.58957875 -0.047560645 -388.63476 0 1749200 -388.63476 -388.63476 0.011000664 0.022850762 0.0021068034 0.0080444272 -388.63476 0 1749300 -388.63476 -388.63476 4.0758272e-05 -0.00036937891 -0.00013614575 0.00062779948 -388.63476 0 1749400 -388.63476 -388.63476 -7.763186e-06 -1.4806908e-05 -5.1772475e-06 -3.3054025e-06 -388.63476 0 1749500 -388.63476 -388.63476 4.1683976e-08 -2.6070966e-07 3.4642979e-07 3.9331805e-08 -388.63476 0 1749553 -388.63476 -388.63476 -5.0859802e-08 -2.8731093e-08 -1.2330384e-07 -5.4447536e-10 -388.63476 0 Loop time of 0.405283 on 1 procs for 749 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 = -388.634243257 -388.634760516 -388.634760516 Force two-norm initial, final = 0.250052 1.52864e-10 Force max component initial, final = 0.187959 1.47965e-10 Final line search alpha, max atom move = 1 1.47965e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33695 | 0.33695 | 0.33695 | 0.0 | 83.14 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.24 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 3.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.14 Other | | 0.04073 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749553 -388.6137 -388.6137 -236.07119 -236.42282 -153.00936 -318.7814 -388.6137 0 1749600 -388.61606 -388.61606 2.974616 3.758077 5.3969022 -0.2311311 -388.61606 0 1749700 -388.6163 -388.6163 0.94289318 1.1740839 4.8591686 -3.2045729 -388.6163 0 1749800 -388.61632 -388.61632 -0.91956654 -1.5024338 -0.20737045 -1.0488954 -388.61632 0 1749900 -388.61632 -388.61632 -0.17777043 -0.13414259 -0.23874027 -0.16042842 -388.61632 0 1750000 -388.61632 -388.61632 0.12454174 0.13485374 0.17873685 0.060034618 -388.61632 0 1750100 -388.61632 -388.61632 -0.010542381 -0.072873544 -0.02497973 0.066226129 -388.61632 0 1750200 -388.61632 -388.61632 0.0098804925 -8.9121421e-05 0.01687525 0.012855349 -388.61632 0 1750300 -388.61632 -388.61632 0.012713107 0.013009499 0.015158772 0.0099710493 -388.61632 0 1750400 -388.61632 -388.61632 -4.0643505e-07 -7.8845945e-08 8.9882626e-07 -2.0392855e-06 -388.61632 0 1750500 -388.61632 -388.61632 9.0264394e-09 4.7945144e-08 -2.8890835e-08 8.0250088e-09 -388.61632 0 1750600 -388.61632 -388.61632 -6.0950807e-08 -5.7413019e-08 -6.6234626e-08 -5.9204778e-08 -388.61632 0 1750646 -388.61632 -388.61632 1.2340012e-09 3.2596528e-09 6.5190914e-10 -2.0955834e-10 -388.61632 0 Loop time of 0.59632 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61369832 -388.616319418 -388.616319418 Force two-norm initial, final = 0.517902 7.54471e-12 Force max component initial, final = 0.382551 3.90924e-12 Final line search alpha, max atom move = 1 3.90924e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49628 | 0.49628 | 0.49628 | 0.0 | 83.22 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 3.17 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 3.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.14 Other | | 0.05978 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1750646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750646 -388.60051 -388.60051 -441.38958 -556.19105 -159.89056 -608.08713 -388.60051 0 1750700 -388.61573 -388.61573 36.438943 14.026467 41.56585 53.724511 -388.61573 0 1750800 -388.6207 -388.6207 -7.4011911 -6.397125 12.725902 -28.532351 -388.6207 0 1750900 -388.62085 -388.62085 1.1522341 1.7103289 -0.53655791 2.2829314 -388.62085 0 1751000 -388.62086 -388.62086 -1.1703422 2.1197945 -3.2671771 -2.3636438 -388.62086 0 1751100 -388.62086 -388.62086 0.43506408 1.1003674 0.54712852 -0.34230372 -388.62086 0 1751200 -388.62086 -388.62086 0.15614101 -0.15734956 0.62526112 0.00051146045 -388.62086 0 1751300 -388.62086 -388.62086 0.24403467 0.098991071 0.22134921 0.41176373 -388.62086 0 1751400 -388.62086 -388.62086 0.29883657 0.41244466 0.33109667 0.15296837 -388.62086 0 1751500 -388.62086 -388.62086 0.13581001 0.14558604 0.13151756 0.13032641 -388.62086 0 1751600 -388.62086 -388.62086 0.048079425 0.1065704 -0.00070022167 0.038368095 -388.62086 0 1751700 -388.62086 -388.62086 0.01598743 0.01579375 0.07871378 -0.04654524 -388.62086 0 1751800 -388.62086 -388.62086 -0.00038161375 -0.0054421673 -0.0037047838 0.0080021099 -388.62086 0 1751900 -388.62086 -388.62086 1.3822891e-05 1.2863633e-05 1.7278605e-05 1.1326434e-05 -388.62086 0 1752000 -388.62086 -388.62086 -1.1894305e-06 -1.3800286e-06 -1.0365832e-06 -1.1516796e-06 -388.62086 0 1752100 -388.62086 -388.62086 -3.4217631e-09 -5.5019984e-09 -7.7141518e-09 2.9508608e-09 -388.62086 0 1752166 -388.62086 -388.62086 -3.8612594e-09 -2.9784219e-09 -3.2555648e-09 -5.3497914e-09 -388.62086 0 Loop time of 0.862377 on 1 procs for 1520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60051007 -388.620860958 -388.620860958 Force two-norm initial, final = 1.01881 9.17918e-12 Force max component initial, final = 0.729148 6.41595e-12 Final line search alpha, max atom move = 1 6.41595e-12 Iterations, force evaluations = 1520 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68625 | 0.68625 | 0.68625 | 0.0 | 79.58 Neigh | 0.060611 | 0.060611 | 0.060611 | 0.0 | 7.03 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 3.57 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.13 Other | | 0.08346 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752166 -388.64468 -388.64468 -370.28218 -347.85812 -108.19328 -654.79515 -388.64468 0 1752200 -388.65508 -388.65508 7.4436515 5.8920175 23.828771 -7.389834 -388.65508 0 1752300 -388.65697 -388.65697 10.736993 2.8202411 14.480988 14.90975 -388.65697 0 1752400 -388.65707 -388.65707 -0.47483957 -1.628223 0.22187067 -0.018166419 -388.65707 0 1752500 -388.65707 -388.65707 0.019563058 0.17290181 -0.025965519 -0.088247118 -388.65707 0 1752600 -388.65707 -388.65707 0.24257451 0.26540301 0.21834915 0.24397138 -388.65707 0 1752700 -388.65707 -388.65707 0.0024865919 0.00078536393 -0.0025081087 0.0091825205 -388.65707 0 1752800 -388.65707 -388.65707 -0.00040437091 -0.0014791985 -0.001530745 0.0017968308 -388.65707 0 1752900 -388.65707 -388.65707 3.0906425e-06 -3.6438566e-06 6.116184e-06 6.7996002e-06 -388.65707 0 1753000 -388.65707 -388.65707 2.289453e-07 5.4532661e-07 -1.6132459e-07 3.0283388e-07 -388.65707 0 1753100 -388.65707 -388.65707 5.2566132e-09 4.862285e-09 5.8679567e-09 5.0395978e-09 -388.65707 0 1753130 -388.65707 -388.65707 5.6019573e-09 7.4725434e-09 4.9154067e-09 4.4179219e-09 -388.65707 0 Loop time of 0.540664 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644684906 -388.657069426 -388.657069426 Force two-norm initial, final = 0.915737 1.35317e-11 Force max component initial, final = 0.783056 8.92543e-12 Final line search alpha, max atom move = 1 8.92543e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43256 | 0.43256 | 0.43256 | 0.0 | 80.00 Neigh | 0.035143 | 0.035143 | 0.035143 | 0.0 | 6.50 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.58 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.05279 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 122.603 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753130 -388.70298 -388.70298 -400.96963 -359.42709 -110.20858 -733.27323 -388.70298 0 1753200 -388.71514 -388.71514 61.775349 18.390753 68.824425 98.11087 -388.71514 0 1753300 -388.71592 -388.71592 1.9988846 5.7851186 1.0324131 -0.82087798 -388.71592 0 1753400 -388.71595 -388.71595 -4.8301482 -4.2033799 -5.013228 -5.2738367 -388.71595 0 1753500 -388.71595 -388.71595 -0.0061821362 0.0054600231 -0.0091892592 -0.014817173 -388.71595 0 1753600 -388.71595 -388.71595 0.0020183984 0.0040291701 0.0010214945 0.0010045305 -388.71595 0 1753700 -388.71595 -388.71595 -3.0181357e-05 -0.00028945568 -0.00070878167 0.00090769328 -388.71595 0 1753800 -388.71595 -388.71595 -1.8976352e-06 -2.7075386e-06 -6.5853477e-06 3.5999809e-06 -388.71595 0 1753900 -388.71595 -388.71595 -4.2920927e-10 2.0364756e-09 -1.1168135e-08 7.844032e-09 -388.71595 0 1753999 -388.71595 -388.71595 -1.0121886e-09 -1.635005e-08 -1.1867077e-08 2.5180561e-08 -388.71595 0 Loop time of 0.492004 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 = -388.702984685 -388.715947535 -388.715947535 Force two-norm initial, final = 1.00978 3.87068e-11 Force max component initial, final = 0.875856 3.00848e-11 Final line search alpha, max atom move = 1 3.00848e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39046 | 0.39046 | 0.39046 | 0.0 | 79.36 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 7.21 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 3.62 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.04755 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753999 -388.78675 -388.78675 -341.45081 -323.84994 -167.48343 -533.01905 -388.78675 0 1754000 -388.78689 -388.78689 65.361047 85.620739 182.67497 -72.21257 -388.78689 0 1754100 -388.79727 -388.79727 -1.6591305 -1.1884855 -2.1874256 -1.6014805 -388.79727 0 1754200 -388.79736 -388.79736 -0.8399123 -0.9892169 -0.70836411 -0.82215587 -388.79736 0 1754300 -388.79737 -388.79737 -0.44495756 -0.52061429 -0.64904239 -0.165216 -388.79737 0 1754400 -388.79737 -388.79737 0.055167643 0.06140879 0.048466088 0.055628049 -388.79737 0 1754500 -388.79737 -388.79737 0.0087408403 0.002671511 0.0052340657 0.018316944 -388.79737 0 1754600 -388.79737 -388.79737 -0.0088807236 -0.014047971 -0.012391028 -0.00020317147 -388.79737 0 1754644 -388.79737 -388.79737 -0.0011334506 -0.0023959527 -0.0040620546 0.0030576555 -388.79737 0 Loop time of 0.368883 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786751739 -388.797367421 -388.797367421 Force two-norm initial, final = 0.805209 1.26986e-05 Force max component initial, final = 0.635899 4.84139e-06 Final line search alpha, max atom move = 1 4.84139e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2944 | 0.2944 | 0.2944 | 0.0 | 79.81 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 6.79 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.57 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03567 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14262 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14262 Ave neighs/atom = 122.948 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 : 1754644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754644 -388.88547 -388.88547 -328.79392 -239.12854 -182.99866 -564.25455 -388.88547 0 1754700 -388.896 -388.896 -71.458289 -11.795219 -125.69172 -76.887929 -388.896 0 1754800 -388.8966 -388.8966 -1.5940336 -6.2298032 -6.0272534 7.4749559 -388.8966 0 1754900 -388.89663 -388.89663 0.29679348 -2.4559956 3.3208292 0.02554684 -388.89663 0 1755000 -388.89663 -388.89663 0.62111413 -0.30780573 -0.0098468381 2.180995 -388.89663 0 1755100 -388.89663 -388.89663 0.010626649 -0.11502571 0.079098232 0.067807429 -388.89663 0 1755200 -388.89663 -388.89663 -0.000614214 -0.0001777955 -0.00023432205 -0.0014305244 -388.89663 0 1755219 -388.89663 -388.89663 -0.0028357177 -0.0037207746 -0.0028206366 -0.0019657417 -388.89663 0 Loop time of 0.347127 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 = -388.88547014 -388.896627299 -388.896627299 Force two-norm initial, final = 0.805621 6.05074e-06 Force max component initial, final = 0.672482 4.4292e-06 Final line search alpha, max atom move = 1 4.4292e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26407 | 0.26407 | 0.26407 | 0.0 | 76.07 Neigh | 0.037495 | 0.037495 | 0.037495 | 0.0 | 10.80 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 3.72 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.12 Other | | 0.03219 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755219 -389.00632 -389.00632 -472.99287 -329.15146 -178.06526 -911.76189 -389.00632 0 1755300 -389.02062 -389.02062 -44.541014 -78.476215 -17.544073 -37.602756 -389.02062 0 1755400 -389.02107 -389.02107 -0.39319696 -0.42977274 -0.3819985 -0.36781966 -389.02107 0 1755500 -389.02107 -389.02107 -1.9000452 -0.48992676 -4.0842746 -1.1259342 -389.02107 0 1755600 -389.02107 -389.02107 0.032200857 0.098631855 -0.12192549 0.11989621 -389.02107 0 1755700 -389.02107 -389.02107 0.046411096 0.0012403097 0.15529295 -0.01729997 -389.02107 0 1755800 -389.02107 -389.02107 0.00073340307 -0.009596168 -0.0020432037 0.013839581 -389.02107 0 1755815 -389.02107 -389.02107 0.032019659 0.018558202 0.045052891 0.032447883 -389.02107 0 Loop time of 0.333368 on 1 procs for 596 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 = -389.006322663 -389.021074342 -389.021074342 Force two-norm initial, final = 1.2152 8.34547e-05 Force max component initial, final = 1.08545 5.35769e-05 Final line search alpha, max atom move = 1 5.35769e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26983 | 0.26983 | 0.26983 | 0.0 | 80.94 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 5.31 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.52 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.03362 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14382 Ave neighs/atom = 123.983 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 : 1755815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755815 -389.14486 -389.14486 -330.04673 -131.11509 -77.932377 -781.09271 -389.14486 0 1755900 -389.15432 -389.15432 -0.32388302 20.280662 -15.18816 -6.0641515 -389.15432 0 1756000 -389.15441 -389.15441 -3.1812628 -3.0775896 0.36915063 -6.8353494 -389.15441 0 1756100 -389.15447 -389.15447 2.7603888 2.9225352 3.1150788 2.2435525 -389.15447 0 1756200 -389.15448 -389.15448 3.2630699 2.9961633 3.7426233 3.050423 -389.15448 0 1756300 -389.15448 -389.15448 0.41971538 0.36096987 -0.10689222 1.0050685 -389.15448 0 1756400 -389.15448 -389.15448 0.43957223 0.78464001 0.044075686 0.49000098 -389.15448 0 1756500 -389.15448 -389.15448 0.20146586 0.3039824 0.23913283 0.061282346 -389.15448 0 1756600 -389.15448 -389.15448 0.58315615 0.63140672 0.48842372 0.62963801 -389.15448 0 1756700 -389.15448 -389.15448 0.033720417 0.077595666 0.027629439 -0.0040638549 -389.15448 0 1756800 -389.15448 -389.15448 -0.00040712246 -3.1631164e-06 -0.0028602188 0.0016420145 -389.15448 0 1756887 -389.15448 -389.15448 3.1581044e-06 -2.2657415e-05 -0.00014210501 0.00017423674 -389.15448 0 Loop time of 0.613412 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144855674 -389.154479968 -389.154479968 Force two-norm initial, final = 0.99435 2.71374e-07 Force max component initial, final = 0.928914 2.07259e-07 Final line search alpha, max atom move = 1 2.07259e-07 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4833 | 0.4833 | 0.4833 | 0.0 | 78.79 Neigh | 0.048055 | 0.048055 | 0.048055 | 0.0 | 7.83 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 3.63 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.05884 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756887 -389.27617 -389.27617 -295.53742 -126.37891 -81.821565 -678.41178 -389.27617 0 1756900 -389.28277 -389.28277 -6.2875696 -0.38021592 3.3636163 -21.846109 -389.28277 0 1757000 -389.28409 -389.28409 0.43865507 7.291536 -4.0923002 -1.8832707 -389.28409 0 1757100 -389.28412 -389.28412 1.6694075 -1.0831145 1.3010013 4.7903356 -389.28412 0 1757200 -389.28412 -389.28412 1.1900993 0.99060404 -0.58055046 3.1602444 -389.28412 0 1757300 -389.28412 -389.28412 2.3685253 2.0645199 2.587307 2.453749 -389.28412 0 1757400 -389.28412 -389.28412 0.26495481 0.31816807 0.13009136 0.346605 -389.28412 0 1757500 -389.28412 -389.28412 -0.044045627 0.1558283 0.14185795 -0.42982313 -389.28412 0 1757554 -389.28412 -389.28412 0.012101545 -0.0038787141 0.0018302103 0.03835314 -389.28412 0 Loop time of 0.366984 on 1 procs for 667 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 = -389.276171193 -389.284124614 -389.284124614 Force two-norm initial, final = 0.87634 7.54604e-05 Force max component initial, final = 0.806312 4.5591e-05 Final line search alpha, max atom move = 1 4.5591e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30326 | 0.30326 | 0.30326 | 0.0 | 82.64 Neigh | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.77 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.03674 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 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 : 1757554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757554 -389.39788 -389.39788 -211.09237 -43.225717 -38.44744 -551.60394 -389.39788 0 1757600 -389.40338 -389.40338 65.858731 76.506111 58.188374 62.881708 -389.40338 0 1757700 -389.40353 -389.40353 3.1164409 2.051332 6.5029847 0.79500596 -389.40353 0 1757800 -389.40353 -389.40353 -0.24121003 -0.35312507 -0.46564031 0.095135279 -389.40353 0 1757900 -389.40353 -389.40353 0.17068481 0.11719149 0.26807143 0.1267915 -389.40353 0 1758000 -389.40353 -389.40353 0.018729358 0.038315025 0.0071635118 0.010709537 -389.40353 0 1758100 -389.40353 -389.40353 -0.00047540523 -0.00068874105 -0.000624996 -0.00011247862 -389.40353 0 1758200 -389.40353 -389.40353 -5.6262927e-05 -7.3938794e-05 -5.0344994e-05 -4.4504993e-05 -389.40353 0 1758300 -389.40353 -389.40353 -4.1962504e-08 2.1567306e-06 -2.9731207e-06 6.9050254e-07 -389.40353 0 1758400 -389.40353 -389.40353 -3.2512308e-09 1.145569e-09 -9.1137845e-09 -1.785477e-09 -389.40353 0 1758472 -389.40353 -389.40353 1.6204002e-09 1.0902844e-09 1.2452462e-09 2.5256699e-09 -389.40353 0 Loop time of 0.514352 on 1 procs for 918 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 = -389.397877255 -389.403530398 -389.403530398 Force two-norm initial, final = 0.70623 5.66888e-12 Force max component initial, final = 0.655254 3.00093e-12 Final line search alpha, max atom move = 1 3.00093e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 80.68 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 5.89 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 3.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05013 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 110 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 : 1758472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758472 -389.49865 -389.49865 -84.640015 83.324068 16.504237 -353.74835 -389.49865 0 1758500 -389.50127 -389.50127 15.064927 31.489569 28.569416 -14.864203 -389.50127 0 1758600 -389.50148 -389.50148 5.5776474 6.5541773 3.0449407 7.1338242 -389.50148 0 1758700 -389.50148 -389.50148 0.043494018 0.089078739 0.0020963783 0.039306935 -389.50148 0 1758800 -389.50148 -389.50148 0.27223572 0.21037129 0.13191022 0.47442567 -389.50148 0 1758900 -389.50148 -389.50148 0.0051355972 0.0043828496 0.0082672795 0.0027566626 -389.50148 0 1759000 -389.50148 -389.50148 0.00014252314 0.00022702485 0.0001439474 5.6597175e-05 -389.50148 0 1759100 -389.50148 -389.50148 1.0105716e-05 -2.2593861e-06 1.5425079e-05 1.7151456e-05 -389.50148 0 1759200 -389.50148 -389.50148 5.7862022e-10 2.2300197e-08 2.7782491e-08 -4.8346827e-08 -389.50148 0 1759294 -389.50148 -389.50148 5.9288603e-09 6.3146831e-09 4.9648293e-09 6.5070685e-09 -389.50148 0 Loop time of 0.466149 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498649559 -389.501483576 -389.501483576 Force two-norm initial, final = 0.470359 1.48989e-11 Force max component initial, final = 0.420065 7.72907e-12 Final line search alpha, max atom move = 1 7.72907e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3714 | 0.3714 | 0.3714 | 0.0 | 79.67 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 6.85 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 3.59 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04538 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759294 -389.56809 -389.56809 -56.85078 89.208202 56.099613 -315.86016 -389.56809 0 1759300 -389.5691 -389.5691 -117.34154 -98.611611 -122.31988 -131.09312 -389.5691 0 1759400 -389.56951 -389.56951 3.6213561 1.2677383 7.0385157 2.5578143 -389.56951 0 1759500 -389.56951 -389.56951 -0.33889071 -0.99504204 0.50049656 -0.52212664 -389.56951 0 1759600 -389.56951 -389.56951 -0.1693137 0.26232903 -0.54519006 -0.22508008 -389.56951 0 1759700 -389.56951 -389.56951 0.5122011 0.51841117 0.71899842 0.29919373 -389.56951 0 1759800 -389.56951 -389.56951 0.0016058528 0.0167646 0.00075216804 -0.012699209 -389.56951 0 1759900 -389.56951 -389.56951 0.00052194245 0.00051998948 0.00055193649 0.00049390137 -389.56951 0 1760000 -389.56951 -389.56951 -7.2051327e-06 -7.2808578e-06 -7.0265943e-06 -7.3079459e-06 -389.56951 0 1760100 -389.56951 -389.56951 3.2329952e-09 5.904981e-08 -1.298704e-07 8.0519578e-08 -389.56951 0 1760200 -389.56951 -389.56951 -6.0845127e-09 6.5564542e-09 -1.1936052e-08 -1.287394e-08 -389.56951 0 1760300 -389.56951 -389.56951 -1.745992e-08 -3.3404096e-08 -3.3021805e-08 1.4046141e-08 -389.56951 0 1760339 -389.56951 -389.56951 1.600222e-09 1.1482615e-09 1.6832784e-09 1.9691262e-09 -389.56951 0 Loop time of 0.558844 on 1 procs for 1045 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 = -389.568093486 -389.569513207 -389.569513207 Force two-norm initial, final = 0.412751 3.74448e-12 Force max component initial, final = 0.37501 2.33856e-12 Final line search alpha, max atom move = 1 2.33856e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46973 | 0.46973 | 0.46973 | 0.0 | 84.05 Neigh | 0.012469 | 0.012469 | 0.012469 | 0.0 | 2.23 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 3.38 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.13 Other | | 0.05689 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 45 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 : 1760339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760339 -389.60405 -389.60405 -26.828266 26.599856 76.245802 -183.33046 -389.60405 0 1760400 -389.60439 -389.60439 -1.463383 -1.2898175 -1.2060782 -1.8942532 -389.60439 0 1760500 -389.6044 -389.6044 0.31929438 0.89139468 -0.054645894 0.12113436 -389.6044 0 1760600 -389.6044 -389.6044 0.75130736 0.35564903 1.1642224 0.73405069 -389.6044 0 1760700 -389.6044 -389.6044 0.030642796 -0.37370339 0.34499029 0.12064148 -389.6044 0 1760800 -389.6044 -389.6044 2.6224919e-05 0.0015594718 -0.00086062533 -0.00062017167 -389.6044 0 1760838 -389.6044 -389.6044 0.0034628854 0.0050764072 0.005359708 -4.7459179e-05 -389.6044 0 Loop time of 0.281104 on 1 procs for 499 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 = -389.604054026 -389.604396291 -389.604396291 Force two-norm initial, final = 0.242515 9.05596e-06 Force max component initial, final = 0.217642 6.36177e-06 Final line search alpha, max atom move = 1 6.36177e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22558 | 0.22558 | 0.22558 | 0.0 | 80.25 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 6.12 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 3.60 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.13 Other | | 0.02779 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14460 ave 14460 max 14460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14460 Ave neighs/atom = 124.655 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 : 1760838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760838 -389.61149 -389.61149 19.903865 -9.715014 81.787007 -12.360399 -389.61149 0 1760900 -389.6115 -389.6115 0.0021850595 0.0062478023 -0.012359821 0.012667197 -389.6115 0 1761000 -389.6115 -389.6115 0.00066253445 -0.0020613968 0.001241228 0.0028077722 -389.6115 0 1761100 -389.6115 -389.6115 0.00030696111 0.00010560061 0.0010994696 -0.00028418693 -389.6115 0 1761141 -389.6115 -389.6115 -0.00039505714 -0.00081473642 0.0004867958 -0.0008572308 -389.6115 0 Loop time of 0.163727 on 1 procs for 303 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 = -389.611487379 -389.611495353 -389.611495353 Force two-norm initial, final = 0.0990818 1.7209e-06 Force max component initial, final = 0.097089 1.01768e-06 Final line search alpha, max atom move = 1 1.01768e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13877 | 0.13877 | 0.13877 | 0.0 | 84.76 Neigh | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.71 Comm | 0.0054483 | 0.0054483 | 0.0054483 | 0.0 | 3.33 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.13 Other | | 0.01808 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761141 -389.59571 -389.59571 63.452322 -33.135677 89.983292 133.50935 -389.59571 0 1761200 -389.59593 -389.59593 -0.771513 -0.89923295 -1.0367054 -0.37860064 -389.59593 0 1761300 -389.59593 -389.59593 0.34619449 0.65313382 0.2216324 0.16381725 -389.59593 0 1761400 -389.59593 -389.59593 -0.002431662 0.037662721 -0.0076547676 -0.03730294 -389.59593 0 1761500 -389.59593 -389.59593 0.0039645393 0.0042924269 0.00372066 0.003880531 -389.59593 0 1761600 -389.59593 -389.59593 4.5888236e-07 -5.6457763e-06 7.3158888e-06 -2.9346539e-07 -389.59593 0 1761686 -389.59593 -389.59593 7.2716883e-09 -6.5883866e-09 1.5998495e-08 1.2404957e-08 -389.59593 0 Loop time of 0.293147 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 = -389.595711252 -389.595934023 -389.595934023 Force two-norm initial, final = 0.201031 2.62641e-11 Force max component initial, final = 0.158492 1.89924e-11 Final line search alpha, max atom move = 1 1.89924e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2429 | 0.2429 | 0.2429 | 0.0 | 82.86 Neigh | 0.0091753 | 0.0091753 | 0.0091753 | 0.0 | 3.13 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 3.50 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.15 Other | | 0.03034 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1761686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761686 -389.56361 -389.56361 75.750131 -80.066256 81.5215 225.79515 -389.56361 0 1761700 -389.56402 -389.56402 -5.9075852 -19.551714 7.5417113 -5.7127531 -389.56402 0 1761800 -389.56412 -389.56412 -0.73594394 1.8448931 -3.7416748 -0.31105018 -389.56412 0 1761900 -389.56412 -389.56412 0.40077214 0.60724221 0.36382767 0.23124653 -389.56412 0 1762000 -389.56412 -389.56412 -0.00087703252 0.016768713 0.019068191 -0.038468002 -389.56412 0 1762100 -389.56412 -389.56412 2.428053e-07 1.7303731e-05 -1.7054866e-05 4.7955134e-07 -389.56412 0 1762200 -389.56412 -389.56412 -2.0055719e-08 -8.5434326e-09 -1.3917073e-07 8.7547005e-08 -389.56412 0 1762289 -389.56412 -389.56412 -1.3149854e-08 -4.7214897e-08 2.446197e-08 -1.6696636e-08 -389.56412 0 Loop time of 0.327393 on 1 procs for 603 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 = -389.563613673 -389.564123001 -389.564123001 Force two-norm initial, final = 0.308793 6.67094e-11 Force max component initial, final = 0.268067 5.60681e-11 Final line search alpha, max atom move = 1 5.60681e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26801 | 0.26801 | 0.26801 | 0.0 | 81.86 Neigh | 0.01444 | 0.01444 | 0.01444 | 0.0 | 4.41 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.13 Other | | 0.03297 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 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 : 1762289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762289 -389.52257 -389.52257 21.292404 -139.96507 27.6777 176.16458 -389.52257 0 1762300 -389.52295 -389.52295 -1.8966096 4.6308472 -8.5894667 -1.7312094 -389.52295 0 1762400 -389.52305 -389.52305 -1.3334332 -2.2582041 -0.71996888 -1.0221268 -389.52305 0 1762500 -389.52305 -389.52305 -0.44171872 -0.040256263 -0.3258003 -0.95909961 -389.52305 0 1762600 -389.52305 -389.52305 -0.0039506375 -0.0061193159 -0.0081900237 0.0024574273 -389.52305 0 1762700 -389.52305 -389.52305 0.00017040963 0.00029311364 0.00020396496 1.4150291e-05 -389.52305 0 1762800 -389.52305 -389.52305 -8.5031004e-07 6.5669787e-05 0.00011854597 -0.00018676669 -389.52305 0 1762900 -389.52305 -389.52305 1.2937292e-05 1.8722573e-05 1.1000564e-05 9.0887402e-06 -389.52305 0 1762903 -389.52305 -389.52305 1.2100554e-05 1.192058e-05 1.3621076e-05 1.0760005e-05 -389.52305 0 Loop time of 0.328683 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522574133 -389.523045668 -389.523045668 Force two-norm initial, final = 0.277904 2.52627e-08 Force max component initial, final = 0.209164 1.61735e-08 Final line search alpha, max atom move = 1 1.61735e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27548 | 0.27548 | 0.27548 | 0.0 | 83.81 Neigh | 0.0079355 | 0.0079355 | 0.0079355 | 0.0 | 2.41 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 3.39 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.13 Other | | 0.03362 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1762903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762903 -389.56133 -389.56133 -67.868552 -1.7680862 22.203689 -224.04126 -389.56133 0 1763000 -389.56195 -389.56195 -1.4856099 -1.4334268 1.301301 -4.324704 -389.56195 0 1763100 -389.56195 -389.56195 -0.095821785 -0.65883334 -0.11614553 0.48751351 -389.56195 0 1763200 -389.56195 -389.56195 -0.21934808 -0.55311151 0.37115757 -0.47609029 -389.56195 0 1763300 -389.56195 -389.56195 -0.91065789 -1.0829327 -0.72816051 -0.92088045 -389.56195 0 1763400 -389.56195 -389.56195 0.0036402423 0.062715285 -0.0077711226 -0.044023435 -389.56195 0 1763500 -389.56195 -389.56195 -9.4324368e-06 0.00045705993 -0.00091218121 0.00042682397 -389.56195 0 1763536 -389.56195 -389.56195 -0.0010174023 -0.0012469418 -0.0015411441 -0.00026412111 -389.56195 0 Loop time of 0.341197 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561325521 -389.561947083 -389.561947083 Force two-norm initial, final = 0.279054 2.45342e-06 Force max component initial, final = 0.266023 1.82952e-06 Final line search alpha, max atom move = 1 1.82952e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28233 | 0.28233 | 0.28233 | 0.0 | 82.75 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 3.50 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 3.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.14 Other | | 0.03462 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1763536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763536 -389.52278 -389.52278 -30.425841 -226.80232 -1.1549387 136.67974 -389.52278 0 1763600 -389.52301 -389.52301 -14.919994 -16.270036 -13.668038 -14.821909 -389.52301 0 1763700 -389.52302 -389.52302 -0.27323357 -0.52855663 -0.43844835 0.14730427 -389.52302 0 1763800 -389.52302 -389.52302 -0.16206239 -0.0043509642 -0.27761178 -0.20422441 -389.52302 0 1763900 -389.52302 -389.52302 -0.0046706293 0.020618186 -0.025926316 -0.0087037574 -389.52302 0 1763923 -389.52302 -389.52302 -0.0011367595 -0.0057276734 0.001399457 0.00091793773 -389.52302 0 Loop time of 0.212205 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522776692 -389.523017651 -389.523017651 Force two-norm initial, final = 0.317066 2.43879e-05 Force max component initial, final = 0.269278 6.80208e-06 Final line search alpha, max atom move = 1 6.80208e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17281 | 0.17281 | 0.17281 | 0.0 | 81.44 Neigh | 0.0096569 | 0.0096569 | 0.0096569 | 0.0 | 4.55 Comm | 0.0083139 | 0.0083139 | 0.0083139 | 0.0 | 3.92 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.14 Other | | 0.02109 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1763923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763923 -389.48412 -389.48412 -56.926924 -209.78211 -36.791963 75.793302 -389.48412 0 1764000 -389.48424 -389.48424 0.055067411 0.27534892 -0.14826636 0.038119676 -389.48424 0 1764100 -389.48424 -389.48424 0.36453657 0.0056534309 0.52909648 0.55885981 -389.48424 0 1764200 -389.48424 -389.48424 0.39704126 0.58440726 0.046777059 0.55993945 -389.48424 0 1764300 -389.48424 -389.48424 -0.1945933 -0.6799021 0.06044013 0.035682072 -389.48424 0 1764400 -389.48424 -389.48424 0.0010212148 0.00083495393 0.0010926286 0.0011360618 -389.48424 0 1764500 -389.48424 -389.48424 1.2322296e-06 -7.0294742e-06 5.2623306e-06 5.4638322e-06 -389.48424 0 1764600 -389.48424 -389.48424 4.1046126e-08 -5.1949967e-07 3.2694055e-07 3.156975e-07 -389.48424 0 1764700 -389.48424 -389.48424 3.3989187e-09 9.3305033e-09 7.0227089e-09 -6.1564561e-09 -389.48424 0 1764800 -389.48424 -389.48424 1.0156597e-09 -2.0646494e-08 1.3849221e-08 9.8442524e-09 -389.48424 0 1764820 -389.48424 -389.48424 2.8701155e-08 2.9085581e-08 2.3174908e-08 3.3842974e-08 -389.48424 0 Loop time of 0.471916 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484119605 -389.484241249 -389.484241249 Force two-norm initial, final = 0.270502 6.20235e-11 Force max component initial, final = 0.249067 4.01717e-11 Final line search alpha, max atom move = 1 4.01717e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 85.01 Neigh | 0.0050638 | 0.0050638 | 0.0050638 | 0.0 | 1.07 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 3.36 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.14 Other | | 0.04904 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1764820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764820 -389.44899 -389.44899 8.5244399 -72.092663 -30.715641 128.38162 -389.44899 0 1764900 -389.44917 -389.44917 -19.588367 -20.533331 -19.507803 -18.723968 -389.44917 0 1765000 -389.44917 -389.44917 -0.40529471 -0.64545626 -0.16132159 -0.40910629 -389.44917 0 1765100 -389.44917 -389.44917 0.4225004 0.33927457 0.47400268 0.45422393 -389.44917 0 1765200 -389.44917 -389.44917 0.0019312325 0.0099722792 -0.0034591614 -0.00071942042 -389.44917 0 1765300 -389.44917 -389.44917 0.0025203418 0.0046605931 0.0020220719 0.00087836041 -389.44917 0 1765400 -389.44917 -389.44917 0.0001267571 0.00025588889 0.00080433042 -0.00067994801 -389.44917 0 1765500 -389.44917 -389.44917 1.146004e-05 7.5644989e-06 -2.9551194e-06 2.9770742e-05 -389.44917 0 1765600 -389.44917 -389.44917 4.8056876e-07 4.1817177e-07 4.5017983e-07 5.7335469e-07 -389.44917 0 1765700 -389.44917 -389.44917 1.7659161e-08 -5.7457076e-08 1.3243604e-07 -2.2001485e-08 -389.44917 0 1765773 -389.44917 -389.44917 -1.2279382e-09 -1.1109703e-09 -1.3149526e-09 -1.2578918e-09 -389.44917 0 Loop time of 0.504139 on 1 procs for 953 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 = -389.448989646 -389.449172583 -389.449172583 Force two-norm initial, final = 0.183302 3.96878e-12 Force max component initial, final = 0.152414 1.56128e-12 Final line search alpha, max atom move = 1 1.56128e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42449 | 0.42449 | 0.42449 | 0.0 | 84.20 Neigh | 0.0097697 | 0.0097697 | 0.0097697 | 0.0 | 1.94 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 3.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.13 Other | | 0.05196 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1765773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765773 -389.42245 -389.42245 106.29784 154.71132 -12.194952 176.37717 -389.42245 0 1765800 -389.42272 -389.42272 -2.46716 2.4248355 -0.59371716 -9.2325984 -389.42272 0 1765900 -389.42275 -389.42275 0.074725901 6.5175381 -5.9059939 -0.38736654 -389.42275 0 1766000 -389.42275 -389.42275 0.14813759 0.23039299 -0.011085479 0.22510528 -389.42275 0 1766100 -389.42275 -389.42275 0.13220292 0.12176763 0.16976133 0.1050798 -389.42275 0 1766137 -389.42275 -389.42275 0.031385067 -0.004787644 0.066022823 0.032920022 -389.42275 0 Loop time of 0.198324 on 1 procs for 364 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 = -389.422452173 -389.42274981 -389.42274981 Force two-norm initial, final = 0.283172 0.000122194 Force max component initial, final = 0.209401 7.841e-05 Final line search alpha, max atom move = 1 7.841e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16251 | 0.16251 | 0.16251 | 0.0 | 81.94 Neigh | 0.0087256 | 0.0087256 | 0.0087256 | 0.0 | 4.40 Comm | 0.0068934 | 0.0068934 | 0.0068934 | 0.0 | 3.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.13 Other | | 0.0199 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 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 : 1766137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766137 -389.40578 -389.40578 64.228314 87.303687 -27.03711 132.41836 -389.40578 0 1766200 -389.4059 -389.4059 -0.04376797 -0.11626284 -0.41205514 0.39701407 -389.4059 0 1766300 -389.40591 -389.40591 0.038083601 0.046184798 0.038338454 0.029727551 -389.40591 0 1766400 -389.40591 -389.40591 0.12231312 -0.030910417 0.3988413 -0.00099152388 -389.40591 0 1766500 -389.40591 -389.40591 0.010709619 0.010442591 0.011038023 0.010648243 -389.40591 0 1766600 -389.40591 -389.40591 3.4350231e-05 0.0048667534 -0.0029526623 -0.0018110404 -389.40591 0 1766602 -389.40591 -389.40591 0.00085791931 0.00084887606 0.00088898554 0.00083589631 -389.40591 0 Loop time of 0.255743 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 = -389.405779211 -389.405905858 -389.405905858 Force two-norm initial, final = 0.192819 2.14801e-06 Force max component initial, final = 0.157235 1.05583e-06 Final line search alpha, max atom move = 1 1.05583e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20924 | 0.20924 | 0.20924 | 0.0 | 81.82 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 4.38 Comm | 0.0089853 | 0.0089853 | 0.0089853 | 0.0 | 3.51 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.13 Other | | 0.02592 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1766602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766602 -389.39272 -389.39272 19.920285 -27.179413 -17.252715 104.19298 -389.39272 0 1766700 -389.39278 -389.39278 -0.22790533 0.00033876401 -0.57302796 -0.11102679 -389.39278 0 1766800 -389.39278 -389.39278 0.025869321 0.068818062 -0.049097726 0.057887628 -389.39278 0 1766900 -389.39278 -389.39278 0.007674338 0.015061977 0.0018877214 0.0060733155 -389.39278 0 1767000 -389.39278 -389.39278 -0.0079309192 -0.013300298 -0.0024921323 -0.0080003271 -389.39278 0 1767100 -389.39278 -389.39278 -1.5238732e-07 -1.7274805e-05 -5.2466687e-06 2.2064311e-05 -389.39278 0 1767200 -389.39278 -389.39278 -9.9307811e-09 4.5739315e-08 2.5108212e-08 -1.0063987e-07 -389.39278 0 1767215 -389.39278 -389.39278 -2.781068e-08 1.3001937e-07 -6.4245987e-08 -1.4920542e-07 -389.39278 0 Loop time of 0.350725 on 1 procs for 613 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 = -389.392720655 -389.39277804 -389.39277804 Force two-norm initial, final = 0.13018 2.48189e-10 Force max component initial, final = 0.123732 1.77168e-10 Final line search alpha, max atom move = 1 1.77168e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29445 | 0.29445 | 0.29445 | 0.0 | 83.95 Neigh | 0.0098982 | 0.0098982 | 0.0098982 | 0.0 | 2.82 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 3.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.14 Other | | 0.0343 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1767215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767215 -389.38155 -389.38155 7.7591239 -70.268788 -1.0743469 94.620507 -389.38155 0 1767300 -389.38159 -389.38159 -1.16977 -2.1769134 -0.30578405 -1.0266125 -389.38159 0 1767400 -389.3816 -389.3816 -0.54831485 0.39370482 -1.0499032 -0.98874619 -389.3816 0 1767500 -389.3816 -389.3816 -0.91993306 -0.28265169 -1.3386625 -1.138485 -389.3816 0 1767600 -389.3816 -389.3816 -0.021519763 0.023362546 -0.14148596 0.053564119 -389.3816 0 1767700 -389.3816 -389.3816 -0.00012057318 -0.00052306656 -0.001067896 0.001229243 -389.3816 0 1767800 -389.3816 -389.3816 -3.7311924e-05 0.00021842455 0.00010910954 -0.00043946986 -389.3816 0 1767900 -389.3816 -389.3816 -4.9497688e-07 -1.692424e-06 -4.0445788e-09 2.1153792e-07 -389.3816 0 1768000 -389.3816 -389.3816 -1.376101e-09 5.4556611e-09 -2.2589002e-08 1.3005038e-08 -389.3816 0 1768100 -389.3816 -389.3816 1.9776771e-09 2.7955239e-10 6.4462228e-09 -7.9274385e-10 -389.3816 0 1768154 -389.3816 -389.3816 -1.4306824e-08 -1.6717213e-08 -1.4563964e-08 -1.1639295e-08 -389.3816 0 Loop time of 0.537198 on 1 procs for 939 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 = -389.381547817 -389.381596378 -389.381596378 Force two-norm initial, final = 0.140429 3.01314e-11 Force max component initial, final = 0.112368 1.9855e-11 Final line search alpha, max atom move = 1 1.9855e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46251 | 0.46251 | 0.46251 | 0.0 | 86.10 Neigh | 0.0052848 | 0.0052848 | 0.0052848 | 0.0 | 0.98 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 3.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.13 Other | | 0.05186 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1768154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768154 -389.3782 -389.3782 -34.819423 -156.03714 -6.1720174 57.750888 -389.3782 0 1768200 -389.37826 -389.37826 -11.401645 -12.499855 -10.574314 -11.130765 -389.37826 0 1768300 -389.37826 -389.37826 0.044523989 -0.33938903 0.41495039 0.058010608 -389.37826 0 1768358 -389.37826 -389.37826 0.00112657 0.0027498186 0.00010135974 0.00052853155 -389.37826 0 Loop time of 0.113406 on 1 procs for 204 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 = -389.378198838 -389.37825883 -389.37825883 Force two-norm initial, final = 0.199024 1.43761e-05 Force max component initial, final = 0.185307 3.33e-06 Final line search alpha, max atom move = 1 3.33e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094202 | 0.094202 | 0.094202 | 0.0 | 83.07 Neigh | 0.0040338 | 0.0040338 | 0.0040338 | 0.0 | 3.56 Comm | 0.0037894 | 0.0037894 | 0.0037894 | 0.0 | 3.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.13 Other | | 0.01121 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1768358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768358 -389.38502 -389.38502 21.00048 -28.878467 5.3349003 86.545007 -389.38502 0 1768400 -389.38508 -389.38508 -1.2663443 6.7919078 -7.5849425 -3.0059982 -389.38508 0 1768500 -389.38508 -389.38508 -0.26684528 0.47623419 -0.051221283 -1.2255487 -389.38508 0 1768600 -389.38508 -389.38508 -0.077739898 -0.099561855 -0.12402283 -0.0096350086 -389.38508 0 1768700 -389.38508 -389.38508 -0.020910824 -0.018283212 -0.013090019 -0.031359243 -389.38508 0 1768800 -389.38508 -389.38508 -2.8288619e-06 -1.3289498e-05 1.2115228e-05 -7.312316e-06 -389.38508 0 1768900 -389.38508 -389.38508 1.9265892e-08 -5.2499834e-07 8.949147e-07 -3.1211869e-07 -389.38508 0 1768988 -389.38508 -389.38508 5.7567756e-09 8.210559e-09 2.6497403e-09 6.4100276e-09 -389.38508 0 Loop time of 0.345391 on 1 procs for 630 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 = -389.3850181 -389.385082261 -389.385082261 Force two-norm initial, final = 0.111464 2.79428e-11 Force max component initial, final = 0.102776 9.75132e-12 Final line search alpha, max atom move = 1 9.75132e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29059 | 0.29059 | 0.29059 | 0.0 | 84.13 Neigh | 0.0082541 | 0.0082541 | 0.0082541 | 0.0 | 2.39 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 3.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.13 Other | | 0.03456 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1768988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768988 -389.39796 -389.39796 101.79125 147.07363 15.279372 143.02076 -389.39796 0 1769000 -389.39804 -389.39804 -16.486776 -14.237618 -17.258288 -17.964421 -389.39804 0 1769100 -389.39808 -389.39808 -0.77220309 -1.3634499 1.2375185 -2.1906779 -389.39808 0 1769200 -389.39808 -389.39808 -0.86737959 -0.070375898 -0.86391895 -1.6678439 -389.39808 0 1769300 -389.39808 -389.39808 -0.46395397 0.3166455 -0.3153521 -1.3931553 -389.39808 0 1769400 -389.39808 -389.39808 -0.044165475 -0.049926015 -0.047657526 -0.034912883 -389.39808 0 1769500 -389.39808 -389.39808 -0.041289962 -0.093648772 0.0018586047 -0.032079719 -389.39808 0 1769600 -389.39808 -389.39808 -0.01409721 -0.015941653 -0.014347678 -0.0120023 -389.39808 0 1769700 -389.39808 -389.39808 0.04621568 0.051176772 0.044594777 0.042875489 -389.39808 0 1769800 -389.39808 -389.39808 -3.7245557e-05 -1.7627014e-05 -0.0002428455 0.00014873584 -389.39808 0 1769900 -389.39808 -389.39808 -1.9000851e-08 -5.9783523e-07 1.0352397e-07 4.373087e-07 -389.39808 0 1769952 -389.39808 -389.39808 -1.390218e-07 -1.4496607e-07 -1.0647944e-07 -1.6561988e-07 -389.39808 0 Loop time of 0.525739 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397960193 -389.398077036 -389.398077036 Force two-norm initial, final = 0.245209 3.18718e-10 Force max component initial, final = 0.174661 1.96692e-10 Final line search alpha, max atom move = 1 1.96692e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44377 | 0.44377 | 0.44377 | 0.0 | 84.41 Neigh | 0.010394 | 0.010394 | 0.010394 | 0.0 | 1.98 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 3.40 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05292 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1769952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769952 -389.41408 -389.41408 147.69077 214.32804 18.21405 210.53021 -389.41408 0 1770000 -389.41432 -389.41432 2.61735 -8.0306083 15.552605 0.33005372 -389.41432 0 1770100 -389.41435 -389.41435 -0.94984426 -1.2888766 -1.3550378 -0.2056184 -389.41435 0 1770200 -389.41435 -389.41435 0.317166 -0.044112422 0.53306026 0.46255017 -389.41435 0 1770300 -389.41435 -389.41435 0.37244958 0.35504764 0.31583092 0.44647019 -389.41435 0 1770400 -389.41435 -389.41435 0.00024811785 -0.00013168717 0.00093271549 -5.6674765e-05 -389.41435 0 1770500 -389.41435 -389.41435 -7.6782312e-05 -7.4403297e-05 -8.6637368e-05 -6.9306271e-05 -389.41435 0 1770600 -389.41435 -389.41435 -6.7729242e-07 1.2991578e-07 -3.524027e-06 1.3622339e-06 -389.41435 0 1770700 -389.41435 -389.41435 -4.379452e-09 -1.1759568e-08 4.1901013e-10 -1.7977986e-09 -389.41435 0 1770725 -389.41435 -389.41435 2.671702e-08 5.0371944e-08 2.4944531e-08 4.8345853e-09 -389.41435 0 Loop time of 0.42241 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 = -389.414075534 -389.414345377 -389.414345377 Force two-norm initial, final = 0.358369 6.941e-11 Force max component initial, final = 0.254566 5.98312e-11 Final line search alpha, max atom move = 1 5.98312e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35812 | 0.35812 | 0.35812 | 0.0 | 84.78 Neigh | 0.0075996 | 0.0075996 | 0.0075996 | 0.0 | 1.80 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 3.28 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.14 Other | | 0.04216 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 1770725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770725 -389.43105 -389.43105 151.85464 157.2924 25.609772 272.66176 -389.43105 0 1770800 -389.4315 -389.4315 -1.888833 -3.9998084 5.8237958 -7.4904863 -389.4315 0 1770900 -389.43154 -389.43154 1.3252189 1.443983 1.2509814 1.2806922 -389.43154 0 1771000 -389.43154 -389.43154 -0.090387897 0.19662829 -0.34867013 -0.11912185 -389.43154 0 1771100 -389.43154 -389.43154 -1.0336221 -0.75886676 -1.0331612 -1.3088384 -389.43154 0 1771200 -389.43154 -389.43154 -0.019108737 -0.049938818 0.0048836993 -0.012271092 -389.43154 0 1771300 -389.43154 -389.43154 -3.8647363e-05 -0.00054958167 0.00037388097 5.9758604e-05 -389.43154 0 1771400 -389.43154 -389.43154 -3.5656732e-05 -5.6664472e-05 -2.2568934e-05 -2.7736789e-05 -389.43154 0 1771500 -389.43154 -389.43154 -7.9304669e-10 -8.1769382e-08 2.237431e-07 -1.4435286e-07 -389.43154 0 1771600 -389.43154 -389.43154 1.8446257e-09 4.6836334e-09 5.0608787e-09 -4.2106351e-09 -389.43154 0 1771613 -389.43154 -389.43154 -1.8562173e-08 -1.9002248e-08 -3.0390895e-08 -6.293375e-09 -389.43154 0 Loop time of 0.500942 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 = -389.431047749 -389.431543339 -389.431543339 Force two-norm initial, final = 0.376546 4.37974e-11 Force max component initial, final = 0.323921 3.61194e-11 Final line search alpha, max atom move = 1 3.61194e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40824 | 0.40824 | 0.40824 | 0.0 | 81.50 Neigh | 0.026276 | 0.026276 | 0.026276 | 0.0 | 5.25 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 3.44 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.13 Other | | 0.04846 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 90 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 : 1771613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771613 -389.44711 -389.44711 120.32454 79.072018 25.013959 256.88765 -389.44711 0 1771700 -389.44769 -389.44769 -1.4696506 1.7467895 -6.8884154 0.73267413 -389.44769 0 1771800 -389.4477 -389.4477 1.7805199 2.1862341 2.4952344 0.66009129 -389.4477 0 1771900 -389.4477 -389.4477 0.53938282 0.76799181 0.56251881 0.28763784 -389.4477 0 1772000 -389.4477 -389.4477 0.19491478 0.22632115 -0.03209234 0.39051553 -389.4477 0 1772100 -389.4477 -389.4477 0.067277139 0.087778734 0.043851374 0.07020131 -389.4477 0 1772200 -389.4477 -389.4477 -0.0015528745 0.055744888 -0.05601798 -0.0043855309 -389.4477 0 1772252 -389.4477 -389.4477 -0.067173892 -0.076070582 -0.062959786 -0.062491307 -389.4477 0 Loop time of 0.369904 on 1 procs for 639 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 = -389.447106685 -389.447702514 -389.447702514 Force two-norm initial, final = 0.322147 0.000144422 Force max component initial, final = 0.305262 9.04211e-05 Final line search alpha, max atom move = 1 9.04211e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29563 | 0.29563 | 0.29563 | 0.0 | 79.92 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 6.73 Comm | 0.01313 | 0.01313 | 0.01313 | 0.0 | 3.55 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03571 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 1772252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772252 -389.45786 -389.45786 -32.492236 -34.104627 5.3181392 -68.690221 -389.45786 0 1772300 -389.45793 -389.45793 -0.65271914 5.9115851 -4.0387293 -3.8310132 -389.45793 0 1772400 -389.45794 -389.45794 -0.0069713982 -0.0041661355 0.0030392988 -0.019787358 -389.45794 0 1772500 -389.45794 -389.45794 -0.33444034 -0.30270374 -0.33790458 -0.36271269 -389.45794 0 1772600 -389.45794 -389.45794 -0.073525815 -0.076763455 -0.10091035 -0.04290364 -389.45794 0 1772700 -389.45794 -389.45794 -0.00015140829 -0.00033091518 -0.00018050266 5.7192991e-05 -389.45794 0 1772800 -389.45794 -389.45794 0.0014282787 0.0013260686 0.0012639185 0.001694849 -389.45794 0 1772900 -389.45794 -389.45794 -1.6042459e-05 0.00015004313 -1.0834923e-05 -0.00018733559 -389.45794 0 1773000 -389.45794 -389.45794 5.0574966e-10 2.8264529e-06 -5.2735819e-06 2.4486462e-06 -389.45794 0 1773100 -389.45794 -389.45794 -4.8786746e-08 -2.6927681e-08 4.8817383e-08 -1.6824994e-07 -389.45794 0 1773200 -389.45794 -389.45794 -1.0773841e-08 -1.5802354e-08 -8.878583e-09 -7.6405868e-09 -389.45794 0 1773300 -389.45794 -389.45794 -8.5688154e-09 -9.9389272e-09 -8.3513468e-09 -7.4161723e-09 -389.45794 0 1773311 -389.45794 -389.45794 2.3785937e-09 -4.2072231e-09 1.3096146e-08 -1.7531415e-09 -389.45794 0 Loop time of 0.576277 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457860329 -389.457935138 -389.457935138 Force two-norm initial, final = 0.0932117 1.70118e-11 Force max component initial, final = 0.0816472 1.55644e-11 Final line search alpha, max atom move = 1 1.55644e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49305 | 0.49305 | 0.49305 | 0.0 | 85.56 Neigh | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 0.83 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.28 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.14 Other | | 0.05859 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 1773311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773311 -389.45711 -389.45711 -15.690186 -20.15618 6.3151878 -33.229565 -389.45711 0 1773400 -389.45712 -389.45712 -1.0346055 -1.1621968 -1.0656562 -0.87596353 -389.45712 0 1773500 -389.45712 -389.45712 -0.19097425 -0.01240468 -0.29851821 -0.26199986 -389.45712 0 1773600 -389.45712 -389.45712 -0.091153954 -0.077144126 -0.11203189 -0.084285843 -389.45712 0 1773700 -389.45712 -389.45712 -0.0023184171 -0.0068246096 -0.0054711004 0.0053404587 -389.45712 0 1773800 -389.45712 -389.45712 0.0035980959 0.00059959859 -0.0011860088 0.011380698 -389.45712 0 1773900 -389.45712 -389.45712 5.5587244e-06 0.00024500906 -0.00073257954 0.00050424666 -389.45712 0 1773978 -389.45712 -389.45712 -1.6837172e-05 -0.00014571977 -0.00011065185 0.00020586011 -389.45712 0 Loop time of 0.362344 on 1 procs for 667 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 = -389.45711321 -389.457123316 -389.457123316 Force two-norm initial, final = 0.0469976 3.30436e-07 Force max component initial, final = 0.0394944 2.44676e-07 Final line search alpha, max atom move = 1 2.44676e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31151 | 0.31151 | 0.31151 | 0.0 | 85.97 Neigh | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.34 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 3.24 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.0373 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 1773978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773978 -389.43931 -389.43931 -178.57627 -141.27865 -25.289065 -369.1611 -389.43931 0 1774000 -389.43992 -389.43992 56.616291 62.335089 94.899568 12.614215 -389.43992 0 1774100 -389.44024 -389.44024 13.959593 25.423561 6.8650426 9.5901745 -389.44024 0 1774200 -389.44026 -389.44026 -0.19247915 -0.12616107 -0.19562241 -0.25565396 -389.44026 0 1774300 -389.44026 -389.44026 0.10342411 0.17398405 0.20061132 -0.064323059 -389.44026 0 1774400 -389.44026 -389.44026 -0.00010409832 -0.0041091466 0.011543272 -0.0077464201 -389.44026 0 1774500 -389.44026 -389.44026 -1.5807094e-05 -4.5414193e-05 4.3967641e-05 -4.597473e-05 -389.44026 0 1774581 -389.44026 -389.44026 -0.00030867921 -0.00034708384 -0.00034053006 -0.00023842373 -389.44026 0 Loop time of 0.356564 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439307156 -389.440256928 -389.440256928 Force two-norm initial, final = 0.472638 6.44374e-07 Force max component initial, final = 0.438745 4.12355e-07 Final line search alpha, max atom move = 1 4.12355e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28127 | 0.28127 | 0.28127 | 0.0 | 78.88 Neigh | 0.029049 | 0.029049 | 0.029049 | 0.0 | 8.15 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.54 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03313 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 102 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 : 1774581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774581 -389.4 -389.4 -93.192591 -127.89073 -25.491692 -126.19535 -389.4 0 1774600 -389.40018 -389.40018 -15.169834 -15.730534 -10.678647 -19.100322 -389.40018 0 1774700 -389.4002 -389.4002 -0.12743508 0.95313572 0.78536042 -2.1208014 -389.4002 0 1774800 -389.4002 -389.4002 0.025930209 0.057255128 -0.032781456 0.053316955 -389.4002 0 1774900 -389.4002 -389.4002 0.00013989029 -0.0017520683 0.0011940803 0.0009776589 -389.4002 0 1775000 -389.4002 -389.4002 1.4767245e-05 1.280332e-05 1.6950459e-05 1.4547955e-05 -389.4002 0 1775100 -389.4002 -389.4002 3.7934413e-08 7.0251619e-08 6.1228032e-08 -1.7676412e-08 -389.4002 0 1775144 -389.4002 -389.4002 -1.1634418e-09 -5.0068065e-10 -3.8369892e-10 -2.6059459e-09 -389.4002 0 Loop time of 0.314159 on 1 procs for 563 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 = -389.400004458 -389.400201248 -389.400201248 Force two-norm initial, final = 0.221188 3.56089e-12 Force max component initial, final = 0.151947 3.09606e-12 Final line search alpha, max atom move = 1 3.09606e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26233 | 0.26233 | 0.26233 | 0.0 | 83.50 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 3.28 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 3.31 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.13 Other | | 0.03065 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1775144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775144 -389.33 -389.33 56.214318 -44.809082 -23.139954 236.59199 -389.33 0 1775200 -389.33162 -389.33162 4.849377 6.6623455 3.3280961 4.5576892 -389.33162 0 1775300 -389.33164 -389.33164 1.9113097 1.4019735 1.9896067 2.342349 -389.33164 0 1775400 -389.33164 -389.33164 0.075739194 -0.20424679 0.23842632 0.19303805 -389.33164 0 1775500 -389.33164 -389.33164 0.73605182 0.64765409 0.74492699 0.81557439 -389.33164 0 1775600 -389.33164 -389.33164 -0.021830203 -0.018271918 -0.02156743 -0.025651261 -389.33164 0 1775700 -389.33164 -389.33164 -2.6652191e-05 0.0003265588 -0.00086063235 0.00045411697 -389.33164 0 1775800 -389.33164 -389.33164 -2.8789472e-06 -2.1513075e-06 -4.4089064e-06 -2.0766277e-06 -389.33164 0 1775900 -389.33164 -389.33164 -1.7391591e-07 -2.9496322e-07 -1.5857872e-07 -6.820581e-08 -389.33164 0 1776000 -389.33164 -389.33164 -2.963738e-09 -6.207408e-09 -3.3288608e-09 6.450549e-10 -389.33164 0 1776087 -389.33164 -389.33164 2.202935e-09 7.398452e-09 -3.6789727e-09 2.8893257e-09 -389.33164 0 Loop time of 0.521062 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33000176 -389.331637246 -389.331637246 Force two-norm initial, final = 0.325059 1.46906e-11 Force max component initial, final = 0.28106 8.79157e-12 Final line search alpha, max atom move = 1 8.79157e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43972 | 0.43972 | 0.43972 | 0.0 | 84.39 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 2.30 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 3.28 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.05147 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 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 : 1776087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776087 -389.23477 -389.23477 200.95945 59.75304 14.741383 528.38392 -389.23477 0 1776100 -389.2386 -389.2386 -25.664468 -12.49765 0.053495016 -64.54925 -389.2386 0 1776200 -389.23928 -389.23928 0.7157535 3.7718688 -1.5240106 -0.10059762 -389.23928 0 1776300 -389.23931 -389.23931 0.39767712 0.0074165658 0.59092643 0.59468837 -389.23931 0 1776400 -389.23931 -389.23931 0.22847632 -0.030944976 0.34310709 0.37326685 -389.23931 0 1776500 -389.23931 -389.23931 -0.0043816652 -0.0052913483 -0.0051420278 -0.0027116195 -389.23931 0 1776600 -389.23931 -389.23931 0.00057676902 -0.0036115671 0.010980663 -0.0056387889 -389.23931 0 1776700 -389.23931 -389.23931 -0.0016959196 0.0041478188 -0.0075463405 -0.0016892372 -389.23931 0 1776800 -389.23931 -389.23931 1.0770687e-06 2.2105388e-06 1.7254261e-06 -7.0475882e-07 -389.23931 0 1776900 -389.23931 -389.23931 -1.8510961e-07 -5.098818e-07 2.6520169e-08 -7.1967201e-08 -389.23931 0 1776979 -389.23931 -389.23931 -3.5328819e-08 -3.2950796e-08 -4.8711887e-08 -2.4323773e-08 -389.23931 0 Loop time of 0.50823 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234774541 -389.239305506 -389.239305506 Force two-norm initial, final = 0.676459 7.91491e-11 Force max component initial, final = 0.627759 5.78885e-11 Final line search alpha, max atom move = 1 5.78885e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4153 | 0.4153 | 0.4153 | 0.0 | 81.71 Neigh | 0.026096 | 0.026096 | 0.026096 | 0.0 | 5.13 Comm | 0.017196 | 0.017196 | 0.017196 | 0.0 | 3.38 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.13 Other | | 0.04886 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 91 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 : 1776979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776979 -389.12606 -389.12606 331.95881 180.93167 73.17081 741.77395 -389.12606 0 1777000 -389.13308 -389.13308 23.482423 54.026645 20.391266 -3.9706442 -389.13308 0 1777100 -389.13376 -389.13376 -1.8544958 -5.0690525 -11.029697 10.535263 -389.13376 0 1777200 -389.13379 -389.13379 -0.87610854 -1.7560749 0.19370151 -1.0659522 -389.13379 0 1777300 -389.13379 -389.13379 -0.9495628 -1.0265592 -1.6244623 -0.19766686 -389.13379 0 1777400 -389.13379 -389.13379 0.16987614 0.21525663 0.1639204 0.13045138 -389.13379 0 1777500 -389.13379 -389.13379 0.0609862 0.10926363 0.019276289 0.054418681 -389.13379 0 1777600 -389.13379 -389.13379 0.030759149 0.0043586966 0.072821004 0.015097746 -389.13379 0 1777669 -389.13379 -389.13379 -0.005746322 -0.0080293724 -0.0015062164 -0.0077033771 -389.13379 0 Loop time of 0.40283 on 1 procs for 690 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 = -389.126063289 -389.133792394 -389.133792394 Force two-norm initial, final = 0.960806 2.89242e-05 Force max component initial, final = 0.881566 9.54978e-06 Final line search alpha, max atom move = 1 9.54978e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32213 | 0.32213 | 0.32213 | 0.0 | 79.97 Neigh | 0.02805 | 0.02805 | 0.02805 | 0.0 | 6.96 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 3.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03795 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14340 ave 14340 max 14340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14340 Ave neighs/atom = 123.621 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777669 -389.01572 -389.01572 369.8348 223.31446 87.635812 798.55412 -389.01572 0 1777700 -389.02333 -389.02333 -17.700969 -69.400015 119.15024 -102.85313 -389.02333 0 1777800 -389.02367 -389.02367 7.1388802 -0.39763 5.8690785 15.945192 -389.02367 0 1777900 -389.0237 -389.0237 -0.86728287 -1.7202383 -1.2591076 0.37749731 -389.0237 0 1778000 -389.0237 -389.0237 -0.94165321 -1.1626025 0.083784447 -1.7461416 -389.0237 0 1778100 -389.0237 -389.0237 0.14725003 0.09303136 0.16805028 0.18066847 -389.0237 0 1778200 -389.0237 -389.0237 0.1671145 0.15965949 0.14483589 0.19684812 -389.0237 0 1778300 -389.0237 -389.0237 0.063582832 0.19376487 -0.0030494383 3.3065427e-05 -389.0237 0 1778400 -389.0237 -389.0237 0.002137223 0.019866415 0.001602151 -0.015056896 -389.0237 0 1778475 -389.0237 -389.0237 -0.0044123443 -0.0035228168 -0.0037737428 -0.0059404734 -389.0237 0 Loop time of 0.467401 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015720624 -389.02369987 -389.02369987 Force two-norm initial, final = 1.04298 1.30585e-05 Force max component initial, final = 0.949579 7.06381e-06 Final line search alpha, max atom move = 1 7.06381e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 80.28 Neigh | 0.030199 | 0.030199 | 0.030199 | 0.0 | 6.46 Comm | 0.01647 | 0.01647 | 0.01647 | 0.0 | 3.52 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.13 Other | | 0.0448 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778475 -388.903 -388.903 424.40156 291.96223 118.74312 862.49934 -388.903 0 1778500 -388.9119 -388.9119 -110.7656 -134.71585 -101.30897 -96.271987 -388.9119 0 1778600 -388.91252 -388.91252 6.0722209 5.4025954 6.4991023 6.3149651 -388.91252 0 1778700 -388.91253 -388.91253 -0.16475933 -0.37257767 -0.14692787 0.025227534 -388.91253 0 1778800 -388.91253 -388.91253 -0.033174388 -0.04843648 -0.055576822 0.0044901374 -388.91253 0 1778880 -388.91253 -388.91253 -0.00031104255 -0.0015676079 -0.00032656467 0.00096104497 -388.91253 0 Loop time of 0.241895 on 1 procs for 405 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 = -388.903002841 -388.91252783 -388.91252783 Force two-norm initial, final = 1.14455 9.09885e-06 Force max component initial, final = 1.02612 2.0624e-06 Final line search alpha, max atom move = 1 2.0624e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18899 | 0.18899 | 0.18899 | 0.0 | 78.13 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 8.78 Comm | 0.00877 | 0.00877 | 0.00877 | 0.0 | 3.63 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.11 Other | | 0.02257 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1778880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778880 -388.79851 -388.79851 452.38083 318.35263 142.11717 896.67267 -388.79851 0 1778900 -388.80825 -388.80825 -218.61445 -336.20376 -73.602536 -246.03705 -388.80825 0 1779000 -388.80922 -388.80922 -0.64338808 -3.0730347 -3.3120802 4.4549507 -388.80922 0 1779100 -388.80927 -388.80927 -2.5614925 -2.8782501 -0.54322402 -4.2630033 -388.80927 0 1779200 -388.80928 -388.80928 0.45545644 0.42878264 0.91590053 0.021686165 -388.80928 0 1779300 -388.80928 -388.80928 -0.010708301 0.013746054 0.0022432853 -0.048114243 -388.80928 0 1779400 -388.80928 -388.80928 -0.065043006 -0.061520539 -0.042329834 -0.091278645 -388.80928 0 1779500 -388.80928 -388.80928 0.0098047938 0.011292822 -0.01183898 0.029960539 -388.80928 0 1779600 -388.80928 -388.80928 -0.0060585903 -0.013721498 -0.024965036 0.020510763 -388.80928 0 1779605 -388.80928 -388.80928 0.039146901 0.057347651 0.043262952 0.016830101 -388.80928 0 Loop time of 0.423688 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.798514603 -388.809275531 -388.809275531 Force two-norm initial, final = 1.19465 8.86514e-05 Force max component initial, final = 1.06745 6.83241e-05 Final line search alpha, max atom move = 1 6.83241e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3384 | 0.3384 | 0.3384 | 0.0 | 79.87 Neigh | 0.029151 | 0.029151 | 0.029151 | 0.0 | 6.88 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 3.56 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04046 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1779605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779605 -388.70744 -388.70744 467.21329 351.62213 171.12842 878.88931 -388.70744 0 1779700 -388.71973 -388.71973 18.20942 17.905781 20.369052 16.353428 -388.71973 0 1779800 -388.71998 -388.71998 -5.7766281 -9.5076722 -7.2107271 -0.61148501 -388.71998 0 1779900 -388.71998 -388.71998 -0.97926268 -0.54529695 -1.4476864 -0.94480467 -388.71998 0 1780000 -388.71998 -388.71998 -0.0095276438 0.080114444 -0.212113 0.10341563 -388.71998 0 1780100 -388.71998 -388.71998 -1.4439307e-05 0.00083315318 -0.0013251483 0.00044867717 -388.71998 0 1780103 -388.71998 -388.71998 -0.00034979192 0.0079373167 -0.00088564638 -0.0081010461 -388.71998 0 Loop time of 0.285536 on 1 procs for 498 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 = -388.707440669 -388.719981842 -388.719981842 Force two-norm initial, final = 1.19068 1.65096e-05 Force max component initial, final = 1.04706 9.65118e-06 Final line search alpha, max atom move = 1 9.65118e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22793 | 0.22793 | 0.22793 | 0.0 | 79.83 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 6.94 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 3.52 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.12 Other | | 0.02733 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1780103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780103 -388.64138 -388.64138 452.49716 396.93523 212.4354 748.12087 -388.64138 0 1780200 -388.65622 -388.65622 10.362467 16.37514 15.195453 -0.48319332 -388.65622 0 1780300 -388.65666 -388.65666 -4.4893926 -7.6325029 8.1715879 -14.007263 -388.65666 0 1780400 -388.6567 -388.6567 -0.76424116 0.29082118 -1.5400679 -1.0434768 -388.6567 0 1780500 -388.6567 -388.6567 -0.024986916 -0.049886513 -0.027917466 0.0028432315 -388.6567 0 1780600 -388.6567 -388.6567 0.0052265097 0.0025972159 0.0048989481 0.0081833652 -388.6567 0 1780700 -388.6567 -388.6567 0.00035074726 -0.0045950976 0.0017455295 0.0039018099 -388.6567 0 1780800 -388.6567 -388.6567 7.2076102e-06 9.7220211e-05 -0.00052731833 0.00045172094 -388.6567 0 1780900 -388.6567 -388.6567 3.4556707e-08 -1.1507012e-07 -1.0688378e-08 2.2942863e-07 -388.6567 0 1781000 -388.6567 -388.6567 8.2214243e-09 8.0191537e-09 2.1868806e-08 -5.2236866e-09 -388.6567 0 1781087 -388.6567 -388.6567 -2.9887105e-09 -6.89277e-09 7.8107393e-09 -9.8841008e-09 -388.6567 0 Loop time of 0.590642 on 1 procs for 984 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641384618 -388.656702357 -388.656702357 Force two-norm initial, final = 1.07838 2.32263e-11 Force max component initial, final = 0.892158 1.17839e-11 Final line search alpha, max atom move = 1 1.17839e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 76.42 Neigh | 0.062114 | 0.062114 | 0.062114 | 0.0 | 10.52 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.68 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05457 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 219 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781087 -388.60929 -388.60929 291.03887 340.31844 95.954825 436.84334 -388.60929 0 1781100 -388.61488 -388.61488 61.473365 57.161569 106.70976 20.548763 -388.61488 0 1781200 -388.62073 -388.62073 41.959113 44.328361 -14.527383 96.076359 -388.62073 0 1781300 -388.62128 -388.62128 -1.5081956 -13.277414 4.93725 3.8155766 -388.62128 0 1781400 -388.62128 -388.62128 -0.78676873 -1.0686971 -0.32712023 -0.96448885 -388.62128 0 1781500 -388.62128 -388.62128 -0.1025161 -0.18271353 -0.05296556 -0.071869229 -388.62128 0 1781600 -388.62128 -388.62128 -0.0033794127 -0.00085455638 -0.0023135943 -0.0069700875 -388.62128 0 1781700 -388.62128 -388.62128 -0.0027014294 -0.00030951866 -0.0099511972 0.0021564276 -388.62128 0 1781800 -388.62128 -388.62128 0.0022213439 0.0034751367 0.0062743001 -0.003085405 -388.62128 0 1781900 -388.62128 -388.62128 0.00027415763 0.00023773494 3.1367779e-05 0.00055337018 -388.62128 0 1781983 -388.62128 -388.62128 -1.1240546e-06 -1.068038e-06 -1.2393418e-06 -1.0647839e-06 -388.62128 0 Loop time of 0.534168 on 1 procs for 896 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 = -388.609286445 -388.621283223 -388.621283223 Force two-norm initial, final = 0.700339 2.43173e-09 Force max component initial, final = 0.521735 1.48274e-09 Final line search alpha, max atom move = 1 1.48274e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41432 | 0.41432 | 0.41432 | 0.0 | 77.56 Neigh | 0.050587 | 0.050587 | 0.050587 | 0.0 | 9.47 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 3.62 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04923 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14182 Ave neighs/atom = 122.259 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781983 -388.59865 -388.59865 351.8118 409.89338 118.68843 526.85358 -388.59865 0 1782000 -388.60567 -388.60567 22.058077 21.532962 2.7600383 41.88123 -388.60567 0 1782100 -388.61601 -388.61601 4.1252576 4.7754425 1.4799622 6.1203679 -388.61601 0 1782200 -388.61743 -388.61743 -0.58190744 -11.955119 10.480035 -0.27063846 -388.61743 0 1782300 -388.61746 -388.61746 -0.38347639 2.8415157 -0.11378096 -3.8781639 -388.61746 0 1782400 -388.61747 -388.61747 0.0074741746 -0.034229803 -0.052452732 0.10910506 -388.61747 0 1782500 -388.61747 -388.61747 0.00037654075 -0.11604796 0.17913536 -0.061957777 -388.61747 0 1782545 -388.61747 -388.61747 0.013053693 0.015756745 0.012408307 0.010996028 -388.61747 0 Loop time of 0.356938 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 = -388.598647438 -388.617471164 -388.617471164 Force two-norm initial, final = 0.830542 3.24792e-05 Force max component initial, final = 0.630154 1.88907e-05 Final line search alpha, max atom move = 1 1.88907e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25958 | 0.25958 | 0.25958 | 0.0 | 72.73 Neigh | 0.051972 | 0.051972 | 0.051972 | 0.0 | 14.56 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.11 Other | | 0.03118 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782545 -388.63638 -388.63638 324.74474 395.62503 146.70009 431.90909 -388.63638 0 1782600 -388.63979 -388.63979 7.2699831 12.636739 -12.000258 21.173469 -388.63979 0 1782700 -388.64032 -388.64032 0.53458276 1.4650584 1.193984 -1.0552941 -388.64032 0 1782800 -388.64033 -388.64033 -0.31919221 -1.3622144 2.3156066 -1.9109689 -388.64033 0 1782900 -388.64033 -388.64033 -0.031019322 -0.052749628 -0.020703672 -0.019604665 -388.64033 0 1783000 -388.64033 -388.64033 0.00083591985 -0.020246428 0.0058263127 0.016927875 -388.64033 0 1783076 -388.64033 -388.64033 0.0052237058 0.0051787375 0.0052421922 0.0052501876 -388.64033 0 Loop time of 0.314325 on 1 procs for 531 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 = -388.636381688 -388.640331642 -388.640331642 Force two-norm initial, final = 0.734227 1.09159e-05 Force max component initial, final = 0.517954 6.29772e-06 Final line search alpha, max atom move = 1 6.29772e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24376 | 0.24376 | 0.24376 | 0.0 | 77.55 Neigh | 0.029495 | 0.029495 | 0.029495 | 0.0 | 9.38 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 3.63 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.12 Other | | 0.02922 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783076 -388.65679 -388.65679 146.7761 172.25595 48.81564 219.2567 -388.65679 0 1783100 -388.65747 -388.65747 -5.9151555 -3.3829545 -6.7914226 -7.5710896 -388.65747 0 1783200 -388.65769 -388.65769 -7.6553861 -16.576681 -4.0991449 -2.2903327 -388.65769 0 1783300 -388.65769 -388.65769 -0.29145884 -0.26420198 -0.33403054 -0.27614401 -388.65769 0 1783400 -388.65769 -388.65769 -0.080614939 -0.097023943 -0.051088527 -0.093732345 -388.65769 0 1783500 -388.65769 -388.65769 -0.0010072026 0.0063151162 -0.0070667122 -0.0022700117 -388.65769 0 1783600 -388.65769 -388.65769 -6.8134139e-05 -0.00023023194 0.00028519022 -0.0002593607 -388.65769 0 1783700 -388.65769 -388.65769 -5.533857e-07 -1.0996739e-06 -1.2480688e-06 6.8758559e-07 -388.65769 0 1783727 -388.65769 -388.65769 5.2674771e-08 -4.9155007e-07 2.8640931e-07 3.6316507e-07 -388.65769 0 Loop time of 0.368145 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656789323 -388.657692384 -388.657692384 Force two-norm initial, final = 0.344918 8.58631e-10 Force max component initial, final = 0.263148 5.90085e-10 Final line search alpha, max atom move = 1 5.90085e-10 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29881 | 0.29881 | 0.29881 | 0.0 | 81.17 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 5.37 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 3.51 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.12 Other | | 0.03612 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1783727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783727 -388.66492 -388.66492 63.108769 75.038366 21.437622 92.85032 -388.66492 0 1783800 -388.66506 -388.66506 7.2029581 5.3854661 8.9350986 7.2883097 -388.66506 0 1783900 -388.66507 -388.66507 0.41499901 0.075188617 0.46074885 0.70905955 -388.66507 0 1784000 -388.66507 -388.66507 0.21880761 -0.095640593 0.34188641 0.41017702 -388.66507 0 1784100 -388.66507 -388.66507 0.12241283 -0.0045420539 0.21975894 0.15202162 -388.66507 0 1784200 -388.66507 -388.66507 0.15187876 0.28304329 0.02468962 0.14790338 -388.66507 0 1784300 -388.66507 -388.66507 0.14754489 0.070314106 0.24007131 0.13224925 -388.66507 0 1784400 -388.66507 -388.66507 0.041765041 0.11625564 -0.022333449 0.031372933 -388.66507 0 1784500 -388.66507 -388.66507 -0.0012183055 -0.015089153 0.00082885934 0.010605377 -388.66507 0 1784600 -388.66507 -388.66507 2.320051e-05 0.00075196398 -0.00015421848 -0.00052814397 -388.66507 0 1784613 -388.66507 -388.66507 1.6450378e-05 7.6454939e-05 -0.00018443789 0.00015733409 -388.66507 0 Loop time of 0.485041 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664916489 -388.665067656 -388.665067656 Force two-norm initial, final = 0.14774 3.40283e-07 Force max component initial, final = 0.111478 2.21476e-07 Final line search alpha, max atom move = 1 2.21476e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40946 | 0.40946 | 0.40946 | 0.0 | 84.42 Neigh | 0.0088515 | 0.0088515 | 0.0088515 | 0.0 | 1.82 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 3.36 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.04968 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1784613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784613 -388.66044 -388.66044 -38.782881 -46.492571 -13.152744 -56.703329 -388.66044 0 1784700 -388.6605 -388.6605 -0.82572841 -0.84933844 -0.30073209 -1.3271147 -388.6605 0 1784800 -388.6605 -388.6605 -0.4083199 0.085014537 -0.58960041 -0.72037381 -388.6605 0 1784900 -388.6605 -388.6605 -0.12811497 -0.091417117 -0.21893803 -0.073989769 -388.6605 0 1785000 -388.6605 -388.6605 -0.063769671 -0.053306389 -0.077899581 -0.060103042 -388.6605 0 1785100 -388.6605 -388.6605 -2.597389e-05 5.3319491e-06 0.00013387305 -0.00021712667 -388.6605 0 1785200 -388.6605 -388.6605 -2.598523e-06 4.0127946e-05 -6.2761611e-05 1.4838096e-05 -388.6605 0 1785300 -388.6605 -388.6605 -7.2956065e-08 -1.210744e-06 -3.5824784e-07 1.3501236e-06 -388.6605 0 1785400 -388.6605 -388.6605 1.7595463e-08 1.8103165e-08 1.4868381e-08 1.9814842e-08 -388.6605 0 1785404 -388.6605 -388.6605 1.3009367e-09 3.5773187e-09 5.0584367e-09 -4.7329453e-09 -388.6605 0 Loop time of 0.418299 on 1 procs for 791 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 = -388.660437797 -388.660495578 -388.660495578 Force two-norm initial, final = 0.0907289 1.12584e-11 Force max component initial, final = 0.0680891 6.07351e-12 Final line search alpha, max atom move = 1 6.07351e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3561 | 0.3561 | 0.3561 | 0.0 | 85.13 Neigh | 0.0035703 | 0.0035703 | 0.0035703 | 0.0 | 0.85 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.14 Other | | 0.04384 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785404 -388.64463 -388.64463 -121.36652 -146.33855 -40.008192 -177.75282 -388.64463 0 1785500 -388.64524 -388.64524 1.9688203 3.2829335 3.5336838 -0.91015636 -388.64524 0 1785600 -388.64524 -388.64524 -1.04985 -0.55248645 -1.7388994 -0.85816417 -388.64524 0 1785700 -388.64524 -388.64524 -0.52764229 -0.23558468 -0.23056411 -1.1167781 -388.64524 0 1785800 -388.64524 -388.64524 -0.14013103 -0.38808249 0.13408005 -0.16639064 -388.64524 0 1785900 -388.64524 -388.64524 -0.01121797 -0.0063109938 0.00040754045 -0.027750457 -388.64524 0 1786000 -388.64524 -388.64524 -0.015164558 -0.0056974472 -0.03156282 -0.0082334056 -388.64524 0 1786100 -388.64524 -388.64524 -0.065852237 -0.059213007 -0.083097025 -0.055246679 -388.64524 0 1786200 -388.64524 -388.64524 -0.0086259465 -0.0093990363 -0.0098567228 -0.0066220804 -388.64524 0 1786300 -388.64524 -388.64524 -2.325893e-06 2.1152569e-05 6.1742305e-06 -3.4304479e-05 -388.64524 0 1786309 -388.64524 -388.64524 5.0133801e-06 3.9191967e-06 1.0578604e-05 5.4233979e-07 -388.64524 0 Loop time of 0.490101 on 1 procs for 905 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 = -388.644628044 -388.645243335 -388.645243335 Force two-norm initial, final = 0.284586 2.09047e-08 Force max component initial, final = 0.213425 1.26971e-08 Final line search alpha, max atom move = 1 1.26971e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40975 | 0.40975 | 0.40975 | 0.0 | 83.60 Neigh | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.69 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 3.40 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.14 Other | | 0.04971 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786309 -388.62093 -388.62093 -190.25414 -225.47667 -62.196691 -283.08905 -388.62093 0 1786400 -388.62265 -388.62265 11.026262 16.194813 11.699701 5.1842721 -388.62265 0 1786500 -388.62269 -388.62269 -1.0141992 -0.2821241 -3.0849908 0.32451745 -388.62269 0 1786600 -388.6227 -388.6227 -0.57335594 0.85597852 -0.23905093 -2.3369954 -388.6227 0 1786700 -388.6227 -388.6227 0.039079495 0.19921901 0.030505102 -0.11248563 -388.6227 0 1786800 -388.6227 -388.6227 0.00018916495 0.01191618 -0.0058480891 -0.0055005965 -388.6227 0 1786900 -388.6227 -388.6227 3.6261735e-06 -5.0769256e-06 1.4057595e-05 1.8978509e-06 -388.6227 0 1787000 -388.6227 -388.6227 2.6899546e-07 2.9178735e-07 6.0478304e-06 -5.5326314e-06 -388.6227 0 1787100 -388.6227 -388.6227 -9.6564044e-08 -1.5008651e-07 -7.6672455e-08 -6.2933171e-08 -388.6227 0 1787197 -388.6227 -388.6227 -1.7886061e-09 -1.3964441e-09 -1.848138e-09 -2.1212363e-09 -388.6227 0 Loop time of 0.498724 on 1 procs for 888 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620925143 -388.622701375 -388.622701375 Force two-norm initial, final = 0.447409 5.04667e-12 Force max component initial, final = 0.339795 2.5458e-12 Final line search alpha, max atom move = 1 2.5458e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40181 | 0.40181 | 0.40181 | 0.0 | 80.57 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 6.03 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 3.53 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.04848 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787197 -388.5996 -388.5996 -432.00456 -566.32961 -187.91837 -541.76568 -388.5996 0 1787200 -388.59992 -388.59992 183.96876 257.46609 55.989178 238.45102 -388.59992 0 1787300 -388.61242 -388.61242 -25.182592 71.454899 -80.691132 -66.311543 -388.61242 0 1787400 -388.61467 -388.61467 -3.6107695 -6.3730501 -3.3777269 -1.0815315 -388.61467 0 1787500 -388.61485 -388.61485 14.952287 13.133446 12.69161 19.031803 -388.61485 0 1787600 -388.61486 -388.61486 0.32399641 0.2457052 0.53313562 0.19314841 -388.61486 0 1787700 -388.61486 -388.61486 -0.39249459 -0.4604653 -0.52846845 -0.18855002 -388.61486 0 1787800 -388.61486 -388.61486 -0.03168721 -0.06796601 -0.23265148 0.20555587 -388.61486 0 1787900 -388.61486 -388.61486 -0.0082970792 0.041237269 -0.0059430242 -0.060185483 -388.61486 0 1788000 -388.61486 -388.61486 3.0462739e-05 -0.00015011236 0.00018082039 6.0680188e-05 -388.61486 0 1788100 -388.61486 -388.61486 -1.4167423e-07 -1.8289581e-06 -7.0006442e-07 2.1039999e-06 -388.61486 0 1788200 -388.61486 -388.61486 -1.2663688e-07 -1.5757835e-07 -9.0452196e-08 -1.3188011e-07 -388.61486 0 1788300 -388.61486 -388.61486 3.2212266e-08 5.0209762e-08 1.7981113e-08 2.8445922e-08 -388.61486 0 1788400 -388.61486 -388.61486 -2.6934607e-08 -1.0032147e-08 1.7082975e-08 -8.7854651e-08 -388.61486 0 1788411 -388.61486 -388.61486 2.5533301e-08 3.5356625e-08 7.4101826e-08 -3.2858547e-08 -388.61486 0 Loop time of 0.703359 on 1 procs for 1214 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599596835 -388.614859715 -388.614859715 Force two-norm initial, final = 0.978609 1.06545e-10 Force max component initial, final = 0.679392 8.86242e-11 Final line search alpha, max atom move = 1 8.86242e-11 Iterations, force evaluations = 1214 2427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55284 | 0.55284 | 0.55284 | 0.0 | 78.60 Neigh | 0.057574 | 0.057574 | 0.057574 | 0.0 | 8.19 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 3.60 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.12 Other | | 0.06662 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 204 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788411 -388.63264 -388.63264 -400.88544 -381.35343 -134.10098 -687.20192 -388.63264 0 1788500 -388.64728 -388.64728 25.748504 64.587748 25.665841 -13.008078 -388.64728 0 1788600 -388.64811 -388.64811 1.0331271 2.2740119 -0.15523667 0.9806062 -388.64811 0 1788700 -388.64812 -388.64812 1.6314277 1.584927 1.6247747 1.6845814 -388.64812 0 1788800 -388.64812 -388.64812 0.2034851 0.052252147 0.22527738 0.33292577 -388.64812 0 1788900 -388.64812 -388.64812 0.049668376 0.07662349 0.049561795 0.022819842 -388.64812 0 1789000 -388.64812 -388.64812 0.026404444 0.027265578 0.019172822 0.032774931 -388.64812 0 1789100 -388.64812 -388.64812 0.014082658 0.0034829076 0.033702583 0.0050624842 -388.64812 0 1789200 -388.64812 -388.64812 -3.8669691e-05 -5.0848021e-05 -2.2777202e-08 -6.5138276e-05 -388.64812 0 1789300 -388.64812 -388.64812 -1.463769e-06 -1.9534942e-06 -1.1219781e-06 -1.3158347e-06 -388.64812 0 1789400 -388.64812 -388.64812 -1.6946812e-08 -2.4095693e-08 -1.0861945e-08 -1.5882796e-08 -388.64812 0 1789431 -388.64812 -388.64812 3.5483012e-08 6.7923653e-08 2.2525408e-08 1.5999975e-08 -388.64812 0 Loop time of 0.578809 on 1 procs for 1020 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 = -388.63264159 -388.648119571 -388.648119571 Force two-norm initial, final = 0.97347 8.81712e-11 Force max component initial, final = 0.822082 8.11352e-11 Final line search alpha, max atom move = 1 8.11352e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45752 | 0.45752 | 0.45752 | 0.0 | 79.05 Neigh | 0.043735 | 0.043735 | 0.043735 | 0.0 | 7.56 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.61 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.05584 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 122.603 Neighbor list builds = 156 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789431 -388.69204 -388.69204 -415.13278 -379.37793 -116.92599 -749.09442 -388.69204 0 1789500 -388.70424 -388.70424 7.6360031 -0.046959342 5.604323 17.350646 -388.70424 0 1789600 -388.70517 -388.70517 15.725454 25.410588 11.956883 9.8088913 -388.70517 0 1789700 -388.70519 -388.70519 2.0957968 1.7033159 0.56564017 4.0184343 -388.70519 0 1789800 -388.70519 -388.70519 -0.22459111 -0.85585469 0.73489247 -0.55281111 -388.70519 0 1789900 -388.70519 -388.70519 0.02359685 0.088506571 0.13030178 -0.1480178 -388.70519 0 1790000 -388.70519 -388.70519 -4.4298753e-06 0.00025293389 0.00066267984 -0.00092890336 -388.70519 0 1790100 -388.70519 -388.70519 -6.5324614e-08 1.5312368e-06 -3.1684809e-07 -1.4103625e-06 -388.70519 0 1790200 -388.70519 -388.70519 -3.862884e-08 -1.529876e-07 -6.5174891e-08 1.0227597e-07 -388.70519 0 1790209 -388.70519 -388.70519 -6.516761e-07 -5.9971853e-07 -8.7966063e-07 -4.7564915e-07 -388.70519 0 Loop time of 0.447448 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 = -388.692041587 -388.705190523 -388.705190523 Force two-norm initial, final = 1.03842 1.42435e-09 Force max component initial, final = 0.894848 1.04938e-09 Final line search alpha, max atom move = 1 1.04938e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3509 | 0.3509 | 0.3509 | 0.0 | 78.42 Neigh | 0.036827 | 0.036827 | 0.036827 | 0.0 | 8.23 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 3.64 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.13 Other | | 0.04276 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 131 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790209 -388.77619 -388.77619 -397.97817 -355.87637 -209.62583 -628.4323 -388.77619 0 1790300 -388.78783 -388.78783 -60.558562 -38.314953 -89.659601 -53.701131 -388.78783 0 1790400 -388.78821 -388.78821 0.40281936 0.76023765 -2.45348 2.9017004 -388.78821 0 1790500 -388.78822 -388.78822 -2.1591338 -3.5397118 0.048676043 -2.9863658 -388.78822 0 1790600 -388.78822 -388.78822 0.006873892 0.41014319 -0.43681913 0.047297613 -388.78822 0 1790700 -388.78822 -388.78822 0.068006547 0.28613488 0.044941216 -0.12705645 -388.78822 0 1790800 -388.78822 -388.78822 0.12575223 0.15028498 0.066907205 0.1600645 -388.78822 0 1790900 -388.78823 -388.78823 0.025593107 -0.30219067 0.15082082 0.22814917 -388.78823 0 1791000 -388.78823 -388.78823 0.17004667 0.18079147 0.25851476 0.070833769 -388.78823 0 1791100 -388.78823 -388.78823 -0.024257097 -0.12240855 0.037014328 0.012622928 -388.78823 0 1791200 -388.78823 -388.78823 0.00040213114 -0.036347028 0.0030941192 0.034459302 -388.78823 0 1791300 -388.78823 -388.78823 -0.00056292606 0.001659083 -0.001153899 -0.0021939622 -388.78823 0 1791400 -388.78823 -388.78823 9.3619232e-05 -3.2895613e-05 0.00016893907 0.00014481424 -388.78823 0 1791500 -388.78823 -388.78823 -4.2411077e-05 -4.7795637e-05 -4.0433053e-05 -3.9004541e-05 -388.78823 0 1791600 -388.78823 -388.78823 7.5603645e-08 -2.088245e-05 -1.1886604e-05 3.2995865e-05 -388.78823 0 1791700 -388.78823 -388.78823 -7.5738927e-08 -7.5289579e-08 -3.4976178e-08 -1.1695102e-07 -388.78823 0 1791781 -388.78823 -388.78823 -1.3069219e-08 -5.0631125e-09 -1.3874604e-08 -2.0269939e-08 -388.78823 0 Loop time of 0.870113 on 1 procs for 1572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.776189239 -388.788225122 -388.788225122 Force two-norm initial, final = 0.931216 3.37374e-11 Force max component initial, final = 0.749793 2.41839e-11 Final line search alpha, max atom move = 1 2.41839e-11 Iterations, force evaluations = 1572 3143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71948 | 0.71948 | 0.71948 | 0.0 | 82.69 Neigh | 0.032352 | 0.032352 | 0.032352 | 0.0 | 3.72 Comm | 0.029918 | 0.029918 | 0.029918 | 0.0 | 3.44 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.13 Other | | 0.08706 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 111 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 : 1791781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791781 -388.87836 -388.87836 -315.80242 -228.24379 -161.50438 -557.65908 -388.87836 0 1791800 -388.88605 -388.88605 -69.706608 -66.860712 -120.10359 -22.155522 -388.88605 0 1791900 -388.88891 -388.88891 -0.75577212 -2.7564992 2.8640721 -2.3748893 -388.88891 0 1792000 -388.88905 -388.88905 -0.19009513 -0.49973844 0.14540743 -0.21595438 -388.88905 0 1792100 -388.88905 -388.88905 -0.12239927 -0.45997053 -0.27114759 0.3639203 -388.88905 0 1792200 -388.88905 -388.88905 0.0027022709 0.00073379414 0.0024228649 0.0049501538 -388.88905 0 1792273 -388.88905 -388.88905 -0.00060335403 0.0006445425 -0.00057416167 -0.0018804429 -388.88905 0 Loop time of 0.296534 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 = -388.878357351 -388.889049935 -388.889049935 Force two-norm initial, final = 0.787811 7.94009e-06 Force max component initial, final = 0.664638 2.2415e-06 Final line search alpha, max atom move = 1 2.2415e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22605 | 0.22605 | 0.22605 | 0.0 | 76.23 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 10.67 Comm | 0.011053 | 0.011053 | 0.011053 | 0.0 | 3.73 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.13 Other | | 0.02735 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 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 : 1792273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792273 -388.99799 -388.99799 -462.00197 -326.36775 -161.46017 -898.17799 -388.99799 0 1792300 -389.01116 -389.01116 55.543439 -74.984303 222.67525 18.939367 -389.01116 0 1792400 -389.01278 -389.01278 -7.0795985 -14.762673 -6.1732084 -0.30291433 -389.01278 0 1792500 -389.01282 -389.01282 -0.146434 1.3911446 -0.64545473 -1.1849918 -389.01282 0 1792600 -389.01282 -389.01282 -0.67651554 -1.6565162 -0.35737795 -0.015652418 -389.01282 0 1792700 -389.01282 -389.01282 -0.013771 0.030952611 0.10949394 -0.18175955 -389.01282 0 1792800 -389.01282 -389.01282 -0.034136213 0.0065682418 0.030383104 -0.13935999 -389.01282 0 1792900 -389.01282 -389.01282 -0.09250114 -0.34558061 -0.03635685 0.10443404 -389.01282 0 1793000 -389.01282 -389.01282 -0.084315147 -0.15550392 -0.43238434 0.33494282 -389.01282 0 1793100 -389.01282 -389.01282 0.0019041658 -0.0003629774 0.0046715335 0.0014039414 -389.01282 0 1793200 -389.01282 -389.01282 2.1764585e-05 4.4371653e-05 -2.8870789e-05 4.979289e-05 -389.01282 0 1793250 -389.01282 -389.01282 9.7374941e-07 -2.3835037e-07 1.1146759e-05 -7.98716e-06 -389.01282 0 Loop time of 0.552254 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997991376 -389.012823296 -389.012823296 Force two-norm initial, final = 1.19519 3.07582e-08 Force max component initial, final = 1.0694 1.32566e-08 Final line search alpha, max atom move = 1 1.32566e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44366 | 0.44366 | 0.44366 | 0.0 | 80.34 Neigh | 0.03344 | 0.03344 | 0.03344 | 0.0 | 6.06 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 3.58 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.05454 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793250 -389.13693 -389.13693 -325.77435 -134.09795 -69.581316 -773.64378 -389.13693 0 1793300 -389.14631 -389.14631 -50.525358 -55.836496 -64.219022 -31.520557 -389.14631 0 1793400 -389.14684 -389.14684 4.068579 4.3341566 4.1196816 3.7518986 -389.14684 0 1793500 -389.14686 -389.14686 1.426861 1.1767704 1.1830918 1.9207209 -389.14686 0 1793600 -389.14686 -389.14686 0.064516168 0.27444349 -0.21163821 0.13074322 -389.14686 0 1793700 -389.14686 -389.14686 -0.21013143 -0.31599887 -0.17230229 -0.14209311 -389.14686 0 1793800 -389.14686 -389.14686 -0.012025043 -0.0091524606 -0.013151621 -0.013771048 -389.14686 0 1793900 -389.14686 -389.14686 -0.0029808848 0.0024250871 -0.0046076902 -0.0067600513 -389.14686 0 Loop time of 0.378381 on 1 procs for 650 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 = -389.136926491 -389.146859035 -389.146859035 Force two-norm initial, final = 0.985069 1.03011e-05 Force max component initial, final = 0.920147 8.04181e-06 Final line search alpha, max atom move = 1 8.04181e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29442 | 0.29442 | 0.29442 | 0.0 | 77.81 Neigh | 0.033838 | 0.033838 | 0.033838 | 0.0 | 8.94 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.68 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.12 Other | | 0.03568 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793900 -389.27239 -389.27239 -298.79771 -134.93341 -82.310046 -679.14969 -389.27239 0 1794000 -389.28043 -389.28043 2.7024369 5.8478507 -10.505549 12.765009 -389.28043 0 1794100 -389.28048 -389.28048 3.2137119 -0.0065289245 4.2397925 5.4078722 -389.28048 0 1794200 -389.28049 -389.28049 0.068620316 0.060299179 0.052825415 0.092736355 -389.28049 0 1794300 -389.28049 -389.28049 -0.00063228757 -0.023257932 0.0065886837 0.014772386 -389.28049 0 1794400 -389.28049 -389.28049 -0.0020516265 -0.0023800524 -0.0019867257 -0.0017881012 -389.28049 0 1794431 -389.28049 -389.28049 -0.011906361 -0.0018381135 -0.013833462 -0.020047507 -389.28049 0 Loop time of 0.306639 on 1 procs for 531 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 = -389.272393628 -389.280485302 -389.280485302 Force two-norm initial, final = 0.879295 2.90842e-05 Force max component initial, final = 0.807225 2.38318e-05 Final line search alpha, max atom move = 1 2.38318e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24013 | 0.24013 | 0.24013 | 0.0 | 78.31 Neigh | 0.025655 | 0.025655 | 0.025655 | 0.0 | 8.37 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 3.65 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.13 Other | | 0.0292 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 93 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 : 1794431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794431 -389.39827 -389.39827 -193.17753 -9.5694566 -21.77027 -548.19286 -389.39827 0 1794500 -389.40376 -389.40376 15.749439 20.47968 7.3217481 19.446888 -389.40376 0 1794600 -389.40392 -389.40392 5.1588175 1.2635467 17.340669 -3.1277636 -389.40392 0 1794700 -389.40392 -389.40392 0.43827076 0.92698336 0.34747271 0.04035622 -389.40392 0 1794800 -389.40392 -389.40392 -0.08123157 -0.056648331 0.017606962 -0.20465334 -389.40392 0 1794900 -389.40392 -389.40392 -0.026951977 -0.077041958 -0.028611638 0.024797665 -389.40392 0 1795000 -389.40392 -389.40392 1.9030455e-06 6.0350841e-05 -2.1515295e-06 -5.2490175e-05 -389.40392 0 1795061 -389.40392 -389.40392 -8.0306651e-06 -0.00013612037 8.8026669e-05 2.4001706e-05 -389.40392 0 Loop time of 0.355526 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398271196 -389.403923891 -389.403923891 Force two-norm initial, final = 0.699017 1.95941e-07 Force max component initial, final = 0.651224 1.61605e-07 Final line search alpha, max atom move = 1 1.61605e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28635 | 0.28635 | 0.28635 | 0.0 | 80.54 Neigh | 0.021476 | 0.021476 | 0.021476 | 0.0 | 6.04 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 3.53 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.12 Other | | 0.03463 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 Neighbor list builds = 78 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 : 1795061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795061 -389.50308 -389.50308 -83.159442 98.755086 28.604117 -376.83753 -389.50308 0 1795100 -389.50589 -389.50589 0.35831005 -88.731472 15.151563 74.65484 -389.50589 0 1795200 -389.506 -389.506 -0.40041177 -1.0154868 -0.51676145 0.3310129 -389.506 0 1795300 -389.50601 -389.50601 0.71421595 0.64454181 0.71678976 0.78131627 -389.50601 0 1795400 -389.50601 -389.50601 0.98983239 1.6604975 0.2800081 1.0289916 -389.50601 0 1795482 -389.50601 -389.50601 0.018761078 0.019703986 0.022009412 0.014569835 -389.50601 0 Loop time of 0.245869 on 1 procs for 421 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 = -389.503080709 -389.506008053 -389.506008053 Force two-norm initial, final = 0.500641 5.38709e-05 Force max component initial, final = 0.447505 2.61324e-05 Final line search alpha, max atom move = 1 2.61324e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19084 | 0.19084 | 0.19084 | 0.0 | 77.62 Neigh | 0.022071 | 0.022071 | 0.022071 | 0.0 | 8.98 Comm | 0.0089457 | 0.0089457 | 0.0089457 | 0.0 | 3.64 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.13 Other | | 0.02365 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1795482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795482 -389.57665 -389.57665 -79.079665 74.457706 47.147629 -358.84433 -389.57665 0 1795500 -389.57812 -389.57812 13.036147 14.335376 10.412398 14.360667 -389.57812 0 1795600 -389.57835 -389.57835 -0.2478021 -2.4780919 2.4716469 -0.73696136 -389.57835 0 1795700 -389.57836 -389.57836 0.27650234 0.23837445 0.24939503 0.34173755 -389.57836 0 1795800 -389.57836 -389.57836 -0.051168162 0.1186759 -0.044873526 -0.22730686 -389.57836 0 1795900 -389.57836 -389.57836 0.017048714 -0.25914391 0.010275142 0.30001491 -389.57836 0 1796000 -389.57836 -389.57836 0.0027572638 0.003454299 0.0015966516 0.0032208409 -389.57836 0 1796100 -389.57836 -389.57836 8.9006652e-05 6.9260669e-05 0.00018073932 1.701997e-05 -389.57836 0 1796167 -389.57836 -389.57836 4.0800617e-06 5.9634291e-06 4.4753215e-06 1.8014345e-06 -389.57836 0 Loop time of 0.368039 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576653133 -389.578355384 -389.578355384 Force two-norm initial, final = 0.45695 1.06996e-08 Force max component initial, final = 0.42607 7.07807e-09 Final line search alpha, max atom move = 1 7.07807e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30831 | 0.30831 | 0.30831 | 0.0 | 83.77 Neigh | 0.009424 | 0.009424 | 0.009424 | 0.0 | 2.56 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03718 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1796167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796167 -389.61776 -389.61776 -48.638053 5.7689924 62.691197 -214.37435 -389.61776 0 1796200 -389.61818 -389.61818 -28.602818 -38.019104 -22.843445 -24.945905 -389.61818 0 1796300 -389.61823 -389.61823 -0.18562867 -0.15666835 -0.40949642 0.0092787629 -389.61823 0 1796400 -389.61824 -389.61824 0.27780414 0.21872028 0.60616355 0.0085285858 -389.61824 0 1796500 -389.61824 -389.61824 0.090850581 0.17945278 0.053269873 0.039829091 -389.61824 0 1796600 -389.61824 -389.61824 0.0071789045 0.007777744 0.0071340859 0.0066248836 -389.61824 0 1796659 -389.61824 -389.61824 -0.0012267535 0.0063471464 -0.0039308775 -0.0060965294 -389.61824 0 Loop time of 0.275614 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617756302 -389.618235971 -389.618235971 Force two-norm initial, final = 0.271636 1.14757e-05 Force max component initial, final = 0.254505 7.5342e-06 Final line search alpha, max atom move = 1 7.5342e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22241 | 0.22241 | 0.22241 | 0.0 | 80.70 Neigh | 0.015498 | 0.015498 | 0.015498 | 0.0 | 5.62 Comm | 0.0098479 | 0.0098479 | 0.0098479 | 0.0 | 3.57 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.13 Other | | 0.02745 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796659 -389.63052 -389.63052 -0.13724399 -27.466126 70.71136 -43.656967 -389.63052 0 1796700 -389.63054 -389.63054 3.3301498 1.9039683 4.307202 3.779279 -389.63054 0 1796800 -389.63054 -389.63054 0.35439448 0.65270314 0.0052886803 0.40519161 -389.63054 0 1796900 -389.63054 -389.63054 0.014751875 0.020152086 0.0008083404 0.0232952 -389.63054 0 1796958 -389.63054 -389.63054 0.024180289 0.034640443 0.0003581021 0.037542324 -389.63054 0 Loop time of 0.162069 on 1 procs for 299 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 = -389.630520804 -389.630537867 -389.630537867 Force two-norm initial, final = 0.104134 6.14932e-05 Force max component initial, final = 0.0839419 4.45694e-05 Final line search alpha, max atom move = 1 4.45694e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13668 | 0.13668 | 0.13668 | 0.0 | 84.33 Neigh | 0.0026414 | 0.0026414 | 0.0026414 | 0.0 | 1.63 Comm | 0.0055397 | 0.0055397 | 0.0055397 | 0.0 | 3.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.14 Other | | 0.01694 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 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 : 1796958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796958 -389.62061 -389.62061 28.82248 -51.339432 75.522758 62.284114 -389.62061 0 1797000 -389.62067 -389.62067 -0.083238693 0.19764761 -0.032797645 -0.41456604 -389.62067 0 1797100 -389.62067 -389.62067 0.0056040919 0.008765407 0.017801491 -0.009754622 -389.62067 0 1797169 -389.62067 -389.62067 0.0048142738 -0.00090491313 0.0088401488 0.0065075858 -389.62067 0 Loop time of 0.114417 on 1 procs for 211 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 = -389.620614881 -389.620669367 -389.620669367 Force two-norm initial, final = 0.133031 1.58234e-05 Force max component initial, final = 0.0896533 1.04937e-05 Final line search alpha, max atom move = 1 1.04937e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094691 | 0.094691 | 0.094691 | 0.0 | 82.76 Neigh | 0.0035133 | 0.0035133 | 0.0035133 | 0.0 | 3.07 Comm | 0.0041249 | 0.0041249 | 0.0041249 | 0.0 | 3.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.13 Other | | 0.01192 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1797169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797169 -389.5945 -389.5945 53.786926 -85.170821 80.896591 165.63501 -389.5945 0 1797200 -389.59475 -389.59475 -6.0277187 -7.7469594 -5.0612699 -5.2749269 -389.59475 0 1797300 -389.59477 -389.59477 -0.17179448 0.77741612 -0.56114966 -0.7316499 -389.59477 0 1797400 -389.59477 -389.59477 -0.050933516 0.10522426 -0.0093608256 -0.24866398 -389.59477 0 1797500 -389.59477 -389.59477 -0.018933723 8.5323822e-05 -0.022819451 -0.034067043 -389.59477 0 1797533 -389.59477 -389.59477 -5.9061909e-05 -0.00091529364 -0.00014058452 0.00087869243 -389.59477 0 Loop time of 0.198057 on 1 procs for 364 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 = -389.59449826 -389.594769524 -389.594769524 Force two-norm initial, final = 0.246018 3.32931e-06 Force max component initial, final = 0.196633 1.08683e-06 Final line search alpha, max atom move = 1 1.08683e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16266 | 0.16266 | 0.16266 | 0.0 | 82.13 Neigh | 0.0080335 | 0.0080335 | 0.0080335 | 0.0 | 4.06 Comm | 0.0068903 | 0.0068903 | 0.0068903 | 0.0 | 3.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.14 Other | | 0.02015 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1797533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797533 -389.5591 -389.5591 40.567004 -146.36616 55.677877 212.38929 -389.5591 0 1797600 -389.55948 -389.55948 -0.17110643 9.3593237 -1.7369293 -8.1357136 -389.55948 0 1797700 -389.55949 -389.55949 0.066511434 -0.19678681 -0.038251225 0.43457234 -389.55949 0 1797800 -389.55949 -389.55949 -0.31297225 -0.79826926 -0.6411189 0.50047141 -389.55949 0 1797900 -389.55949 -389.55949 -0.081494006 0.19291457 -0.67356614 0.23616955 -389.55949 0 1798000 -389.55949 -389.55949 0.0010769264 0.012211645 0.016475277 -0.025456143 -389.55949 0 1798100 -389.55949 -389.55949 0.0016219475 0.0018312028 0.0017905432 0.0012440965 -389.55949 0 1798200 -389.55949 -389.55949 3.9430578e-07 2.4488415e-06 -7.6906379e-07 -4.9686032e-07 -389.55949 0 1798274 -389.55949 -389.55949 5.6106756e-08 -6.0722137e-10 -5.7083799e-09 1.7463587e-07 -389.55949 0 Loop time of 0.396785 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559096556 -389.559489998 -389.559489998 Force two-norm initial, final = 0.318373 2.58753e-10 Force max component initial, final = 0.252154 2.07293e-10 Final line search alpha, max atom move = 1 2.07293e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32813 | 0.32813 | 0.32813 | 0.0 | 82.70 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 3.48 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 3.46 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.14 Other | | 0.04046 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1798274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798274 -389.58738 -389.58738 -67.421046 -2.9505406 -4.8122827 -194.50031 -389.58738 0 1798300 -389.58777 -389.58777 0.5574718 4.4579363 -0.36403741 -2.4214835 -389.58777 0 1798400 -389.5878 -389.5878 0.062733578 -0.73602724 0.67689067 0.2473373 -389.5878 0 1798500 -389.58781 -389.58781 -0.022157211 0.013959444 -0.10742396 0.02699288 -389.58781 0 1798600 -389.58781 -389.58781 -0.019337957 -0.02615251 -0.016468204 -0.015393157 -389.58781 0 1798700 -389.58781 -389.58781 -0.00098325724 -0.0015216909 -0.0015153948 8.7313904e-05 -389.58781 0 1798709 -389.58781 -389.58781 -1.4342651e-05 0.00054901215 6.4628824e-07 -0.00059268639 -389.58781 0 Loop time of 0.254001 on 1 procs for 435 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 = -389.587375889 -389.587805066 -389.587805066 Force two-norm initial, final = 0.239317 9.65903e-07 Force max component initial, final = 0.230927 7.03765e-07 Final line search alpha, max atom move = 1 7.03765e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20982 | 0.20982 | 0.20982 | 0.0 | 82.61 Neigh | 0.011367 | 0.011367 | 0.011367 | 0.0 | 4.48 Comm | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 3.28 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.13 Other | | 0.0241 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1798709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798709 -389.55279 -389.55279 -10.756092 -228.60137 26.156222 170.17688 -389.55279 0 1798800 -389.55302 -389.55302 -0.20839659 -0.45149964 0.16858119 -0.34227132 -389.55302 0 1798900 -389.55302 -389.55302 -0.028451015 -0.19403596 -0.045931077 0.15461399 -389.55302 0 1799000 -389.55302 -389.55302 0.023999326 0.027334496 0.019095637 0.025567845 -389.55302 0 1799100 -389.55302 -389.55302 4.4196967e-06 0.00020757379 -0.0002790861 8.4771407e-05 -389.55302 0 1799165 -389.55302 -389.55302 -4.3591009e-07 -4.1110037e-07 -4.8811727e-07 -4.0851262e-07 -389.55302 0 Loop time of 0.244197 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552791579 -389.553021262 -389.553021262 Force two-norm initial, final = 0.341442 4.80615e-09 Force max component initial, final = 0.27139 9.88716e-10 Final line search alpha, max atom move = 1 9.88716e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20279 | 0.20279 | 0.20279 | 0.0 | 83.04 Neigh | 0.0077202 | 0.0077202 | 0.0077202 | 0.0 | 3.16 Comm | 0.0084162 | 0.0084162 | 0.0084162 | 0.0 | 3.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.13 Other | | 0.02491 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1799165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799165 -389.51707 -389.51707 -40.723224 -223.80291 -28.133756 129.76699 -389.51707 0 1799200 -389.51722 -389.51722 -0.52661861 3.6094931 -8.1369911 2.9476422 -389.51722 0 1799300 -389.51723 -389.51723 -0.28873248 -0.31249106 -0.30488208 -0.2488243 -389.51723 0 1799400 -389.51723 -389.51723 -0.011169867 0.013957621 0.0048288795 -0.052296101 -389.51723 0 1799500 -389.51723 -389.51723 -0.0014214953 -0.0093928529 0.0098907262 -0.0047623593 -389.51723 0 1799600 -389.51723 -389.51723 -0.00010499201 0.0034544048 -0.0031483322 -0.0006210487 -389.51723 0 1799700 -389.51723 -389.51723 2.3239072e-06 6.4777544e-06 1.0887777e-05 -1.039381e-05 -389.51723 0 1799800 -389.51723 -389.51723 2.1620158e-06 2.6851909e-06 4.9773792e-06 -1.1765228e-06 -389.51723 0 1799900 -389.51723 -389.51723 -4.270909e-09 -1.3438376e-08 1.432056e-08 -1.3694911e-08 -389.51723 0 1799982 -389.51723 -389.51723 -2.8793252e-09 -8.0862905e-09 6.7820837e-10 -1.2298934e-09 -389.51723 0 Loop time of 0.430605 on 1 procs for 817 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 = -389.517071644 -389.517234099 -389.517234099 Force two-norm initial, final = 0.310058 1.02748e-11 Force max component initial, final = 0.265691 9.60188e-12 Final line search alpha, max atom move = 1 9.60188e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3629 | 0.3629 | 0.3629 | 0.0 | 84.28 Neigh | 0.0079796 | 0.0079796 | 0.0079796 | 0.0 | 1.85 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 3.40 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.14 Other | | 0.04439 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1799982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799982 -389.48358 -389.48358 -20.798941 -90.838054 -60.793496 89.234728 -389.48358 0 1800000 -389.48366 -389.48366 -17.219712 2.0475695 -10.360036 -43.346668 -389.48366 0 1800100 -389.48367 -389.48367 0.38236614 0.67046856 -0.47685515 0.953485 -389.48367 0 1800200 -389.48367 -389.48367 0.17212085 0.47069176 0.27508141 -0.22941062 -389.48367 0 1800300 -389.48367 -389.48367 0.25117601 0.0078530057 0.38783922 0.35783582 -389.48367 0 1800400 -389.48367 -389.48367 -0.0548554 -0.078851079 0.045774274 -0.13148939 -389.48367 0 1800500 -389.48367 -389.48367 -0.027404978 -0.031418133 -0.024315603 -0.026481197 -389.48367 0 1800600 -389.48367 -389.48367 -0.025515361 -0.035194901 -0.070993839 0.029642657 -389.48367 0 1800700 -389.48367 -389.48367 0.010282107 0.011739817 0.011038976 0.0080675272 -389.48367 0 1800800 -389.48367 -389.48367 3.8971708e-06 -5.9484088e-05 -0.00012213838 0.00019331398 -389.48367 0 1800900 -389.48367 -389.48367 -6.6902385e-07 -4.9439162e-07 -5.3264556e-07 -9.8003437e-07 -389.48367 0 1800936 -389.48367 -389.48367 -4.517335e-07 -2.0816183e-06 3.3159387e-06 -2.589521e-06 -389.48367 0 Loop time of 0.523849 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 = -389.48358402 -389.483673453 -389.483673453 Force two-norm initial, final = 0.169456 5.61194e-09 Force max component initial, final = 0.107836 3.93674e-09 Final line search alpha, max atom move = 1 3.93674e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44361 | 0.44361 | 0.44361 | 0.0 | 84.68 Neigh | 0.0096631 | 0.0096631 | 0.0096631 | 0.0 | 1.84 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 3.31 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.13 Other | | 0.05243 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800936 -389.45749 -389.45749 76.275835 132.93882 -43.947884 139.83657 -389.45749 0 1801000 -389.45767 -389.45767 -0.71238408 -0.22568219 -2.0652906 0.15382055 -389.45767 0 1801100 -389.45767 -389.45767 -1.7574817 -2.5572585 -2.2562646 -0.45892205 -389.45767 0 1801200 -389.45768 -389.45768 -1.1898085 -0.98392756 -2.1642939 -0.42120398 -389.45768 0 1801300 -389.45768 -389.45768 -1.0407145 -7.3470281 1.4454817 2.7794029 -389.45768 0 1801400 -389.45768 -389.45768 -0.034081507 0.008245546 -0.067696221 -0.042793846 -389.45768 0 1801500 -389.45768 -389.45768 0.0050433553 0.018244556 -0.0049409012 0.0018264114 -389.45768 0 1801600 -389.45768 -389.45768 -0.0028287805 -0.0080252458 0.0082768726 -0.0087379683 -389.45768 0 1801700 -389.45768 -389.45768 0.00069411998 0.00073591191 0.00073399475 0.00061245329 -389.45768 0 1801800 -389.45768 -389.45768 3.9968472e-07 -1.9642849e-06 4.4959582e-06 -1.3326192e-06 -389.45768 0 1801900 -389.45768 -389.45768 5.1813591e-07 2.9302915e-07 8.8501506e-07 3.7636353e-07 -389.45768 0 1802000 -389.45768 -389.45768 -1.9858396e-08 9.2463951e-10 1.158574e-08 -7.2085567e-08 -389.45768 0 1802100 -389.45768 -389.45768 -3.9084305e-09 -2.5085425e-09 -5.1523322e-09 -4.0644168e-09 -389.45768 0 1802117 -389.45768 -389.45768 1.3710489e-09 1.7273061e-09 2.1005655e-09 2.8527504e-10 -389.45768 0 Loop time of 0.621121 on 1 procs for 1181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457487624 -389.457677733 -389.457677733 Force two-norm initial, final = 0.237477 4.15494e-12 Force max component initial, final = 0.166002 2.49436e-12 Final line search alpha, max atom move = 1 2.49436e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5255 | 0.5255 | 0.5255 | 0.0 | 84.61 Neigh | 0.0081782 | 0.0081782 | 0.0081782 | 0.0 | 1.32 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.42 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.14 Other | | 0.06523 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1802117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802117 -389.44127 -389.44127 64.401521 108.3165 -40.20942 125.09748 -389.44127 0 1802200 -389.44138 -389.44138 0.62437038 0.01773094 1.4220508 0.4333294 -389.44138 0 1802300 -389.44138 -389.44138 -0.38289945 0.32304682 -0.92168772 -0.55005746 -389.44138 0 1802400 -389.44138 -389.44138 -0.20672207 -0.10457426 0.010863804 -0.52645576 -389.44138 0 1802500 -389.44138 -389.44138 -0.20117267 0.012980141 -0.21939674 -0.39710142 -389.44138 0 1802585 -389.44138 -389.44138 0.0040642485 0.018572436 0.015059381 -0.021439072 -389.44138 0 Loop time of 0.252911 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441267991 -389.44138064 -389.44138064 Force two-norm initial, final = 0.203424 3.88958e-05 Force max component initial, final = 0.148523 2.54529e-05 Final line search alpha, max atom move = 1 2.54529e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21146 | 0.21146 | 0.21146 | 0.0 | 83.61 Neigh | 0.0058446 | 0.0058446 | 0.0058446 | 0.0 | 2.31 Comm | 0.0088146 | 0.0088146 | 0.0088146 | 0.0 | 3.49 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.14 Other | | 0.02638 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1802585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802585 -389.42722 -389.42722 22.416409 -20.7153 -19.251044 107.21557 -389.42722 0 1802600 -389.42727 -389.42727 -3.6958507 -7.3320372 -4.0753584 0.31984354 -389.42727 0 1802700 -389.42729 -389.42729 0.070247053 0.27485893 -0.19400499 0.12988722 -389.42729 0 1802800 -389.42729 -389.42729 0.071686155 0.064168748 0.042519415 0.1083703 -389.42729 0 1802900 -389.42729 -389.42729 0.08476435 0.067267795 0.087443883 0.099581372 -389.42729 0 1803000 -389.42729 -389.42729 -1.9624235e-05 0.00015553404 0.0067416344 -0.0069560412 -389.42729 0 1803100 -389.42729 -389.42729 5.9581842e-05 7.7909119e-05 2.0779308e-05 8.0057099e-05 -389.42729 0 1803200 -389.42729 -389.42729 6.1983117e-06 5.3763784e-06 6.8554969e-06 6.3630598e-06 -389.42729 0 1803300 -389.42729 -389.42729 -7.7168116e-08 -5.6032062e-08 -1.1623286e-07 -5.9239427e-08 -389.42729 0 1803382 -389.42729 -389.42729 3.9404847e-09 -4.3527508e-09 9.4998763e-09 6.6743286e-09 -389.42729 0 Loop time of 0.435735 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427222715 -389.427285836 -389.427285836 Force two-norm initial, final = 0.13236 1.55368e-11 Force max component initial, final = 0.127304 1.12809e-11 Final line search alpha, max atom move = 1 1.12809e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36616 | 0.36616 | 0.36616 | 0.0 | 84.03 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 2.32 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 3.37 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.13 Other | | 0.04411 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1803382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803382 -389.41439 -389.41439 25.565427 -47.220176 10.871973 113.04448 -389.41439 0 1803400 -389.41444 -389.41444 11.383679 13.67019 16.468514 4.0123342 -389.41444 0 1803500 -389.41446 -389.41446 1.8679924 0.68955217 1.9006594 3.0137656 -389.41446 0 1803600 -389.41446 -389.41446 -0.33528194 -0.24112806 -0.49492639 -0.26979138 -389.41446 0 1803700 -389.41446 -389.41446 -0.0011752338 -0.0014246702 -0.0015965481 -0.00050448306 -389.41446 0 1803800 -389.41446 -389.41446 4.1097689e-06 6.5459689e-05 -7.0011962e-05 1.688158e-05 -389.41446 0 1803900 -389.41446 -389.41446 -3.1960942e-08 -3.9263372e-09 -3.1774093e-08 -6.0182397e-08 -389.41446 0 1803954 -389.41446 -389.41446 -3.9694578e-09 -7.1858893e-09 -4.8477627e-09 1.2527867e-10 -389.41446 0 Loop time of 0.31614 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414387969 -389.414456518 -389.414456518 Force two-norm initial, final = 0.146679 1.28049e-11 Force max component initial, final = 0.13423 8.53356e-12 Final line search alpha, max atom move = 1 8.53356e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26385 | 0.26385 | 0.26385 | 0.0 | 83.46 Neigh | 0.0093298 | 0.0093298 | 0.0093298 | 0.0 | 2.95 Comm | 0.010691 | 0.010691 | 0.010691 | 0.0 | 3.38 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.13 Other | | 0.0318 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1803954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803954 -389.41013 -389.41013 -38.35367 -199.92601 13.166021 71.698977 -389.41013 0 1804000 -389.4102 -389.4102 0.46621436 -0.0013045609 1.3127822 0.087165487 -389.4102 0 1804100 -389.4102 -389.4102 -0.044003986 -0.10722761 -0.05606033 0.03127598 -389.4102 0 1804200 -389.4102 -389.4102 -0.035249584 0.010530189 -0.058791804 -0.057487138 -389.4102 0 1804300 -389.4102 -389.4102 -0.087629958 -0.24517547 -0.056743052 0.039028653 -389.4102 0 1804400 -389.4102 -389.4102 -0.0022890578 -0.010179941 0.018488876 -0.015176109 -389.4102 0 1804500 -389.4102 -389.4102 -0.00063256323 9.2763927e-05 -0.00082149898 -0.0011689546 -389.4102 0 1804600 -389.4102 -389.4102 -0.00017404611 -5.9432755e-05 -0.00014972522 -0.00031298036 -389.4102 0 1804700 -389.4102 -389.4102 4.3866479e-07 2.4111062e-07 3.5278992e-07 7.2209383e-07 -389.4102 0 1804800 -389.4102 -389.4102 -4.7892683e-08 -4.8018025e-08 -6.6293206e-08 -2.9366818e-08 -389.4102 0 1804900 -389.4102 -389.4102 -8.2646812e-09 -5.0095428e-09 -1.6053786e-08 -3.7307153e-09 -389.4102 0 1804905 -389.4102 -389.4102 9.2679128e-09 1.6059039e-08 9.6867676e-09 2.0579318e-09 -389.4102 0 Loop time of 0.511779 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410132807 -389.410203464 -389.410203464 Force two-norm initial, final = 0.25336 2.47753e-11 Force max component initial, final = 0.237403 1.90735e-11 Final line search alpha, max atom move = 1 1.90735e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43874 | 0.43874 | 0.43874 | 0.0 | 85.73 Neigh | 0.0034173 | 0.0034173 | 0.0034173 | 0.0 | 0.67 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 3.27 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05208 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 12 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804905 -389.41486 -389.41486 54.165135 13.38843 30.834379 118.27259 -389.41486 0 1805000 -389.41493 -389.41493 -0.057331693 -0.26842571 0.15362637 -0.057195741 -389.41493 0 1805100 -389.41494 -389.41494 0.27238426 0.36545901 0.19398606 0.25770771 -389.41494 0 1805200 -389.41494 -389.41494 0.19180267 0.090032278 0.038052726 0.44732302 -389.41494 0 1805300 -389.41494 -389.41494 -0.085098585 -0.080303526 -0.066495271 -0.10849696 -389.41494 0 1805400 -389.41494 -389.41494 0.00019265993 3.5445325e-05 0.00026205302 0.00028048145 -389.41494 0 1805500 -389.41494 -389.41494 4.431568e-06 -2.2372763e-06 -1.3213597e-05 2.8745577e-05 -389.41494 0 1805600 -389.41494 -389.41494 3.7206036e-07 1.2484014e-06 -3.3248801e-08 -9.8971549e-08 -389.41494 0 1805700 -389.41494 -389.41494 -1.348749e-08 -3.6581776e-08 7.8980494e-09 -1.1778743e-08 -389.41494 0 1805772 -389.41494 -389.41494 -1.6267372e-09 7.0746298e-09 -1.8199636e-08 6.2447944e-09 -389.41494 0 Loop time of 0.474158 on 1 procs for 867 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 = -389.414863926 -389.414935733 -389.414935733 Force two-norm initial, final = 0.146912 3.03288e-11 Force max component initial, final = 0.140438 2.16125e-11 Final line search alpha, max atom move = 1 2.16125e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39872 | 0.39872 | 0.39872 | 0.0 | 84.09 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 2.44 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 3.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.04732 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1805772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805772 -389.42401 -389.42401 131.43341 178.02436 35.183495 181.09238 -389.42401 0 1805800 -389.42417 -389.42417 -21.695818 -20.275873 -26.884827 -17.926753 -389.42417 0 1805900 -389.42421 -389.42421 -0.11687154 -0.48953174 -1.0709166 1.2098338 -389.42421 0 1806000 -389.42421 -389.42421 -0.12546536 -0.21662224 -0.062839027 -0.096934803 -389.42421 0 1806100 -389.42421 -389.42421 -0.068658817 -0.059338229 -0.01027381 -0.13636441 -389.42421 0 1806190 -389.42421 -389.42421 0.0033834829 -0.042184601 0.0033851725 0.048949877 -389.42421 0 Loop time of 0.234943 on 1 procs for 418 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 = -389.424009637 -389.424205675 -389.424205675 Force two-norm initial, final = 0.30523 7.7456e-05 Force max component initial, final = 0.215047 5.81301e-05 Final line search alpha, max atom move = 1 5.81301e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19461 | 0.19461 | 0.19461 | 0.0 | 82.83 Neigh | 0.0087402 | 0.0087402 | 0.0087402 | 0.0 | 3.72 Comm | 0.0080745 | 0.0080745 | 0.0080745 | 0.0 | 3.44 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.13 Other | | 0.02316 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1806190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806190 -389.43531 -389.43531 166.75112 219.22219 26.882903 254.14825 -389.43531 0 1806200 -389.43554 -389.43554 11.025727 -1.6885857 -14.110805 48.876571 -389.43554 0 1806300 -389.43576 -389.43576 -2.4098185 -14.376185 1.8700112 5.276718 -389.43576 0 1806400 -389.43577 -389.43577 -0.35358434 -0.040646235 -0.39955514 -0.62055165 -389.43577 0 1806500 -389.43577 -389.43577 -0.46828489 -0.19537224 -0.75840698 -0.45107543 -389.43577 0 1806600 -389.43577 -389.43577 -0.073903141 -0.070157218 -0.10814193 -0.043410274 -389.43577 0 1806700 -389.43577 -389.43577 -0.1591801 -0.015589424 -0.2951101 -0.16684077 -389.43577 0 1806800 -389.43577 -389.43577 -0.16526841 -0.40081544 -0.065256034 -0.029733741 -389.43577 0 1806900 -389.43577 -389.43577 -0.0009084032 0.0070407094 0.0082807734 -0.018046692 -389.43577 0 1806993 -389.43577 -389.43577 0.00017054898 -0.0019593492 0.00079255299 0.0016784431 -389.43577 0 Loop time of 0.45256 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435307852 -389.435769105 -389.435769105 Force two-norm initial, final = 0.401267 3.84624e-06 Force max component initial, final = 0.301856 2.32737e-06 Final line search alpha, max atom move = 1 2.32737e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3698 | 0.3698 | 0.3698 | 0.0 | 81.71 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 4.98 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04397 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 Neighbor list builds = 78 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 : 1806993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806993 -389.44776 -389.44776 156.97058 148.50022 17.4864 304.92511 -389.44776 0 1807000 -389.44808 -389.44808 -2.5013201 -2.9562519 -15.305072 10.757364 -389.44808 0 1807100 -389.44844 -389.44844 0.56128945 1.3322309 -0.34483941 0.69647689 -389.44844 0 1807200 -389.44845 -389.44845 -0.14459692 -0.23585023 0.061254014 -0.25919454 -389.44845 0 1807300 -389.44845 -389.44845 -0.14234713 -0.095752816 -0.15208576 -0.17920282 -389.44845 0 1807400 -389.44845 -389.44845 0.24277673 0.30987839 0.16209986 0.25635193 -389.44845 0 1807500 -389.44845 -389.44845 0.021571981 0.034346759 0.077357941 -0.046988756 -389.44845 0 1807600 -389.44845 -389.44845 -0.015508769 0.035582828 -0.057198724 -0.024910412 -389.44845 0 1807700 -389.44845 -389.44845 0.0005300356 -0.0011488725 0.0019940717 0.00074490759 -389.44845 0 1807790 -389.44845 -389.44845 0.00022435017 0.00073120366 -0.0016997706 0.0016416175 -389.44845 0 Loop time of 0.437341 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447763125 -389.448452872 -389.448452872 Force two-norm initial, final = 0.405126 2.95121e-06 Force max component initial, final = 0.36226 2.02034e-06 Final line search alpha, max atom move = 1 2.02034e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36737 | 0.36737 | 0.36737 | 0.0 | 84.00 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 2.55 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04357 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 1807790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807790 -389.45913 -389.45913 164.11387 95.231659 26.240756 370.86919 -389.45913 0 1807800 -389.45968 -389.45968 22.158941 28.25938 45.331543 -7.1141014 -389.45968 0 1807900 -389.46034 -389.46034 -12.169852 -6.7249477 -16.938737 -12.845871 -389.46034 0 1808000 -389.46035 -389.46035 1.4775169 0.76480384 1.7613219 1.9064249 -389.46035 0 1808100 -389.46035 -389.46035 1.2557642 0.81904169 0.73131778 2.2169332 -389.46035 0 1808200 -389.46036 -389.46036 0.15167957 -0.35463561 0.5146563 0.29501802 -389.46036 0 1808300 -389.46036 -389.46036 0.00029487467 0.0083419007 -0.0058492384 -0.0016080383 -389.46036 0 1808400 -389.46036 -389.46036 0.00019750282 -2.999007e-05 0.00039294862 0.00022954991 -389.46036 0 1808500 -389.46036 -389.46036 1.59186e-06 8.1210698e-07 5.4749593e-07 3.4159772e-06 -389.46036 0 1808600 -389.46036 -389.46036 -1.43566e-08 -1.5578446e-08 -1.0373584e-08 -1.7117771e-08 -389.46036 0 1808678 -389.46036 -389.46036 1.1765909e-08 9.8377082e-09 2.0013722e-08 5.4462974e-09 -389.46036 0 Loop time of 0.502084 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459127937 -389.460355246 -389.460355246 Force two-norm initial, final = 0.458112 2.84401e-11 Force max component initial, final = 0.440733 2.37967e-11 Final line search alpha, max atom move = 1 2.37967e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40862 | 0.40862 | 0.40862 | 0.0 | 81.38 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 5.12 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 3.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.04946 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 86 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 : 1808678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808678 -389.46582 -389.46582 27.899333 -5.4956133 22.692301 66.501312 -389.46582 0 1808700 -389.46584 -389.46584 -0.10707978 1.3931962 -0.89420262 -0.82023295 -389.46584 0 1808800 -389.46585 -389.46585 0.14752283 0.54360509 0.098046729 -0.19908334 -389.46585 0 1808900 -389.46585 -389.46585 0.22706522 0.18122014 0.42678212 0.073193404 -389.46585 0 1809000 -389.46585 -389.46585 0.050999741 -0.040463607 0.019658549 0.17380428 -389.46585 0 1809100 -389.46585 -389.46585 0.0037429077 0.020783897 -0.0012422088 -0.0083129651 -389.46585 0 1809200 -389.46585 -389.46585 -0.00031356515 0.00011590488 -0.00017337392 -0.00088322641 -389.46585 0 1809292 -389.46585 -389.46585 -2.6018179e-07 8.2978727e-05 -0.00014193916 5.8179891e-05 -389.46585 0 Loop time of 0.334318 on 1 procs for 614 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 = -389.465820123 -389.465851474 -389.465851474 Force two-norm initial, final = 0.0842106 3.78167e-07 Force max component initial, final = 0.0790575 1.68748e-07 Final line search alpha, max atom move = 1 1.68748e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28662 | 0.28662 | 0.28662 | 0.0 | 85.73 Neigh | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 0.69 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 3.28 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.13 Other | | 0.03394 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 1809292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809292 -389.45895 -389.45895 -106.88027 -87.341839 11.059559 -244.35852 -389.45895 0 1809300 -389.45917 -389.45917 -7.2805723 -13.048778 -17.225015 8.4320764 -389.45917 0 1809400 -389.45951 -389.45951 0.023221673 -0.11835347 0.11372165 0.074296834 -389.45951 0 1809500 -389.45951 -389.45951 0.89659403 1.1197169 0.7406265 0.82943869 -389.45951 0 1809600 -389.45951 -389.45951 0.04477832 -0.046847498 0.200614 -0.019431538 -389.45951 0 1809700 -389.45951 -389.45951 -0.042493136 -0.11683012 0.072028346 -0.082677639 -389.45951 0 1809800 -389.45951 -389.45951 0.033166377 0.032275529 0.036825972 0.03039763 -389.45951 0 1809900 -389.45951 -389.45951 -0.0018637388 -0.013282492 0.008530957 -0.00083968122 -389.45951 0 1810000 -389.45951 -389.45951 0.028575015 -0.00072454852 0.046701004 0.03974859 -389.45951 0 1810100 -389.45951 -389.45951 -1.0115623e-06 1.985694e-05 2.1723414e-05 -4.461504e-05 -389.45951 0 1810200 -389.45951 -389.45951 -5.2582088e-09 2.7284385e-07 -3.1136502e-07 2.2746542e-08 -389.45951 0 1810226 -389.45951 -389.45951 -8.253189e-10 -6.6349324e-09 -8.3015465e-09 1.2460522e-08 -389.45951 0 Loop time of 0.530217 on 1 procs for 934 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 = -389.458952834 -389.459512214 -389.459512214 Force two-norm initial, final = 0.310064 9.23237e-11 Force max component initial, final = 0.290513 1.62635e-11 Final line search alpha, max atom move = 1 1.62635e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43808 | 0.43808 | 0.43808 | 0.0 | 82.62 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.78 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 3.58 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05233 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 1810226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810226 -389.43642 -389.43642 -150.7483 -126.852 -2.6509715 -322.74191 -389.43642 0 1810300 -389.43709 -389.43709 -2.0794251 -2.0824102 -1.9050849 -2.2507802 -389.43709 0 1810400 -389.43714 -389.43714 0.020280097 0.037221561 0.030492062 -0.0068733327 -389.43714 0 1810500 -389.43714 -389.43714 -0.094091835 -0.40002748 0.35606788 -0.23831591 -389.43714 0 1810600 -389.43714 -389.43714 0.00023383681 0.0010125244 0.00021555593 -0.00052656986 -389.43714 0 1810638 -389.43714 -389.43714 -0.0033658402 -0.0019052062 -0.0020824204 -0.006109894 -389.43714 0 Loop time of 0.246845 on 1 procs for 412 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 = -389.436424463 -389.437143451 -389.437143451 Force two-norm initial, final = 0.413906 1.03552e-05 Force max component initial, final = 0.3836 7.26318e-06 Final line search alpha, max atom move = 1 7.26318e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19274 | 0.19274 | 0.19274 | 0.0 | 78.08 Neigh | 0.022285 | 0.022285 | 0.022285 | 0.0 | 9.03 Comm | 0.0087614 | 0.0087614 | 0.0087614 | 0.0 | 3.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.11 Other | | 0.02275 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 123.897 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 : 1810638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810638 -389.39133 -389.39133 -68.499752 -121.37934 -4.1025235 -80.017395 -389.39133 0 1810700 -389.39157 -389.39157 -0.26874346 0.059002699 -0.37737231 -0.48786078 -389.39157 0 1810800 -389.39157 -389.39157 0.2859119 0.414569 0.065141104 0.37802561 -389.39157 0 1810900 -389.39157 -389.39157 0.053063225 0.0080842352 0.091145108 0.059960331 -389.39157 0 1811000 -389.39157 -389.39157 0.036650475 0.029961827 0.036137893 0.043851704 -389.39157 0 1811080 -389.39157 -389.39157 0.00025364654 0.00082327785 0.00074783967 -0.00081017791 -389.39157 0 Loop time of 0.240599 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 = -389.391328848 -389.391573575 -389.391573575 Force two-norm initial, final = 0.183433 4.71985e-06 Force max component initial, final = 0.144226 9.81643e-07 Final line search alpha, max atom move = 1 9.81643e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20605 | 0.20605 | 0.20605 | 0.0 | 85.64 Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.96 Comm | 0.0078359 | 0.0078359 | 0.0078359 | 0.0 | 3.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.14 Other | | 0.02402 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1811080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811080 -389.31658 -389.31658 74.179394 -43.196009 -6.2794505 272.01364 -389.31658 0 1811100 -389.31841 -389.31841 72.184708 29.549821 141.31767 45.686635 -389.31841 0 1811200 -389.31855 -389.31855 -1.7087475 -2.9904307 -1.1859834 -0.94982853 -389.31855 0 1811300 -389.31855 -389.31855 0.24694798 -0.24558238 0.41491851 0.57150782 -389.31855 0 1811400 -389.31855 -389.31855 0.2589994 -0.0159415 0.4202719 0.37266779 -389.31855 0 1811500 -389.31855 -389.31855 -0.27725891 -0.24637399 -0.34482819 -0.24057457 -389.31855 0 1811600 -389.31855 -389.31855 0.0092937252 0.029139772 0.0087700993 -0.010028696 -389.31855 0 1811700 -389.31855 -389.31855 6.1064818e-06 1.2008414e-05 1.1205572e-05 -4.8945405e-06 -389.31855 0 1811800 -389.31855 -389.31855 1.7103806e-05 1.1716316e-05 1.0620362e-05 2.897474e-05 -389.31855 0 1811900 -389.31855 -389.31855 4.5035418e-08 4.5243472e-08 8.1800003e-08 8.0627781e-09 -389.31855 0 1812000 -389.31855 -389.31855 -3.05979e-09 2.4320284e-09 -1.2438005e-08 8.2660648e-10 -389.31855 0 1812011 -389.31855 -389.31855 1.2479252e-09 7.7926946e-10 1.1672006e-09 1.7973057e-09 -389.31855 0 Loop time of 0.51641 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316575178 -389.31854757 -389.31854757 Force two-norm initial, final = 0.365236 3.50643e-12 Force max component initial, final = 0.323185 2.13507e-12 Final line search alpha, max atom move = 1 2.13507e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43476 | 0.43476 | 0.43476 | 0.0 | 84.19 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 2.52 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 3.29 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.13 Other | | 0.05081 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1812011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812011 -389.21862 -389.21862 207.77871 51.534566 25.437171 546.3644 -389.21862 0 1812100 -389.22347 -389.22347 -6.4087202 0.81920144 -5.4216006 -14.623761 -389.22347 0 1812200 -389.22351 -389.22351 0.1119719 0.69677367 0.26505063 -0.62590861 -389.22351 0 1812300 -389.22351 -389.22351 -0.011339174 0.025338306 -0.10772376 0.048367931 -389.22351 0 1812400 -389.22351 -389.22351 0.0010751362 0.0043315147 -0.0011921157 8.6009643e-05 -389.22351 0 1812448 -389.22351 -389.22351 1.4755056e-05 -0.00051703803 0.00019470538 0.00036659782 -389.22351 0 Loop time of 0.26406 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218624906 -389.223513775 -389.223513775 Force two-norm initial, final = 0.696967 8.05032e-07 Force max component initial, final = 0.64924 6.14778e-07 Final line search alpha, max atom move = 1 6.14778e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20415 | 0.20415 | 0.20415 | 0.0 | 77.31 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 9.68 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 3.80 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.13 Other | | 0.02393 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812448 -389.10933 -389.10933 321.24415 177.45592 75.103508 711.17302 -389.10933 0 1812500 -389.11579 -389.11579 -30.763727 -48.047371 -63.837431 19.593622 -389.11579 0 1812600 -389.11599 -389.11599 -3.0721786 -5.4810996 -9.6308834 5.895447 -389.11599 0 1812700 -389.116 -389.116 -0.41183859 -0.36144103 -0.43095463 -0.44312011 -389.116 0 1812800 -389.116 -389.116 -0.030716469 0.026866788 -0.082155942 -0.036860254 -389.116 0 1812900 -389.116 -389.116 -0.023766517 0.086850887 -0.01012089 -0.14802955 -389.116 0 1813000 -389.116 -389.116 0.0047060928 0.0058017305 0.0056524126 0.0026641353 -389.116 0 1813100 -389.116 -389.116 0.00064323132 0.00039006188 -0.003162539 0.0047021711 -389.116 0 1813200 -389.116 -389.116 1.1769133e-06 -3.0326951e-05 -0.00011122919 0.00014508688 -389.116 0 1813204 -389.116 -389.116 -6.5806454e-06 9.021714e-05 -7.515375e-05 -3.4805325e-05 -389.116 0 Loop time of 0.441797 on 1 procs for 756 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 = -389.109331356 -389.116001292 -389.116001292 Force two-norm initial, final = 0.925041 2.7804e-07 Force max component initial, final = 0.845391 1.073e-07 Final line search alpha, max atom move = 1 1.073e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35409 | 0.35409 | 0.35409 | 0.0 | 80.15 Neigh | 0.029965 | 0.029965 | 0.029965 | 0.0 | 6.78 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 3.45 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04185 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813204 -388.99647 -388.99647 413.78927 298.77193 123.16507 819.4308 -388.99647 0 1813300 -389.00496 -389.00496 1.3471293 8.071522 -2.1039642 -1.9261698 -389.00496 0 1813400 -389.00499 -389.00499 -2.3572233 -5.4106863 -4.1547478 2.4937641 -389.00499 0 1813500 -389.00499 -389.00499 0.15314646 -0.1287977 0.27933182 0.30890528 -389.00499 0 1813600 -389.00499 -389.00499 0.0007308035 -0.0069394036 0.0060513017 0.0030805124 -389.00499 0 1813700 -389.00499 -389.00499 -0.00050402124 0.00096252686 -0.0022717949 -0.00020279569 -389.00499 0 1813800 -389.00499 -389.00499 0.00043787762 0.00029062618 0.0009044756 0.00011853107 -389.00499 0 1813900 -389.00499 -389.00499 1.1221102e-06 2.2599436e-05 -2.1771227e-05 2.5381224e-06 -389.00499 0 1814000 -389.00499 -389.00499 9.6605169e-08 2.9134933e-07 3.064053e-08 -3.2174356e-08 -389.00499 0 1814100 -389.00499 -389.00499 3.4307627e-09 6.6244097e-09 2.7488882e-09 9.1899022e-10 -389.00499 0 1814102 -389.00499 -389.00499 5.654658e-08 4.2866004e-08 6.5812109e-08 6.0961627e-08 -389.00499 0 Loop time of 0.506473 on 1 procs for 898 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 = -388.996467572 -389.004994047 -389.004994047 Force two-norm initial, final = 1.09945 1.18752e-10 Force max component initial, final = 0.974499 7.83037e-11 Final line search alpha, max atom move = 1 7.83037e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4176 | 0.4176 | 0.4176 | 0.0 | 82.45 Neigh | 0.020835 | 0.020835 | 0.020835 | 0.0 | 4.11 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 3.43 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.13 Other | | 0.04992 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814102 -388.88602 -388.88602 442.2152 325.16213 122.33921 879.14425 -388.88602 0 1814200 -388.89566 -388.89566 -3.6498799 -2.9359071 4.4170955 -12.430828 -388.89566 0 1814300 -388.89572 -388.89572 1.0826936 0.70387668 1.8274098 0.71679449 -388.89572 0 1814400 -388.89573 -388.89573 1.6814051 2.068647 0.93123198 2.0443363 -388.89573 0 1814500 -388.89573 -388.89573 0.045187928 -0.19327883 0.5154645 -0.18662189 -388.89573 0 1814600 -388.89573 -388.89573 0.030875708 0.023977036 0.045689099 0.022960988 -388.89573 0 1814700 -388.89573 -388.89573 0.059165389 0.046809268 0.13222109 -0.001534185 -388.89573 0 1814800 -388.89573 -388.89573 0.041822725 0.033080761 0.026660737 0.065726677 -388.89573 0 1814818 -388.89573 -388.89573 -0.0079932813 -0.0083870836 -0.0082624673 -0.0073302929 -388.89573 0 Loop time of 0.422502 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886015031 -388.895726766 -388.895726766 Force two-norm initial, final = 1.17595 2.10785e-05 Force max component initial, final = 1.04609 9.9861e-06 Final line search alpha, max atom move = 1 9.9861e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3364 | 0.3364 | 0.3364 | 0.0 | 79.62 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 7.15 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 3.53 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.13 Other | | 0.04034 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814818 -388.78213 -388.78213 412.59056 264.32208 102.5376 870.912 -388.78213 0 1814900 -388.79221 -388.79221 -13.161912 -11.943349 1.1751463 -28.717534 -388.79221 0 1815000 -388.79232 -388.79232 3.2377845 0.2092426 4.1384476 5.3656632 -388.79232 0 1815100 -388.79233 -388.79233 0.041282006 0.60334833 0.47571068 -0.95521299 -388.79233 0 1815200 -388.79233 -388.79233 -0.075120827 -0.13122035 -0.18782502 0.093682889 -388.79233 0 1815238 -388.79233 -388.79233 0.0072630289 0.002379145 0.033447418 -0.014037476 -388.79233 0 Loop time of 0.266691 on 1 procs for 420 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 = -388.782128997 -388.792331096 -388.792331096 Force two-norm initial, final = 1.13927 4.76451e-05 Force max component initial, final = 1.03694 3.98506e-05 Final line search alpha, max atom move = 1 3.98506e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1966 | 0.1966 | 0.1966 | 0.0 | 73.72 Neigh | 0.036005 | 0.036005 | 0.036005 | 0.0 | 13.50 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 3.80 Output | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.12 Other | | 0.0236 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815238 -388.69042 -388.69042 475.23868 374.88676 160.30842 890.52086 -388.69042 0 1815300 -388.70299 -388.70299 7.0389656 12.344263 1.9507992 6.8218342 -388.70299 0 1815400 -388.70338 -388.70338 -0.59091103 1.7946784 -0.033649513 -3.533762 -388.70338 0 1815500 -388.70341 -388.70341 0.19900795 -0.24422697 0.34045989 0.50079093 -388.70341 0 1815600 -388.70341 -388.70341 -0.21178554 0.87842533 -0.66347783 -0.85030413 -388.70341 0 1815700 -388.70341 -388.70341 0.16134493 -0.044836772 0.27252565 0.2563459 -388.70341 0 1815791 -388.70341 -388.70341 -0.086343173 -0.060803224 -0.1196219 -0.078604401 -388.70341 0 Loop time of 0.312585 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.690415122 -388.703408404 -388.703408404 Force two-norm initial, final = 1.21176 0.000191515 Force max component initial, final = 1.06101 0.00014267 Final line search alpha, max atom move = 1 0.00014267 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25339 | 0.25339 | 0.25339 | 0.0 | 81.06 Neigh | 0.017594 | 0.017594 | 0.017594 | 0.0 | 5.63 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 3.49 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.12 Other | | 0.03025 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 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 : 1815791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815791 -388.62587 -388.62587 457.77565 418.45153 203.3831 751.49233 -388.62587 0 1815800 -388.63378 -388.63378 -54.948859 -148.92691 531.90949 -547.82915 -388.63378 0 1815900 -388.64238 -388.64238 -2.8120073 -7.5403757 -3.912725 3.0170789 -388.64238 0 1816000 -388.64279 -388.64279 4.1849458 5.3000866 4.4019827 2.8527682 -388.64279 0 1816100 -388.64286 -388.64286 4.1994366 3.4495646 2.0793639 7.0693814 -388.64286 0 1816200 -388.64286 -388.64286 0.35896264 0.58434289 0.37097089 0.12157412 -388.64286 0 1816300 -388.64286 -388.64286 0.17769561 0.11444968 0.22261932 0.19601784 -388.64286 0 1816400 -388.64286 -388.64286 0.16891112 0.087062228 0.20207147 0.21759967 -388.64286 0 1816500 -388.64286 -388.64286 -0.00075736213 0.33114373 0.15953137 -0.49294719 -388.64286 0 1816600 -388.64286 -388.64286 0.10311197 0.09406215 0.16207198 0.053201765 -388.64286 0 1816700 -388.64286 -388.64286 0.029165413 0.11171436 -0.008584665 -0.015633454 -388.64286 0 1816800 -388.64286 -388.64286 0.013522533 -0.002760488 0.0068356238 0.036492464 -388.64286 0 1816900 -388.64286 -388.64286 0.0011066999 -0.011530685 0.008833698 0.006017087 -388.64286 0 1817000 -388.64286 -388.64286 3.3577246e-05 3.1316222e-05 3.9620602e-05 2.9794915e-05 -388.64286 0 1817100 -388.64286 -388.64286 3.4840446e-08 -5.026701e-09 -1.5849596e-08 1.2539763e-07 -388.64286 0 1817165 -388.64286 -388.64286 1.0035177e-08 2.2750199e-08 4.3756233e-09 2.9797084e-09 -388.64286 0 Loop time of 0.776115 on 1 procs for 1374 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 = -388.625874473 -388.642864501 -388.642864501 Force two-norm initial, final = 1.09127 3.00157e-11 Force max component initial, final = 0.896267 2.71916e-11 Final line search alpha, max atom move = 1 2.71916e-11 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62891 | 0.62891 | 0.62891 | 0.0 | 81.03 Neigh | 0.043792 | 0.043792 | 0.043792 | 0.0 | 5.64 Comm | 0.026872 | 0.026872 | 0.026872 | 0.0 | 3.46 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.13 Other | | 0.07541 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14206 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14206 Ave neighs/atom = 122.466 Neighbor list builds = 155 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817165 -388.60307 -388.60307 289.22657 357.7275 114.75129 395.20091 -388.60307 0 1817200 -388.61349 -388.61349 89.396943 349.89421 -80.363416 -1.3399705 -388.61349 0 1817300 -388.61605 -388.61605 -20.820956 -46.018412 11.614507 -28.058963 -388.61605 0 1817400 -388.61678 -388.61678 -0.19540167 -0.36892918 0.19325198 -0.41052782 -388.61678 0 1817500 -388.61679 -388.61679 -0.086741895 -0.28840529 0.13912784 -0.11094823 -388.61679 0 1817600 -388.61679 -388.61679 0.15882731 0.19061674 0.13350324 0.15236196 -388.61679 0 1817700 -388.61679 -388.61679 0.18808799 0.33065622 -0.034966584 0.26857433 -388.61679 0 1817800 -388.61679 -388.61679 0.020373042 -1.633575e-05 0.056061683 0.00507378 -388.61679 0 1817900 -388.61679 -388.61679 -0.00060042626 -0.032145072 0.26002056 -0.22967677 -388.61679 0 1818000 -388.61679 -388.61679 0.0002113266 0.00016454102 0.0001967602 0.00027267859 -388.61679 0 1818100 -388.61679 -388.61679 3.1541693e-06 -2.5017111e-06 4.3671367e-06 7.5970822e-06 -388.61679 0 1818200 -388.61679 -388.61679 3.7911356e-07 9.344347e-07 -2.0433801e-07 4.0724398e-07 -388.61679 0 1818272 -388.61679 -388.61679 9.9196193e-08 8.9844874e-08 9.1162122e-08 1.1658158e-07 -388.61679 0 Loop time of 0.641641 on 1 procs for 1107 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603074554 -388.616791303 -388.616791303 Force two-norm initial, final = 0.680428 2.1644e-10 Force max component initial, final = 0.472235 1.3928e-10 Final line search alpha, max atom move = 1 1.3928e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 79.67 Neigh | 0.046189 | 0.046189 | 0.046189 | 0.0 | 7.20 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 3.51 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.13 Other | | 0.06075 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818272 -388.6055 -388.6055 462.59082 481.25675 162.56737 743.94833 -388.6055 0 1818300 -388.61835 -388.61835 -87.432837 -131.87179 -93.090179 -37.336545 -388.61835 0 1818400 -388.62514 -388.62514 -13.298585 -17.694482 -8.7234 -13.477874 -388.62514 0 1818500 -388.62542 -388.62542 -10.687326 8.9398211 -31.261337 -9.7404627 -388.62542 0 1818600 -388.62543 -388.62543 2.5259898 6.367962 -0.99557667 2.205584 -388.62543 0 1818700 -388.62543 -388.62543 2.6163245 3.7330943 -0.1466887 4.262568 -388.62543 0 1818800 -388.62543 -388.62543 0.21891669 0.31367976 -0.16268352 0.50575382 -388.62543 0 1818900 -388.62543 -388.62543 0.14202992 0.10528496 -0.13104071 0.45184551 -388.62543 0 1819000 -388.62543 -388.62543 0.0039091006 0.017567289 -0.0067040535 0.00086406674 -388.62543 0 1819100 -388.62543 -388.62543 -0.021961414 -0.021152105 -0.024919332 -0.019812804 -388.62543 0 1819200 -388.62543 -388.62543 -0.0013768632 3.4828013e-05 -0.0024858907 -0.001679527 -388.62543 0 1819300 -388.62543 -388.62543 -2.4276625e-05 -2.3981873e-05 -2.6151286e-05 -2.2696716e-05 -388.62543 0 1819354 -388.62543 -388.62543 4.4120072e-07 8.2047567e-06 -6.657635e-06 -2.2351957e-07 -388.62543 0 Loop time of 0.63399 on 1 procs for 1082 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 = -388.605499801 -388.62543299 -388.62543299 Force two-norm initial, final = 1.09589 1.33837e-08 Force max component initial, final = 0.890456 9.83898e-09 Final line search alpha, max atom move = 1 9.83898e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5191 | 0.5191 | 0.5191 | 0.0 | 81.88 Neigh | 0.03354 | 0.03354 | 0.03354 | 0.0 | 5.29 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.13 Other | | 0.05912 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 118 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 : 1819354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819354 -388.64767 -388.64767 257.16788 327.66509 74.486188 369.35236 -388.64767 0 1819400 -388.65008 -388.65008 -12.405491 -60.975101 0.79791999 22.960708 -388.65008 0 1819500 -388.65038 -388.65038 -3.5789604 0.58028948 -17.976023 6.658852 -388.65038 0 1819600 -388.6504 -388.6504 -0.280879 -0.33958474 -0.20652683 -0.29652545 -388.6504 0 1819700 -388.6504 -388.6504 -0.30712589 0.49460164 -0.012450248 -1.4035291 -388.6504 0 1819800 -388.6504 -388.6504 0.042949196 0.097245501 -0.017113227 0.048715315 -388.6504 0 1819900 -388.6504 -388.6504 0.013528807 0.0068103484 0.016847346 0.016928727 -388.6504 0 1820000 -388.6504 -388.6504 0.0010833056 0.0018170382 -0.0013225792 0.0027554577 -388.6504 0 1820100 -388.6504 -388.6504 0.0037621683 0.0045436875 0.0024907637 0.0042520537 -388.6504 0 1820200 -388.6504 -388.6504 6.975552e-06 6.572301e-06 6.8786763e-06 7.4756785e-06 -388.6504 0 1820224 -388.6504 -388.6504 2.5274016e-07 3.4017235e-06 -1.8868718e-06 -7.5663122e-07 -388.6504 0 Loop time of 0.494597 on 1 procs for 870 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 = -388.647672954 -388.650396628 -388.650396628 Force two-norm initial, final = 0.607709 4.77137e-09 Force max component initial, final = 0.443104 4.08246e-09 Final line search alpha, max atom move = 1 4.08246e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40159 | 0.40159 | 0.40159 | 0.0 | 81.19 Neigh | 0.026983 | 0.026983 | 0.026983 | 0.0 | 5.46 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 3.47 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.14 Other | | 0.04809 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1820224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820224 -388.66744 -388.66744 153.426 179.5623 53.31448 227.40123 -388.66744 0 1820300 -388.6683 -388.6683 -12.954445 -7.1688685 -18.507061 -13.187404 -388.6683 0 1820400 -388.66834 -388.66834 -1.6322484 -4.5945307 4.6328782 -4.9350928 -388.66834 0 1820500 -388.66834 -388.66834 0.33900194 1.2522892 0.0772587 -0.31254209 -388.66834 0 1820600 -388.66834 -388.66834 -0.63930189 -1.0104303 -0.049281514 -0.85819384 -388.66834 0 1820700 -388.66834 -388.66834 -0.0028863777 -0.0029286002 -0.0027072982 -0.0030232348 -388.66834 0 1820800 -388.66834 -388.66834 -8.6558202e-06 2.5208466e-05 -5.4889058e-05 3.7131308e-06 -388.66834 0 1820813 -388.66834 -388.66834 1.4232904e-06 0.00020432407 3.28623e-05 -0.0002329165 -388.66834 0 Loop time of 0.33683 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66744027 -388.668339773 -388.668339773 Force two-norm initial, final = 0.358934 3.75993e-07 Force max component initial, final = 0.272982 2.79629e-07 Final line search alpha, max atom move = 1 2.79629e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27027 | 0.27027 | 0.27027 | 0.0 | 80.24 Neigh | 0.021324 | 0.021324 | 0.021324 | 0.0 | 6.33 Comm | 0.01196 | 0.01196 | 0.01196 | 0.0 | 3.55 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03277 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1820813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820813 -388.67516 -388.67516 61.749404 72.716942 21.829592 90.701678 -388.67516 0 1820900 -388.67529 -388.67529 -1.3326148 -0.82507163 -5.1887833 2.0160106 -388.67529 0 1821000 -388.67529 -388.67529 -0.27054782 0.39562973 -0.52429267 -0.68298051 -388.67529 0 1821100 -388.67529 -388.67529 0.44719702 0.40990031 0.41066997 0.52102079 -388.67529 0 1821200 -388.67529 -388.67529 -0.035727895 0.13382663 -0.20804454 -0.032965772 -388.67529 0 1821300 -388.67529 -388.67529 -0.053545013 -0.046632812 -0.066948185 -0.047054043 -388.67529 0 1821356 -388.67529 -388.67529 -0.0041187498 -0.0044227715 -0.017918057 0.0099845789 -388.67529 0 Loop time of 0.295234 on 1 procs for 543 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 = -388.675156354 -388.67529182 -388.67529182 Force two-norm initial, final = 0.144091 2.62192e-05 Force max component initial, final = 0.108921 2.15206e-05 Final line search alpha, max atom move = 1 2.15206e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 82.77 Neigh | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.40 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.49 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.14 Other | | 0.03007 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821356 -388.66957 -388.66957 -49.708318 -58.902428 -17.582425 -72.640101 -388.66957 0 1821400 -388.66965 -388.66965 5.6531654 5.7304112 3.0905992 8.1384859 -388.66965 0 1821500 -388.66965 -388.66965 1.7745726 1.0434854 3.7504721 0.5297605 -388.66965 0 1821600 -388.66966 -388.66966 1.3916674 2.1498092 0.66239245 1.3628007 -388.66966 0 1821700 -388.66966 -388.66966 1.3788343 0.80144763 2.2258467 1.1092085 -388.66966 0 1821800 -388.66966 -388.66966 -0.49018059 -0.2331458 -0.71157792 -0.52581804 -388.66966 0 1821900 -388.66966 -388.66966 -0.053135889 -0.077909959 -0.051873116 -0.029624592 -388.66966 0 1822000 -388.66966 -388.66966 -0.022295821 -0.020860952 -0.033581896 -0.012444615 -388.66966 0 1822100 -388.66966 -388.66966 -9.7358916e-05 0.00020013843 -0.00047198542 -2.0229758e-05 -388.66966 0 1822200 -388.66966 -388.66966 2.0208416e-05 -0.00014669607 0.0001634997 4.3821615e-05 -388.66966 0 1822300 -388.66966 -388.66966 2.8171319e-07 6.5229781e-07 1.5391122e-08 1.7745063e-07 -388.66966 0 1822400 -388.66966 -388.66966 9.6550787e-09 9.3933044e-09 1.1937144e-08 7.6347873e-09 -388.66966 0 1822499 -388.66966 -388.66966 1.0577139e-08 -4.2923523e-10 1.8490938e-08 1.3669715e-08 -388.66966 0 Loop time of 0.604348 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669572213 -388.669660303 -388.669660303 Force two-norm initial, final = 0.11591 2.80008e-11 Force max component initial, final = 0.0872431 2.22054e-11 Final line search alpha, max atom move = 1 2.22054e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51498 | 0.51498 | 0.51498 | 0.0 | 85.21 Neigh | 0.0047324 | 0.0047324 | 0.0047324 | 0.0 | 0.78 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.36 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.14 Other | | 0.06339 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1822499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822499 -388.65201 -388.65201 -137.47839 -164.19912 -47.975587 -200.26047 -388.65201 0 1822500 -388.65204 -388.65204 16.125973 0.52326373 78.203976 -30.34932 -388.65204 0 1822600 -388.65273 -388.65273 1.725669 2.7953724 0.90568796 1.4759466 -388.65273 0 1822700 -388.65274 -388.65274 -0.15595962 1.2169929 -1.2039286 -0.4809432 -388.65274 0 1822800 -388.65274 -388.65274 -0.0030803739 0.21460493 -0.21765259 -0.0061934593 -388.65274 0 1822900 -388.65274 -388.65274 -0.15757663 -0.14974325 -0.18493325 -0.13805339 -388.65274 0 1823000 -388.65274 -388.65274 -0.0014295596 -0.00098552308 -0.0025847131 -0.00071844269 -388.65274 0 1823035 -388.65274 -388.65274 0.001098964 0.0002012649 0.0018017846 0.0012938426 -388.65274 0 Loop time of 0.294765 on 1 procs for 536 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 = -388.65201369 -388.652741004 -388.652741004 Force two-norm initial, final = 0.320744 2.74754e-06 Force max component initial, final = 0.240492 2.16295e-06 Final line search alpha, max atom move = 1 2.16295e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24106 | 0.24106 | 0.24106 | 0.0 | 81.78 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 4.64 Comm | 0.010297 | 0.010297 | 0.010297 | 0.0 | 3.49 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.0293 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1823035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823035 -388.62632 -388.62632 -199.42376 -234.22428 -69.783608 -294.2634 -388.62632 0 1823100 -388.62803 -388.62803 -6.2673637 -11.810997 -6.1476967 -0.84339714 -388.62803 0 1823200 -388.62817 -388.62817 0.30099834 -1.6372777 1.7401436 0.80012915 -388.62817 0 1823300 -388.62817 -388.62817 -0.63908041 -0.49754667 -0.60897742 -0.81071713 -388.62817 0 1823400 -388.62817 -388.62817 -0.012035459 -0.0056399585 -0.37379078 0.34332437 -388.62817 0 1823500 -388.62817 -388.62817 -0.0092801584 -0.013000086 -0.0045347416 -0.010305648 -388.62817 0 1823600 -388.62817 -388.62817 -4.2424758e-05 -0.00022091238 0.00015909358 -6.5455468e-05 -388.62817 0 1823700 -388.62817 -388.62817 -2.5157821e-05 5.6347151e-05 -5.1202362e-05 -8.0618252e-05 -388.62817 0 1823800 -388.62817 -388.62817 -4.3016257e-07 4.5841377e-06 -4.3161653e-06 -1.5584601e-06 -388.62817 0 1823900 -388.62817 -388.62817 7.4648726e-11 -1.9040026e-08 -1.4188182e-08 3.3452154e-08 -388.62817 0 1823911 -388.62817 -388.62817 -1.1534073e-07 -6.377849e-08 -9.6244486e-08 -1.8599921e-07 -388.62817 0 Loop time of 0.479003 on 1 procs for 876 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 = -388.626315429 -388.628171619 -388.628171619 Force two-norm initial, final = 0.465996 2.63022e-10 Force max component initial, final = 0.353264 2.23262e-10 Final line search alpha, max atom move = 1 2.23262e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 82.56 Neigh | 0.018192 | 0.018192 | 0.018192 | 0.0 | 3.80 Comm | 0.016722 | 0.016722 | 0.016722 | 0.0 | 3.49 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.14 Other | | 0.04787 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1823911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823911 -388.60217 -388.60217 -364.72687 -536.72491 -79.338488 -478.1172 -388.60217 0 1824000 -388.61003 -388.61003 -59.10393 -7.608372 -70.618399 -99.085019 -388.61003 0 1824100 -388.61056 -388.61056 -7.4781014 -24.5306 -37.449736 39.546032 -388.61056 0 1824200 -388.61079 -388.61079 -9.5287979 -11.038189 -11.468641 -6.0795638 -388.61079 0 1824300 -388.61092 -388.61092 1.3479472 1.430786 1.2717775 1.3412779 -388.61092 0 1824400 -388.61094 -388.61094 0.35847631 0.34121836 0.42590258 0.30830801 -388.61094 0 1824500 -388.61094 -388.61094 0.0066315731 -0.21550247 -0.086250793 0.32164798 -388.61094 0 1824600 -388.61094 -388.61094 -0.081018202 -0.15059594 -0.11154749 0.019088822 -388.61094 0 1824660 -388.61094 -388.61094 0.0048082168 -0.015309746 0.013123394 0.016611003 -388.61094 0 Loop time of 0.48445 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602171778 -388.610941598 -388.610941598 Force two-norm initial, final = 0.877742 3.68627e-05 Force max component initial, final = 0.643977 1.99293e-05 Final line search alpha, max atom move = 1 1.99293e-05 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34108 | 0.34108 | 0.34108 | 0.0 | 70.41 Neigh | 0.081981 | 0.081981 | 0.081981 | 0.0 | 16.92 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.11 Other | | 0.04154 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14142 Ave neighs/atom = 121.914 Neighbor list builds = 290 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824660 -388.62128 -388.62128 -420.42114 -400.5491 -159.21097 -701.50336 -388.62128 0 1824700 -388.63596 -388.63596 -35.756557 -57.399685 -6.2040346 -43.665952 -388.63596 0 1824800 -388.64118 -388.64118 -3.4660753 -7.4600856 -0.2420093 -2.6961309 -388.64118 0 1824900 -388.64125 -388.64125 -0.35844359 0.1269823 -0.500228 -0.70208508 -388.64125 0 1825000 -388.64126 -388.64126 1.906989 5.8850845 -2.090299 1.9261814 -388.64126 0 1825100 -388.64126 -388.64126 0.33070434 0.80220066 -0.21331713 0.40322947 -388.64126 0 1825200 -388.64126 -388.64126 0.11239717 0.15222071 -0.069297747 0.25426854 -388.64126 0 1825300 -388.64126 -388.64126 0.012499454 0.0043119365 0.015279481 0.017906945 -388.64126 0 1825386 -388.64126 -388.64126 0.0032698588 -0.039180193 0.032927223 0.016062547 -388.64126 0 Loop time of 0.418287 on 1 procs for 726 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 = -388.621279899 -388.641262005 -388.641262005 Force two-norm initial, final = 1.00443 6.45335e-05 Force max component initial, final = 0.839513 4.68005e-05 Final line search alpha, max atom move = 1 4.68005e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32605 | 0.32605 | 0.32605 | 0.0 | 77.95 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 8.73 Comm | 0.015318 | 0.015318 | 0.015318 | 0.0 | 3.66 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.13 Other | | 0.0398 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825386 -388.68423 -388.68423 -483.8973 -410.15087 -236.29098 -805.25006 -388.68423 0 1825400 -388.69462 -388.69462 -47.324478 -442.66854 203.67955 97.015547 -388.69462 0 1825500 -388.699 -388.699 6.7435251 -10.194173 12.110952 18.313796 -388.699 0 1825600 -388.6994 -388.6994 3.2896718 0.96798891 4.8721459 4.0288806 -388.6994 0 1825700 -388.69941 -388.69941 1.9003577 2.8770035 -0.25017416 3.0742439 -388.69941 0 1825800 -388.69942 -388.69942 -0.25428927 -0.26934072 -0.17760918 -0.31591791 -388.69942 0 1825900 -388.69942 -388.69942 -0.0012437496 -0.0050899213 0.0015250832 -0.00016641081 -388.69942 0 1826000 -388.69942 -388.69942 0.00065485212 0.0027420281 -0.00042267184 -0.00035479995 -388.69942 0 1826012 -388.69942 -388.69942 0.00053742373 0.0079492758 -0.0023284318 -0.0040085729 -388.69942 0 Loop time of 0.365271 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684231835 -388.699420172 -388.699420172 Force two-norm initial, final = 1.14263 1.12595e-05 Force max component initial, final = 0.96199 9.48363e-06 Final line search alpha, max atom move = 1 9.48363e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28149 | 0.28149 | 0.28149 | 0.0 | 77.06 Neigh | 0.035402 | 0.035402 | 0.035402 | 0.0 | 9.69 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 3.70 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.13 Other | | 0.03431 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826012 -388.77212 -388.77212 -402.52635 -359.34452 -191.58176 -656.65278 -388.77212 0 1826100 -388.7842 -388.7842 -14.915072 -13.197023 -22.03178 -9.5164134 -388.7842 0 1826200 -388.78441 -388.78441 -5.4869069 -1.9871046 -6.5643154 -7.9093006 -388.78441 0 1826300 -388.78441 -388.78441 -1.6007361 -2.6638232 -1.0079079 -1.1304772 -388.78441 0 1826400 -388.78443 -388.78443 0.068251488 -0.51715536 0.66296687 0.058942948 -388.78443 0 1826474 -388.78443 -388.78443 -0.0026169128 -0.0072793595 0.00096699406 -0.0015383731 -388.78443 0 Loop time of 0.280591 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772122418 -388.784426416 -388.784426416 Force two-norm initial, final = 0.956251 2.9176e-05 Force max component initial, final = 0.783436 8.67563e-06 Final line search alpha, max atom move = 1 8.67563e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21125 | 0.21125 | 0.21125 | 0.0 | 75.29 Neigh | 0.032624 | 0.032624 | 0.032624 | 0.0 | 11.63 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 3.77 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.13 Other | | 0.02575 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826474 -388.8765 -388.8765 -303.2948 -214.98656 -138.83522 -556.06262 -388.8765 0 1826500 -388.8847 -388.8847 218.54382 336.2623 86.045905 233.32326 -388.8847 0 1826600 -388.88691 -388.88691 7.1317449 9.8340357 2.7148477 8.8463513 -388.88691 0 1826700 -388.88695 -388.88695 -2.2994295 -2.4820098 0.53296881 -4.9492475 -388.88695 0 1826800 -388.88695 -388.88695 0.083386322 -0.045892608 -0.45404137 0.75009294 -388.88695 0 1826900 -388.88695 -388.88695 0.10376589 0.11406151 0.087667216 0.10956894 -388.88695 0 1827000 -388.88695 -388.88695 -0.03780347 -0.03789134 -0.089504769 0.013985701 -388.88695 0 1827100 -388.88695 -388.88695 -0.0043749458 -0.0076596097 -0.0054473741 -1.7853741e-05 -388.88695 0 1827200 -388.88695 -388.88695 5.2229146e-05 5.1784955e-05 5.7382867e-05 4.7519616e-05 -388.88695 0 1827300 -388.88695 -388.88695 1.5031414e-07 1.4811696e-07 1.7692928e-07 1.2589616e-07 -388.88695 0 1827400 -388.88695 -388.88695 -4.8149565e-09 -3.1692942e-09 -4.3835557e-09 -6.8920195e-09 -388.88695 0 1827500 -388.88695 -388.88695 -9.5019048e-09 -9.2184597e-09 -9.1510135e-09 -1.0136241e-08 -388.88695 0 1827512 -388.88695 -388.88695 -3.6930461e-09 -3.4807848e-09 -6.0778157e-09 -1.5205379e-09 -388.88695 0 Loop time of 0.595698 on 1 procs for 1038 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 = -388.876503077 -388.886954798 -388.886954798 Force two-norm initial, final = 0.774167 8.70553e-12 Force max component initial, final = 0.662729 7.23626e-12 Final line search alpha, max atom move = 1 7.23626e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47585 | 0.47585 | 0.47585 | 0.0 | 79.88 Neigh | 0.039904 | 0.039904 | 0.039904 | 0.0 | 6.70 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 3.58 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.13 Other | | 0.05771 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14290 Ave neighs/atom = 123.19 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827512 -388.99559 -388.99559 -422.88564 -271.17178 -127.23923 -870.24591 -388.99559 0 1827600 -389.00938 -389.00938 13.699723 34.916073 33.944947 -27.761851 -389.00938 0 1827700 -389.00963 -389.00963 0.10309399 -0.91523139 0.42688182 0.79763155 -389.00963 0 1827800 -389.00965 -389.00965 -0.25154586 -0.10585872 -0.23888778 -0.40989106 -389.00965 0 1827900 -389.00965 -389.00965 0.35637976 0.56308466 0.2434131 0.26264151 -389.00965 0 1828000 -389.00965 -389.00965 0.01459851 0.026733098 0.015625641 0.0014367896 -389.00965 0 1828100 -389.00965 -389.00965 -9.1168965e-05 -1.0659959e-05 7.9650199e-05 -0.00034249714 -389.00965 0 1828200 -389.00965 -389.00965 -8.0018606e-05 -0.00010591258 -4.1823573e-05 -9.2319663e-05 -389.00965 0 1828300 -389.00965 -389.00965 -8.6735235e-09 1.8096059e-07 -2.5203585e-07 4.5054692e-08 -389.00965 0 1828400 -389.00965 -389.00965 -5.2368028e-09 -9.7724422e-09 -2.4241461e-09 -3.5138201e-09 -389.00965 0 1828409 -389.00965 -389.00965 5.4256079e-09 6.2900853e-09 8.2854189e-09 1.7013194e-09 -389.00965 0 Loop time of 0.501935 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995588218 -389.009647477 -389.009647477 Force two-norm initial, final = 1.13675 1.28874e-11 Force max component initial, final = 1.03619 9.85425e-12 Final line search alpha, max atom move = 1 9.85425e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40545 | 0.40545 | 0.40545 | 0.0 | 80.78 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 5.59 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 3.55 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.13 Other | | 0.04983 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 99 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 : 1828409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828409 -389.13358 -389.13358 -376.73949 -215.34757 -115.17643 -799.69445 -389.13358 0 1828500 -389.14419 -389.14419 13.115202 8.2662627 22.285592 8.793753 -389.14419 0 1828600 -389.14434 -389.14434 -0.42190896 -2.2465897 2.9526904 -1.9718276 -389.14434 0 1828700 -389.14434 -389.14434 -1.6635587 -1.1310807 -2.57541 -1.2841853 -389.14434 0 1828800 -389.14434 -389.14434 0.0084418023 -0.00060150482 0.017238574 0.0086883377 -389.14434 0 1828900 -389.14434 -389.14434 0.0062556329 0.0066571074 0.019235611 -0.0071258197 -389.14434 0 1829000 -389.14434 -389.14434 0.0156445 0.018212537 -0.020919103 0.049640066 -389.14434 0 1829100 -389.14434 -389.14434 0.0029088938 0.0029972254 0.0031879826 0.0025414735 -389.14434 0 1829200 -389.14434 -389.14434 2.2325934e-07 6.8895981e-06 -3.1107409e-06 -3.1090792e-06 -389.14434 0 1829300 -389.14434 -389.14434 5.74308e-08 2.5582983e-07 -1.0688501e-07 2.3347584e-08 -389.14434 0 1829400 -389.14434 -389.14434 -7.1453946e-08 -8.3639706e-08 -5.5468124e-08 -7.5254009e-08 -389.14434 0 1829500 -389.14434 -389.14434 -5.4079207e-09 -8.028369e-09 -3.9724862e-09 -4.2229068e-09 -389.14434 0 1829553 -389.14434 -389.14434 8.5859446e-10 2.3063488e-09 2.3629308e-10 3.3141511e-11 -389.14434 0 Loop time of 0.637115 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133576256 -389.144340676 -389.144340676 Force two-norm initial, final = 1.04218 2.86794e-12 Force max component initial, final = 0.951224 2.74094e-12 Final line search alpha, max atom move = 1 2.74094e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51688 | 0.51688 | 0.51688 | 0.0 | 81.13 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 5.36 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 3.51 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.13 Other | | 0.06276 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829553 -389.27271 -389.27271 -290.46105 -116.70356 -79.355929 -675.32366 -389.27271 0 1829600 -389.28027 -389.28027 5.8247501 -9.4984217 -5.6369285 32.609601 -389.28027 0 1829700 -389.28072 -389.28072 2.7398919 -2.1555737 5.7972904 4.577959 -389.28072 0 1829800 -389.28073 -389.28073 1.3975238 0.85983449 1.6687829 1.6639541 -389.28073 0 1829900 -389.28073 -389.28073 0.0080264463 0.015764182 -0.015854796 0.024169953 -389.28073 0 1830000 -389.28073 -389.28073 -0.021597128 -0.021724276 -0.020226515 -0.022840594 -389.28073 0 1830063 -389.28073 -389.28073 -0.10028382 -0.13906214 -0.11057132 -0.051218002 -389.28073 0 Loop time of 0.304509 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272707974 -389.280731554 -389.280731554 Force two-norm initial, final = 0.870618 0.000224422 Force max component initial, final = 0.802692 0.000165169 Final line search alpha, max atom move = 1 0.000165169 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23055 | 0.23055 | 0.23055 | 0.0 | 75.71 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 11.18 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 3.77 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.12 Other | | 0.02803 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830063 -389.40106 -389.40106 -179.38521 19.829947 -16.309151 -541.67643 -389.40106 0 1830100 -389.40638 -389.40638 -86.469702 12.608744 -190.40759 -81.610263 -389.40638 0 1830200 -389.40665 -389.40665 -6.8905227 -18.226306 2.7795863 -5.2248486 -389.40665 0 1830300 -389.40667 -389.40667 0.15137995 -0.52015328 0.20388841 0.77040471 -389.40667 0 1830400 -389.40667 -389.40667 -0.25764982 -0.30044531 -0.39331267 -0.079191486 -389.40667 0 1830500 -389.40667 -389.40667 0.0053280001 0.012003624 -0.034887273 0.03886765 -389.40667 0 1830600 -389.40667 -389.40667 0.0011035064 -0.003226118 0.00017518095 0.0063614563 -389.40667 0 1830700 -389.40667 -389.40667 -0.0018905765 -0.0015736988 -0.0022543561 -0.0018436744 -389.40667 0 1830800 -389.40667 -389.40667 -0.0004408374 -0.00045954292 -0.00043035421 -0.00043261507 -389.40667 0 1830900 -389.40667 -389.40667 -6.3105499e-08 -1.1096442e-07 -8.3142006e-08 4.7899284e-09 -389.40667 0 1831000 -389.40667 -389.40667 4.6734208e-08 6.1135366e-08 3.6373832e-08 4.2693425e-08 -389.40667 0 1831090 -389.40667 -389.40667 4.293702e-09 9.7547252e-09 2.6389684e-09 4.8741242e-10 -389.40667 0 Loop time of 0.559823 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401062012 -389.406670447 -389.406670447 Force two-norm initial, final = 0.691065 1.30228e-11 Force max component initial, final = 0.643502 1.15811e-11 Final line search alpha, max atom move = 1 1.15811e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46444 | 0.46444 | 0.46444 | 0.0 | 82.96 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.40 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 3.43 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.14 Other | | 0.05625 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 68 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 : 1831090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831090 -389.5081 -389.5081 -92.936493 102.57141 24.180398 -405.56129 -389.5081 0 1831100 -389.51061 -389.51061 -3.5672247 10.119624 -19.138893 -1.6824054 -389.51061 0 1831200 -389.51118 -389.51118 14.982516 21.039935 11.824386 12.083226 -389.51118 0 1831300 -389.5112 -389.5112 -0.43017981 -0.54074478 -0.29188628 -0.45790836 -389.5112 0 1831400 -389.5112 -389.5112 0.021752763 0.018992984 -0.0048396396 0.051104944 -389.5112 0 1831500 -389.5112 -389.5112 -3.6917878e-05 -0.0080457211 0.021086516 -0.013151549 -389.5112 0 1831600 -389.5112 -389.5112 0.0069718324 0.0061405588 0.0077612114 0.0070137269 -389.5112 0 1831700 -389.5112 -389.5112 5.7682212e-06 9.6262463e-05 -0.00026951872 0.00019056092 -389.5112 0 1831728 -389.5112 -389.5112 -4.1802264e-06 -2.8612281e-05 7.529124e-06 8.5424778e-06 -389.5112 0 Loop time of 0.361214 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508104547 -389.511196057 -389.511196057 Force two-norm initial, final = 0.533469 4.33106e-08 Force max component initial, final = 0.481638 3.39632e-08 Final line search alpha, max atom move = 1 3.39632e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28822 | 0.28822 | 0.28822 | 0.0 | 79.79 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 6.55 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.83 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03497 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1831728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831728 -389.58423 -389.58423 -101.78508 59.573297 33.863814 -398.79235 -389.58423 0 1831800 -389.58612 -389.58612 9.765326 -5.4960063 9.2019026 25.590082 -389.58612 0 1831900 -389.58617 -389.58617 6.3966812 9.2692617 0.22297632 9.6978054 -389.58617 0 1832000 -389.58618 -389.58618 -2.8320903 -5.6201416 0.2222532 -3.0983824 -389.58618 0 1832100 -389.58619 -389.58619 -0.74334388 -1.2263043 -1.4855462 0.48181882 -389.58619 0 1832200 -389.58619 -389.58619 -0.29809256 -0.41438865 -0.22919628 -0.25069274 -389.58619 0 1832300 -389.58619 -389.58619 -0.0496976 0.067801746 -0.015450442 -0.20144411 -389.58619 0 1832400 -389.58619 -389.58619 -0.11059002 -0.06739777 -0.1480681 -0.1163042 -389.58619 0 1832500 -389.58619 -389.58619 -0.0049353046 -0.075446108 0.077851907 -0.017211712 -389.58619 0 1832600 -389.58619 -389.58619 -0.007770631 -0.0070108105 -0.0087659482 -0.0075351341 -389.58619 0 1832700 -389.58619 -389.58619 -0.0038667414 -0.0053208276 -0.0029783524 -0.0033010441 -389.58619 0 1832800 -389.58619 -389.58619 -1.2484937e-05 0.0003555225 -0.00034073201 -5.2245299e-05 -389.58619 0 1832900 -389.58619 -389.58619 -1.739908e-07 -2.3291841e-07 -1.4814494e-07 -1.4090904e-07 -389.58619 0 1833000 -389.58619 -389.58619 -5.5993606e-09 -6.8798108e-09 -4.5083704e-09 -5.4099007e-09 -389.58619 0 1833025 -389.58619 -389.58619 -7.003201e-09 -6.6302387e-09 -8.4078693e-09 -5.9714949e-09 -389.58619 0 Loop time of 0.721167 on 1 procs for 1297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.584226347 -389.586191004 -389.586191004 Force two-norm initial, final = 0.499135 1.46439e-11 Force max component initial, final = 0.473524 9.98138e-12 Final line search alpha, max atom move = 1 9.98138e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58357 | 0.58357 | 0.58357 | 0.0 | 80.92 Neigh | 0.039834 | 0.039834 | 0.039834 | 0.0 | 5.52 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 3.55 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.13 Other | | 0.07112 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833025 -389.62862 -389.62862 -66.949691 -14.139317 47.002314 -233.71207 -389.62862 0 1833100 -389.62918 -389.62918 -8.6527909 0.43254037 -15.334542 -11.056371 -389.62918 0 1833200 -389.6292 -389.6292 0.40979287 0.52488707 0.39978677 0.30470477 -389.6292 0 1833300 -389.6292 -389.6292 -0.0088443388 -0.0027066784 -0.0030907522 -0.020735586 -389.6292 0 1833400 -389.6292 -389.6292 0.00030977085 -0.010909083 -0.0011777126 0.013016108 -389.6292 0 1833401 -389.6292 -389.6292 -0.00022505002 -7.5132961e-05 9.3499568e-05 -0.00069351666 -389.6292 0 Loop time of 0.219709 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628622359 -389.62919634 -389.62919634 Force two-norm initial, final = 0.290992 3.73428e-06 Force max component initial, final = 0.277468 8.23501e-07 Final line search alpha, max atom move = 1 8.23501e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1718 | 0.1718 | 0.1718 | 0.0 | 78.20 Neigh | 0.018447 | 0.018447 | 0.018447 | 0.0 | 8.40 Comm | 0.0080981 | 0.0080981 | 0.0080981 | 0.0 | 3.69 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.12 Other | | 0.02106 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 Neighbor list builds = 64 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 : 1833401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833401 -389.64491 -389.64491 -15.635024 -42.807884 57.810622 -61.907812 -389.64491 0 1833500 -389.64495 -389.64495 -1.5115382 -2.3597577 -1.6609087 -0.51394821 -389.64495 0 1833600 -389.64495 -389.64495 0.52317846 0.85717761 0.75668666 -0.044328889 -389.64495 0 1833700 -389.64495 -389.64495 0.11929366 -0.045282877 0.30798671 0.095177163 -389.64495 0 1833800 -389.64495 -389.64495 0.024114866 0.12896982 -0.0049906054 -0.051634616 -389.64495 0 1833900 -389.64495 -389.64495 0.00060583196 -0.0031184463 0.0020797072 0.0028562351 -389.64495 0 1834000 -389.64495 -389.64495 0.0024019394 0.0023780805 0.0021482509 0.0026794867 -389.64495 0 1834100 -389.64495 -389.64495 5.2822221e-05 -0.00031422116 0.00059220432 -0.00011951649 -389.64495 0 1834200 -389.64495 -389.64495 1.1240636e-05 1.3099388e-05 1.2814572e-05 7.8079473e-06 -389.64495 0 1834292 -389.64495 -389.64495 -6.6913494e-09 -3.7974248e-09 -5.3036229e-09 -1.0973001e-08 -389.64495 0 Loop time of 0.474971 on 1 procs for 891 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 = -389.644910944 -389.644945941 -389.644945941 Force two-norm initial, final = 0.113484 1.56829e-11 Force max component initial, final = 0.0734911 1.30268e-11 Final line search alpha, max atom move = 1 1.30268e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40269 | 0.40269 | 0.40269 | 0.0 | 84.78 Neigh | 0.005827 | 0.005827 | 0.005827 | 0.0 | 1.23 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 3.39 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.04959 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14476 Ave neighs/atom = 124.793 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 : 1834292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834292 -389.63863 -389.63863 12.065444 -60.569896 68.993452 27.772776 -389.63863 0 1834300 -389.63865 -389.63865 1.6344345 0.19155698 3.2153564 1.4963902 -389.63865 0 1834400 -389.63865 -389.63865 -0.030928831 -0.065002416 0.047821355 -0.075605433 -389.63865 0 1834500 -389.63865 -389.63865 -0.042955774 0.048999725 -0.042589404 -0.13527764 -389.63865 0 1834600 -389.63865 -389.63865 -0.12659193 -0.12511256 -0.10568434 -0.14897889 -389.63865 0 1834700 -389.63865 -389.63865 7.0362073e-05 0.00044003386 7.5409884e-05 -0.00030435753 -389.63865 0 1834791 -389.63865 -389.63865 -8.1534345e-06 3.0906784e-05 7.5980102e-05 -0.00013134719 -389.63865 0 Loop time of 0.259221 on 1 procs for 499 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 = -389.638634258 -389.638650106 -389.638650106 Force two-norm initial, final = 0.114188 3.46468e-07 Force max component initial, final = 0.0819008 1.55918e-07 Final line search alpha, max atom move = 1 1.55918e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22173 | 0.22173 | 0.22173 | 0.0 | 85.54 Neigh | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.22 Comm | 0.0088077 | 0.0088077 | 0.0088077 | 0.0 | 3.40 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.14 Other | | 0.02768 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1834791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834791 -389.61657 -389.61657 29.713329 -90.362036 72.890776 106.61125 -389.61657 0 1834800 -389.61665 -389.61665 -3.1943415 -5.5851824 -15.015304 11.017462 -389.61665 0 1834900 -389.61668 -389.61668 -0.0016203887 -0.085515487 0.02902751 0.051626811 -389.61668 0 1835000 -389.61668 -389.61668 0.034036445 -0.049188699 0.11183088 0.039467152 -389.61668 0 1835083 -389.61668 -389.61668 -0.012960832 -0.018488562 -0.0052939927 -0.015099941 -389.61668 0 Loop time of 0.160611 on 1 procs for 292 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.616574573 -389.616682645 -389.616682645 Force two-norm initial, final = 0.18908 3.3219e-05 Force max component initial, final = 0.126558 2.19518e-05 Final line search alpha, max atom move = 1 2.19518e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1301 | 0.1301 | 0.1301 | 0.0 | 81.00 Neigh | 0.008662 | 0.008662 | 0.008662 | 0.0 | 5.39 Comm | 0.0056829 | 0.0056829 | 0.0056829 | 0.0 | 3.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.12 Other | | 0.01595 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1835083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835083 -389.58531 -389.58531 18.839342 -158.63281 55.831412 159.31942 -389.58531 0 1835100 -389.58549 -389.58549 -2.9384078 -7.4009391 -1.8875381 0.4732538 -389.58549 0 1835200 -389.58553 -389.58553 0.66016214 1.116191 0.95836429 -0.094068843 -389.58553 0 1835300 -389.58553 -389.58553 0.29176873 0.53759174 0.17201135 0.16570311 -389.58553 0 1835400 -389.58553 -389.58553 0.21937226 0.40876213 0.24086069 0.0084939475 -389.58553 0 1835500 -389.58553 -389.58553 -0.00080348495 0.012109559 -0.037199537 0.022679523 -389.58553 0 1835584 -389.58553 -389.58553 2.3432122e-05 -0.0029921007 0.0019790665 0.0010833306 -389.58553 0 Loop time of 0.268023 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585312666 -389.58552958 -389.58552958 Force two-norm initial, final = 0.277512 4.58614e-06 Force max component initial, final = 0.189135 3.55293e-06 Final line search alpha, max atom move = 1 3.55293e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22244 | 0.22244 | 0.22244 | 0.0 | 82.99 Neigh | 0.0085495 | 0.0085495 | 0.0085495 | 0.0 | 3.19 Comm | 0.0092847 | 0.0092847 | 0.0092847 | 0.0 | 3.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.13 Other | | 0.02734 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1835584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835584 -389.6023 -389.6023 -38.834004 -0.62433291 -2.6105674 -113.26711 -389.6023 0 1835600 -389.60244 -389.60244 -5.8028059 0.19477055 -12.041506 -5.5616819 -389.60244 0 1835700 -389.60246 -389.60246 -1.5376708 -1.9650049 -0.97532215 -1.6726854 -389.60246 0 1835800 -389.60246 -389.60246 -0.72047748 -0.7172788 -0.81440818 -0.62974545 -389.60246 0 1835900 -389.60246 -389.60246 -0.89310074 -1.0732685 -0.74070973 -0.86532395 -389.60246 0 1836000 -389.60246 -389.60246 -0.17535768 -0.35926567 0.0043731049 -0.17118046 -389.60246 0 1836047 -389.60246 -389.60246 -0.005750403 -0.070048375 0.031001651 0.021795515 -389.60246 0 Loop time of 0.24712 on 1 procs for 463 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602303977 -389.602458644 -389.602458644 Force two-norm initial, final = 0.13935 9.67357e-05 Force max component initial, final = 0.134468 8.31542e-05 Final line search alpha, max atom move = 1 8.31542e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20608 | 0.20608 | 0.20608 | 0.0 | 83.39 Neigh | 0.0069234 | 0.0069234 | 0.0069234 | 0.0 | 2.80 Comm | 0.0084982 | 0.0084982 | 0.0084982 | 0.0 | 3.44 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.13 Other | | 0.02524 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1836047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836047 -389.57008 -389.57008 -26.579596 -233.19743 23.247064 130.21158 -389.57008 0 1836100 -389.57022 -389.57022 2.3125895 1.5125933 3.5885358 1.8366393 -389.57022 0 1836200 -389.57022 -389.57022 0.14061341 0.17900572 0.11997605 0.12285846 -389.57022 0 1836300 -389.57022 -389.57022 0.041058023 -0.16907554 0.18979432 0.10245529 -389.57022 0 1836400 -389.57022 -389.57022 0.22354919 0.15613249 0.2469263 0.26758878 -389.57022 0 1836500 -389.57022 -389.57022 0.00025290989 -1.8331649e-05 -0.00120998 0.0019870413 -389.57022 0 1836600 -389.57022 -389.57022 0.001691606 0.0020900976 0.0013393082 0.0016454122 -389.57022 0 1836700 -389.57022 -389.57022 8.9262013e-06 1.3448827e-05 5.0208539e-06 8.3089231e-06 -389.57022 0 1836800 -389.57022 -389.57022 1.4314692e-06 1.3704923e-06 1.5931871e-06 1.330728e-06 -389.57022 0 1836900 -389.57022 -389.57022 2.2711184e-08 -6.5787111e-08 1.5349173e-07 -1.9571063e-08 -389.57022 0 1836964 -389.57022 -389.57022 -4.4422284e-09 -2.0414538e-09 -3.087711e-09 -8.1975203e-09 -389.57022 0 Loop time of 0.479203 on 1 procs for 917 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 = -389.570083624 -389.57022473 -389.57022473 Force two-norm initial, final = 0.318905 1.48975e-11 Force max component initial, final = 0.276831 9.72909e-12 Final line search alpha, max atom move = 1 9.72909e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40795 | 0.40795 | 0.40795 | 0.0 | 85.13 Neigh | 0.0042901 | 0.0042901 | 0.0042901 | 0.0 | 0.90 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 3.38 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.14 Other | | 0.04998 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1836964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836964 -389.53668 -389.53668 -33.37326 -228.16327 -20.715171 148.75866 -389.53668 0 1837000 -389.53682 -389.53682 -3.423135 -3.1949849 -3.7972302 -3.2771898 -389.53682 0 1837100 -389.53684 -389.53684 0.3234222 0.070076239 0.3382385 0.56195186 -389.53684 0 1837200 -389.53684 -389.53684 0.029588298 0.021579923 0.075569452 -0.0083844811 -389.53684 0 1837300 -389.53684 -389.53684 0.00035528325 0.00032079477 0.00016979209 0.00057526287 -389.53684 0 1837400 -389.53684 -389.53684 1.4876333e-05 -5.0324019e-05 2.0453311e-05 7.4499707e-05 -389.53684 0 1837500 -389.53684 -389.53684 -9.9585159e-08 -9.4632052e-08 -8.2318344e-08 -1.2180508e-07 -389.53684 0 1837521 -389.53684 -389.53684 1.3635918e-07 1.3385549e-07 1.1390408e-07 1.6131797e-07 -389.53684 0 Loop time of 0.291736 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536677251 -389.536835244 -389.536835244 Force two-norm initial, final = 0.324944 2.87391e-10 Force max component initial, final = 0.270848 1.91445e-10 Final line search alpha, max atom move = 1 1.91445e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24718 | 0.24718 | 0.24718 | 0.0 | 84.73 Neigh | 0.00401 | 0.00401 | 0.00401 | 0.0 | 1.37 Comm | 0.0098462 | 0.0098462 | 0.0098462 | 0.0 | 3.38 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.14 Other | | 0.03024 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1837521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837521 -389.5044 -389.5044 0.63506077 -97.193993 -55.623998 154.72317 -389.5044 0 1837600 -389.50456 -389.50456 0.37182749 2.1388434 0.099907895 -1.1232689 -389.50456 0 1837700 -389.50457 -389.50457 1.3090932 3.0125118 1.206925 -0.29215707 -389.50457 0 1837800 -389.50457 -389.50457 -0.19906223 -0.75019337 0.1940584 -0.041051713 -389.50457 0 1837900 -389.50457 -389.50457 0.018999049 0.037369846 0.025502619 -0.0058753178 -389.50457 0 1838000 -389.50457 -389.50457 -0.011594161 -0.0086017552 -0.0033996668 -0.022781061 -389.50457 0 1838100 -389.50457 -389.50457 -0.013649437 -0.004616067 -0.013366598 -0.022965648 -389.50457 0 1838128 -389.50457 -389.50457 0.0046258407 0.0093845829 0.007821045 -0.0033281057 -389.50457 0 Loop time of 0.328782 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504400629 -389.504565651 -389.504565651 Force two-norm initial, final = 0.227914 1.54161e-05 Force max component initial, final = 0.183663 1.11413e-05 Final line search alpha, max atom move = 1 1.11413e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27318 | 0.27318 | 0.27318 | 0.0 | 83.09 Neigh | 0.010257 | 0.010257 | 0.010257 | 0.0 | 3.12 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 3.44 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.14 Other | | 0.03354 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 1838128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838128 -389.47858 -389.47858 57.450994 120.73887 -70.232575 121.84669 -389.47858 0 1838200 -389.47871 -389.47871 -1.2916407 1.8264393 -5.7666795 0.065318193 -389.47871 0 1838300 -389.47872 -389.47872 -0.26927422 -0.61854097 -0.14240254 -0.04687914 -389.47872 0 1838400 -389.47872 -389.47872 -0.41534976 -0.19633957 -0.72191937 -0.32779035 -389.47872 0 1838500 -389.47872 -389.47872 -0.069497583 -0.053541609 -0.067878207 -0.087072932 -389.47872 0 1838600 -389.47872 -389.47872 -0.077788748 -0.055265971 -0.10695038 -0.071149896 -389.47872 0 1838700 -389.47872 -389.47872 -0.00043282188 -0.00052595138 -0.0001515979 -0.00062091635 -389.47872 0 1838800 -389.47872 -389.47872 -6.6706663e-05 -0.00015250514 -6.3499469e-05 1.5884615e-05 -389.47872 0 1838900 -389.47872 -389.47872 3.8941508e-09 -1.3530764e-07 5.1509003e-08 9.5481086e-08 -389.47872 0 1838940 -389.47872 -389.47872 2.8281465e-10 4.5358596e-07 -5.4773445e-09 -4.4726018e-07 -389.47872 0 Loop time of 0.437233 on 1 procs for 812 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 = -389.478577476 -389.478721093 -389.478721093 Force two-norm initial, final = 0.221334 7.66127e-10 Force max component initial, final = 0.14464 5.38407e-10 Final line search alpha, max atom move = 1 5.38407e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36253 | 0.36253 | 0.36253 | 0.0 | 82.92 Neigh | 0.013661 | 0.013661 | 0.013661 | 0.0 | 3.12 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 3.50 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.14 Other | | 0.04505 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1838940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838940 -389.46258 -389.46258 54.783535 107.26315 -49.68657 106.77402 -389.46258 0 1839000 -389.46266 -389.46266 1.1561314 1.1698691 1.8717685 0.4267567 -389.46266 0 1839100 -389.46267 -389.46267 -0.20507431 -0.44843345 -0.27776593 0.11097645 -389.46267 0 1839200 -389.46267 -389.46267 -0.086565813 -0.093254678 -0.10997361 -0.056469149 -389.46267 0 1839300 -389.46267 -389.46267 -0.039321683 -0.035445251 -0.043853189 -0.038666611 -389.46267 0 1839400 -389.46267 -389.46267 -4.3467318e-05 7.1002914e-05 -0.00015000726 -5.1397609e-05 -389.46267 0 1839500 -389.46267 -389.46267 -1.5123066e-05 -1.5660597e-05 -1.6613114e-05 -1.3095487e-05 -389.46267 0 1839558 -389.46267 -389.46267 -5.1959497e-07 1.3306982e-07 -1.4782672e-06 -2.1358751e-07 -389.46267 0 Loop time of 0.32762 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462577373 -389.462666101 -389.462666101 Force two-norm initial, final = 0.189976 1.9589e-09 Force max component initial, final = 0.127342 1.75539e-09 Final line search alpha, max atom move = 1 1.75539e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27509 | 0.27509 | 0.27509 | 0.0 | 83.97 Neigh | 0.0065374 | 0.0065374 | 0.0065374 | 0.0 | 2.00 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 3.47 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.13 Other | | 0.03416 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 1839558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839558 -389.44756 -389.44756 26.237184 -12.514559 -18.761225 109.98734 -389.44756 0 1839600 -389.44763 -389.44763 3.3187241 3.398238 3.401532 3.1564024 -389.44763 0 1839700 -389.44763 -389.44763 -0.11572531 -0.56246796 0.031638857 0.18365316 -389.44763 0 1839800 -389.44763 -389.44763 0.11241515 0.19516527 0.1709778 -0.028897616 -389.44763 0 1839900 -389.44763 -389.44763 0.00069418225 0.0044768277 -0.0039445292 0.0015502482 -389.44763 0 1839905 -389.44763 -389.44763 -0.0016626999 0.02037238 -0.017475704 -0.0078847756 -389.44763 0 Loop time of 0.198575 on 1 procs for 347 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 = -389.447561672 -389.447633107 -389.447633107 Force two-norm initial, final = 0.134067 3.39646e-05 Force max component initial, final = 0.130586 2.41896e-05 Final line search alpha, max atom move = 1 2.41896e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16079 | 0.16079 | 0.16079 | 0.0 | 80.97 Neigh | 0.011148 | 0.011148 | 0.011148 | 0.0 | 5.61 Comm | 0.0069463 | 0.0069463 | 0.0069463 | 0.0 | 3.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.13 Other | | 0.01939 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1839905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839905 -389.43329 -389.43329 9.9396348 -91.985769 11.169675 110.635 -389.43329 0 1840000 -389.43337 -389.43337 2.3022792 1.8634664 2.1868169 2.8565545 -389.43337 0 1840100 -389.43337 -389.43337 0.25787239 -0.15455001 0.63529313 0.29287406 -389.43337 0 1840200 -389.43337 -389.43337 0.43904443 0.15567432 0.15830534 1.0031536 -389.43337 0 1840300 -389.43337 -389.43337 0.071040194 0.075536769 0.059918524 0.077665289 -389.43337 0 1840400 -389.43337 -389.43337 0.00085351681 0.00015822502 0.0012021122 0.0012002132 -389.43337 0 1840500 -389.43337 -389.43337 0.0014733484 -0.00056081233 0.0021913968 0.0027894609 -389.43337 0 1840600 -389.43337 -389.43337 7.2192205e-05 6.938015e-05 6.4292383e-05 8.2904083e-05 -389.43337 0 1840700 -389.43337 -389.43337 1.7643966e-07 2.0058909e-07 2.2968691e-07 9.9042966e-08 -389.43337 0 1840791 -389.43337 -389.43337 -1.1763165e-09 7.1641702e-10 -2.3822781e-09 -1.8630883e-09 -389.43337 0 Loop time of 0.482489 on 1 procs for 886 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433291861 -389.433367075 -389.433367075 Force two-norm initial, final = 0.171868 6.43347e-12 Force max component initial, final = 0.131361 2.82867e-12 Final line search alpha, max atom move = 1 2.82867e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 84.71 Neigh | 0.0076821 | 0.0076821 | 0.0076821 | 0.0 | 1.59 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 3.34 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04925 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1840791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840791 -389.42877 -389.42877 -9.0993706 -170.5209 38.204242 105.01855 -389.42877 0 1840800 -389.42882 -389.42882 35.440272 41.146314 18.392231 46.78227 -389.42882 0 1840900 -389.42885 -389.42885 0.64864505 0.65882166 0.78034512 0.50676838 -389.42885 0 1841000 -389.42885 -389.42885 -0.38727332 -0.73795285 -0.4123281 -0.011539025 -389.42885 0 1841100 -389.42885 -389.42885 -0.026209233 0.012297237 -0.07092384 -0.020001096 -389.42885 0 1841200 -389.42885 -389.42885 -0.00032077788 -0.0032882912 0.006362845 -0.0040368874 -389.42885 0 1841226 -389.42885 -389.42885 -0.00030821182 -0.00043777599 -0.00087210609 0.00038524662 -389.42885 0 Loop time of 0.238715 on 1 procs for 435 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 = -389.428766193 -389.42885018 -389.42885018 Force two-norm initial, final = 0.242455 4.5618e-06 Force max component initial, final = 0.202472 1.03545e-06 Final line search alpha, max atom move = 1 1.03545e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20053 | 0.20053 | 0.20053 | 0.0 | 84.00 Neigh | 0.0057282 | 0.0057282 | 0.0057282 | 0.0 | 2.40 Comm | 0.0078733 | 0.0078733 | 0.0078733 | 0.0 | 3.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.13 Other | | 0.02424 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1841226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841226 -389.43199 -389.43199 75.453608 45.883063 49.60329 130.87447 -389.43199 0 1841300 -389.43211 -389.43211 -0.36173478 -0.40637982 -0.48592207 -0.19290243 -389.43211 0 1841400 -389.43211 -389.43211 0.60398697 -0.81444888 1.6073992 1.0190106 -389.43211 0 1841500 -389.43211 -389.43211 0.024016952 0.021441051 0.024906398 0.025703408 -389.43211 0 1841600 -389.43211 -389.43211 -0.00021712801 0.00054108717 0.00039109739 -0.0015835686 -389.43211 0 1841620 -389.43211 -389.43211 -4.0441453e-06 -0.00010032376 -6.3703573e-07 8.8828357e-05 -389.43211 0 Loop time of 0.225053 on 1 procs for 394 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 = -389.431991434 -389.432112871 -389.432112871 Force two-norm initial, final = 0.175678 4.60465e-07 Force max component initial, final = 0.155397 1.19137e-07 Final line search alpha, max atom move = 1 1.19137e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18321 | 0.18321 | 0.18321 | 0.0 | 81.41 Neigh | 0.012095 | 0.012095 | 0.012095 | 0.0 | 5.37 Comm | 0.0076578 | 0.0076578 | 0.0076578 | 0.0 | 3.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.12 Other | | 0.02178 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1841620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841620 -389.43851 -389.43851 146.97168 198.71973 42.776825 199.41847 -389.43851 0 1841700 -389.43885 -389.43885 -1.7335624 3.0574501 -10.633077 2.37494 -389.43885 0 1841800 -389.43887 -389.43887 -0.52652778 0.56522825 -1.2970119 -0.84779969 -389.43887 0 1841900 -389.43887 -389.43887 -0.96164889 -1.117621 -0.50565548 -1.2616702 -389.43887 0 1842000 -389.43887 -389.43887 0.26663833 0.46892822 0.36456246 -0.033575695 -389.43887 0 1842100 -389.43887 -389.43887 -0.017649363 -0.016136879 -0.01913588 -0.017675328 -389.43887 0 1842200 -389.43887 -389.43887 -2.8807988e-06 -1.4921708e-05 4.0993835e-06 2.1799279e-06 -389.43887 0 1842300 -389.43887 -389.43887 -5.1519843e-07 -5.3596117e-07 -3.371637e-07 -6.7247042e-07 -389.43887 0 1842306 -389.43887 -389.43887 -2.6907106e-08 3.6801676e-08 -8.85117e-09 -1.0867182e-07 -389.43887 0 Loop time of 0.376243 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 = -389.438513297 -389.438869745 -389.438869745 Force two-norm initial, final = 0.339554 2.58539e-09 Force max component initial, final = 0.236814 6.47981e-10 Final line search alpha, max atom move = 1 6.47981e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3158 | 0.3158 | 0.3158 | 0.0 | 83.94 Neigh | 0.0098634 | 0.0098634 | 0.0098634 | 0.0 | 2.62 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.35 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.14 Other | | 0.03741 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1842306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842306 -389.44742 -389.44742 172.32398 211.71182 22.911262 282.34885 -389.44742 0 1842400 -389.44806 -389.44806 6.8732906 7.9581596 4.1193518 8.5423603 -389.44806 0 1842500 -389.44806 -389.44806 -0.36613864 -0.32816858 -0.35259982 -0.41764752 -389.44806 0 1842600 -389.44806 -389.44806 -0.067616598 -0.03342485 -0.13036372 -0.039061225 -389.44806 0 1842700 -389.44806 -389.44806 -0.045187377 -0.02953741 -0.20273645 0.096711723 -389.44806 0 1842800 -389.44806 -389.44806 -0.036375851 0.06357435 -0.07992673 -0.092775172 -389.44806 0 1842900 -389.44806 -389.44806 -0.0021757726 -0.002345471 -0.0021268146 -0.0020550321 -389.44806 0 1842935 -389.44806 -389.44806 -5.8426148e-05 5.0773353e-05 -0.00039033221 0.00016428042 -389.44806 0 Loop time of 0.357327 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447421885 -389.448062911 -389.448062911 Force two-norm initial, final = 0.42201 5.12508e-07 Force max component initial, final = 0.335375 4.63864e-07 Final line search alpha, max atom move = 1 4.63864e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28989 | 0.28989 | 0.28989 | 0.0 | 81.13 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 5.63 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 3.47 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.12 Other | | 0.0344 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1842935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842935 -389.45764 -389.45764 152.69962 137.33747 7.9681734 312.79322 -389.45764 0 1843000 -389.45836 -389.45836 8.3471022 7.3094011 5.8115811 11.920324 -389.45836 0 1843100 -389.45841 -389.45841 0.12417633 -0.61155693 -0.054626019 1.0387119 -389.45841 0 1843200 -389.45841 -389.45841 0.006646305 -0.4611023 0.53625615 -0.055214939 -389.45841 0 1843300 -389.45841 -389.45841 0.0039901518 0.047749637 -0.077108371 0.041329189 -389.45841 0 1843400 -389.45841 -389.45841 -0.19148158 -0.30368097 -0.063521226 -0.20724255 -389.45841 0 1843500 -389.45841 -389.45841 -0.074584067 -0.053913796 -0.10664278 -0.063195626 -389.45841 0 1843600 -389.45841 -389.45841 -0.008715158 0.0044630674 0.0064485091 -0.037057051 -389.45841 0 1843700 -389.45841 -389.45841 0.0272928 0.031422049 0.048319847 0.0021365043 -389.45841 0 1843800 -389.45841 -389.45841 0.00037098219 0.00037417672 0.00036489895 0.00037387091 -389.45841 0 1843879 -389.45841 -389.45841 -3.0495884e-06 2.4131243e-05 3.8197684e-06 -3.7099777e-05 -389.45841 0 Loop time of 0.535847 on 1 procs for 944 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 = -389.457638647 -389.45841332 -389.45841332 Force two-norm initial, final = 0.407743 7.93109e-08 Force max component initial, final = 0.371646 4.40734e-08 Final line search alpha, max atom move = 1 4.40734e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43529 | 0.43529 | 0.43529 | 0.0 | 81.23 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 5.50 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 3.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.05178 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 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 : 1843879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843879 -389.46672 -389.46672 175.72097 91.903111 24.008927 411.25087 -389.46672 0 1843900 -389.46761 -389.46761 -37.94441 -56.256803 -64.325276 6.748849 -389.46761 0 1844000 -389.46827 -389.46827 -0.40545058 1.5064466 -0.93858866 -1.7842097 -389.46827 0 1844100 -389.4683 -389.4683 0.23900352 0.20992068 0.34055772 0.16653217 -389.4683 0 1844200 -389.4683 -389.4683 -0.056221883 0.064058718 -0.073650795 -0.15907357 -389.4683 0 1844247 -389.4683 -389.4683 0.14956061 0.1755501 0.14009295 0.13303877 -389.4683 0 Loop time of 0.23543 on 1 procs for 368 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 = -389.466721095 -389.468300739 -389.468300739 Force two-norm initial, final = 0.503929 0.000312048 Force max component initial, final = 0.488781 0.000208754 Final line search alpha, max atom move = 1 0.000208754 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17017 | 0.17017 | 0.17017 | 0.0 | 72.28 Neigh | 0.035136 | 0.035136 | 0.035136 | 0.0 | 14.92 Comm | 0.0091131 | 0.0091131 | 0.0091131 | 0.0 | 3.87 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.13 Other | | 0.02068 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 118 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 : 1844247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844247 -389.47128 -389.47128 40.207046 -6.0090091 33.508665 93.121482 -389.47128 0 1844300 -389.47133 -389.47133 9.4331751 5.3234244 11.366418 11.609683 -389.47133 0 1844400 -389.47133 -389.47133 0.19106574 0.18702164 0.09971631 0.28645926 -389.47133 0 1844500 -389.47133 -389.47133 -0.079014677 -0.17406551 -0.0063155632 -0.056662962 -389.47133 0 1844600 -389.47133 -389.47133 0.080987212 0.098517744 0.051712504 0.092731388 -389.47133 0 1844700 -389.47133 -389.47133 -0.001153384 0.00067268843 -0.0038736748 -0.00025916549 -389.47133 0 1844800 -389.47133 -389.47133 -5.2079512e-05 -5.1933677e-05 -5.2910745e-05 -5.1394112e-05 -389.47133 0 1844900 -389.47133 -389.47133 -5.3783516e-08 -8.4627101e-08 -4.0532901e-08 -3.6190546e-08 -389.47133 0 1844998 -389.47133 -389.47133 -2.6616169e-08 -2.0544611e-08 -2.7259689e-08 -3.2044206e-08 -389.47133 0 Loop time of 0.412329 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 = -389.471281786 -389.471328841 -389.471328841 Force two-norm initial, final = 0.118356 5.65017e-11 Force max component initial, final = 0.110726 3.81005e-11 Final line search alpha, max atom move = 1 3.81005e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3493 | 0.3493 | 0.3493 | 0.0 | 84.71 Neigh | 0.0070002 | 0.0070002 | 0.0070002 | 0.0 | 1.70 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 3.31 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.04175 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 1844998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844998 -389.45928 -389.45928 -137.84536 -110.89392 17.93453 -320.5767 -389.45928 0 1845000 -389.45935 -389.45935 -21.77414 -23.664632 -24.438802 -17.218984 -389.45935 0 1845100 -389.46012 -389.46012 19.13397 22.627894 22.490276 12.28374 -389.46012 0 1845200 -389.46015 -389.46015 -0.9272598 -1.8638338 -0.37921318 -0.53873246 -389.46015 0 1845300 -389.46015 -389.46015 -0.34284285 -0.70762987 -0.40684214 0.085943458 -389.46015 0 1845400 -389.46015 -389.46015 -0.013344387 -0.04305108 -0.0052862964 0.0083042148 -389.46015 0 1845500 -389.46015 -389.46015 -0.021798441 -0.029539674 -0.018194329 -0.01766132 -389.46015 0 1845600 -389.46015 -389.46015 -0.00021620265 -0.00016082279 -0.00024182642 -0.00024595873 -389.46015 0 1845700 -389.46015 -389.46015 -5.5353753e-05 -5.0351004e-05 -6.211005e-05 -5.3600206e-05 -389.46015 0 1845800 -389.46015 -389.46015 -3.5618294e-08 -2.2280529e-08 -6.4315439e-08 -2.0258914e-08 -389.46015 0 1845900 -389.46015 -389.46015 -5.3802064e-10 1.052897e-09 4.7303795e-10 -3.1399969e-09 -389.46015 0 1845929 -389.46015 -389.46015 -4.2079807e-09 -2.4317067e-09 -5.4549385e-09 -4.7372968e-09 -389.46015 0 Loop time of 0.53969 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459278046 -389.460149721 -389.460149721 Force two-norm initial, final = 0.405526 1.24554e-11 Force max component initial, final = 0.381203 6.48312e-12 Final line search alpha, max atom move = 1 6.48312e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43535 | 0.43535 | 0.43535 | 0.0 | 80.67 Neigh | 0.032779 | 0.032779 | 0.032779 | 0.0 | 6.07 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 3.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.12 Other | | 0.05203 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 1845929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845929 -389.43303 -389.43303 -135.82383 -124.84411 17.964253 -300.59164 -389.43303 0 1846000 -389.43362 -389.43362 -5.6442562 -0.077494308 -7.1423151 -9.7129593 -389.43362 0 1846100 -389.43366 -389.43366 -0.15570511 -0.15865199 -0.11653976 -0.19192358 -389.43366 0 1846200 -389.43366 -389.43366 -0.096331948 -0.075609066 -1.2267284 1.0133416 -389.43366 0 1846300 -389.43366 -389.43366 0.10914566 0.14464598 0.0012497838 0.18154122 -389.43366 0 1846400 -389.43366 -389.43366 0.0044014584 0.0063480038 -0.011289949 0.018146321 -389.43366 0 1846500 -389.43366 -389.43366 -0.054857075 -0.027814115 -0.062583313 -0.074173798 -389.43366 0 1846600 -389.43366 -389.43366 -1.9702193e-05 -0.00064596273 -0.0028609156 0.0034477717 -389.43366 0 1846700 -389.43366 -389.43366 -0.00053649591 -0.0034266389 -0.008505201 0.010322352 -389.43366 0 1846800 -389.43366 -389.43366 -5.7969717e-07 1.6160583e-05 -3.7577069e-05 1.9677394e-05 -389.43366 0 1846900 -389.43366 -389.43366 1.4495976e-08 1.709718e-08 1.3253244e-08 1.3137504e-08 -389.43366 0 1847000 -389.43366 -389.43366 -5.3177662e-09 -5.4833973e-09 -5.3512862e-09 -5.118615e-09 -389.43366 0 1847046 -389.43366 -389.43366 -1.2521517e-09 -1.4026326e-09 -1.0559191e-09 -1.2979034e-09 -389.43366 0 Loop time of 0.624666 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433025799 -389.433664861 -389.433664861 Force two-norm initial, final = 0.389317 3.9358e-12 Force max component initial, final = 0.357313 1.66683e-12 Final line search alpha, max atom move = 1 1.66683e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 83.18 Neigh | 0.022155 | 0.022155 | 0.022155 | 0.0 | 3.55 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 3.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.06111 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14260 ave 14260 max 14260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14260 Ave neighs/atom = 122.931 Neighbor list builds = 78 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 : 1847046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847046 -389.38385 -389.38385 -55.100336 -122.22385 12.426978 -55.504135 -389.38385 0 1847100 -389.38415 -389.38415 0.055403198 0.066169596 0.028151276 0.071888722 -389.38415 0 1847200 -389.38415 -389.38415 0.00020992408 -0.0014724648 0.002398354 -0.00029611696 -389.38415 0 1847300 -389.38415 -389.38415 0.0079822859 0.013185527 0.003014869 0.007746462 -389.38415 0 1847400 -389.38415 -389.38415 -0.0069876069 -0.017590393 0.0019288155 -0.0053012437 -389.38415 0 1847500 -389.38415 -389.38415 -1.6247277e-06 1.2772909e-05 9.5491184e-06 -2.719621e-05 -389.38415 0 1847600 -389.38415 -389.38415 1.0523783e-08 1.0244532e-08 2.5200988e-08 -3.8741725e-09 -389.38415 0 1847700 -389.38415 -389.38415 -1.9394974e-08 -1.7496685e-08 -1.3300542e-08 -2.7387694e-08 -389.38415 0 1847759 -389.38415 -389.38415 -1.545587e-09 5.6663529e-10 -1.1218097e-08 6.014701e-09 -389.38415 0 Loop time of 0.384303 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383854694 -389.384153869 -389.384153869 Force two-norm initial, final = 0.174273 1.54828e-11 Force max component initial, final = 0.145248 1.33291e-11 Final line search alpha, max atom move = 1 1.33291e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33148 | 0.33148 | 0.33148 | 0.0 | 86.25 Neigh | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.30 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.03875 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 1847759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847759 -389.30637 -389.30637 88.825534 -38.562315 12.344274 292.69464 -389.30637 0 1847800 -389.30858 -389.30858 -2.599472 -4.8614636 -2.9026841 -0.034268341 -389.30858 0 1847900 -389.30864 -389.30864 -1.3426399 -1.2207248 -0.77346094 -2.033734 -389.30864 0 1848000 -389.30864 -389.30864 -0.5943136 -0.65150085 -0.49900404 -0.6324359 -389.30864 0 1848100 -389.30864 -389.30864 -0.1184072 -0.11240092 -0.13306665 -0.10975403 -389.30864 0 1848200 -389.30864 -389.30864 -0.04757955 -0.085849026 -0.096598774 0.03970915 -389.30864 0 1848300 -389.30864 -389.30864 -0.092877581 -0.049351445 -0.082920916 -0.14636038 -389.30864 0 1848400 -389.30864 -389.30864 -0.069749847 -0.046256939 -0.04882043 -0.11417217 -389.30864 0 1848500 -389.30864 -389.30864 0.020891501 0.021146728 0.02708465 0.014443126 -389.30864 0 1848600 -389.30864 -389.30864 -7.5205221e-06 -4.7292038e-06 -3.2009162e-05 1.41768e-05 -389.30864 0 1848700 -389.30864 -389.30864 -1.5684466e-06 -4.0170803e-05 -4.0644298e-05 7.6109762e-05 -389.30864 0 1848800 -389.30864 -389.30864 -9.1066325e-09 -2.2435979e-08 -3.7802165e-08 3.2918247e-08 -389.30864 0 1848900 -389.30864 -389.30864 -5.8060349e-09 -1.2213951e-08 3.4223597e-09 -8.626513e-09 -389.30864 0 1849000 -389.30864 -389.30864 -6.1415102e-09 -1.172491e-08 2.9720538e-09 -9.6716745e-09 -389.30864 0 1849002 -389.30864 -389.30864 2.4511364e-08 3.6048366e-08 6.5724223e-09 3.0913303e-08 -389.30864 0 Loop time of 0.689763 on 1 procs for 1243 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 = -389.306367898 -389.308640596 -389.308640596 Force two-norm initial, final = 0.389422 5.82072e-11 Force max component initial, final = 0.34781 4.28546e-11 Final line search alpha, max atom move = 1 4.28546e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57897 | 0.57897 | 0.57897 | 0.0 | 83.94 Neigh | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.71 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.31 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.13 Other | | 0.06819 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1849002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849002 -389.20754 -389.20754 192.00969 42.772322 24.957486 508.29926 -389.20754 0 1849100 -389.2117 -389.2117 -9.3496301 -14.607897 -11.980033 -1.4609607 -389.2117 0 1849200 -389.21171 -389.21171 0.032020158 -0.013677564 -0.25318582 0.36292385 -389.21171 0 1849300 -389.21171 -389.21171 0.089948774 0.11117152 0.073336373 0.085338429 -389.21171 0 1849400 -389.21171 -389.21171 0.00093668615 6.0868323e-06 0.00083699164 0.00196698 -389.21171 0 1849500 -389.21171 -389.21171 0.00012746669 0.00017930116 0.00014418034 5.8918573e-05 -389.21171 0 1849600 -389.21171 -389.21171 -5.8575791e-08 4.5008457e-07 -1.7610687e-07 -4.4970507e-07 -389.21171 0 1849700 -389.21171 -389.21171 1.1239674e-08 1.3032662e-08 1.3149311e-08 7.5370501e-09 -389.21171 0 1849800 -389.21171 -389.21171 -2.3527978e-08 -2.7545074e-08 -3.6555159e-08 -6.4837009e-09 -389.21171 0 1849865 -389.21171 -389.21171 -1.3948846e-09 -2.1408992e-09 -1.2461912e-09 -7.9756329e-10 -389.21171 0 Loop time of 0.491606 on 1 procs for 863 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207541388 -389.211714137 -389.211714137 Force two-norm initial, final = 0.652304 4.06759e-12 Force max component initial, final = 0.604123 2.54558e-12 Final line search alpha, max atom move = 1 2.54558e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40086 | 0.40086 | 0.40086 | 0.0 | 81.54 Neigh | 0.02625 | 0.02625 | 0.02625 | 0.0 | 5.34 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 3.42 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.04696 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849865 -389.09542 -389.09542 314.18406 182.85054 71.45417 688.24748 -389.09542 0 1849900 -389.10177 -389.10177 14.04749 10.802478 11.09663 20.243362 -389.10177 0 1850000 -389.10199 -389.10199 1.0310337 -0.042449181 2.8316765 0.30387375 -389.10199 0 1850100 -389.102 -389.102 -2.9394212 -2.4489252 -1.5948471 -4.7744912 -389.102 0 1850200 -389.102 -389.102 0.1337156 0.29076727 0.0030224485 0.10735709 -389.102 0 1850300 -389.102 -389.102 -0.0068798558 -0.0094597816 -0.0047965104 -0.0063832753 -389.102 0 1850400 -389.102 -389.102 -0.00015346758 -0.00023148141 0.00012229436 -0.00035121569 -389.102 0 1850500 -389.102 -389.102 -2.5225299e-05 -7.2694579e-05 7.9219334e-05 -8.2200653e-05 -389.102 0 1850600 -389.102 -389.102 9.9226832e-06 1.6425635e-05 -3.6410859e-06 1.69835e-05 -389.102 0 1850700 -389.102 -389.102 5.0451293e-08 1.829574e-07 2.4621922e-07 -2.7782274e-07 -389.102 0 1850800 -389.102 -389.102 -1.634037e-09 -3.2599982e-09 1.3738726e-10 -1.7794999e-09 -389.102 0 1850853 -389.102 -389.102 2.3362189e-09 2.3529975e-09 2.3110442e-09 2.344615e-09 -389.102 0 Loop time of 0.562376 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095416921 -389.1019997 -389.1019997 Force two-norm initial, final = 0.901607 6.5543e-12 Force max component initial, final = 0.818202 2.79868e-12 Final line search alpha, max atom move = 1 2.79868e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45991 | 0.45991 | 0.45991 | 0.0 | 81.78 Neigh | 0.028297 | 0.028297 | 0.028297 | 0.0 | 5.03 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 3.40 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.13 Other | | 0.05419 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14380 Ave neighs/atom = 123.966 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 : 1850853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850853 -388.98133 -388.98133 455.7366 359.71061 153.80306 853.69613 -388.98133 0 1850900 -388.99025 -388.99025 7.5816421 -40.833991 41.103816 22.475101 -388.99025 0 1851000 -388.99056 -388.99056 0.85717193 1.4790873 1.8262746 -0.73384613 -388.99056 0 1851100 -388.99057 -388.99057 0.031698679 -0.12353498 0.56710101 -0.34847 -388.99057 0 1851200 -388.99057 -388.99057 0.19201972 -0.37506366 -0.035169487 0.9862923 -388.99057 0 1851300 -388.99057 -388.99057 -0.013115233 0.13055533 -0.065543441 -0.10435758 -388.99057 0 1851353 -388.99057 -388.99057 0.0011631336 -0.0015048029 0.012382378 -0.0073881746 -388.99057 0 Loop time of 0.29867 on 1 procs for 500 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98132983 -388.990572385 -388.990572385 Force two-norm initial, final = 1.1686 1.74099e-05 Force max component initial, final = 1.01532 1.47345e-05 Final line search alpha, max atom move = 1 1.47345e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23311 | 0.23311 | 0.23311 | 0.0 | 78.05 Neigh | 0.02651 | 0.02651 | 0.02651 | 0.0 | 8.88 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 3.60 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.02788 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14348 ave 14348 max 14348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14348 Ave neighs/atom = 123.69 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 : 1851353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851353 -388.87375 -388.87375 410.34802 271.84851 99.668281 859.52726 -388.87375 0 1851400 -388.88258 -388.88258 50.308969 108.01854 46.620921 -3.7125478 -388.88258 0 1851500 -388.88298 -388.88298 -8.0898199 -6.5892261 -9.8807922 -7.7994414 -388.88298 0 1851600 -388.88298 -388.88298 -0.25202848 -0.64028652 0.27623633 -0.39203525 -388.88298 0 1851700 -388.88298 -388.88298 -0.50940141 -1.0218043 -0.34279151 -0.16360843 -388.88298 0 1851800 -388.88298 -388.88298 0.021303432 -0.040573801 0.022185187 0.082298909 -388.88298 0 1851900 -388.88298 -388.88298 0.008996039 0.0085407392 0.010555699 0.0078916784 -388.88298 0 1852000 -388.88298 -388.88298 -3.745315e-06 0.00087702161 0.00034818601 -0.0012364436 -388.88298 0 1852100 -388.88298 -388.88298 -2.7799559e-07 -3.5341091e-07 -3.0396701e-07 -1.7660885e-07 -388.88298 0 1852200 -388.88298 -388.88298 2.1319217e-07 2.1990873e-07 1.6822097e-07 2.5144683e-07 -388.88298 0 1852245 -388.88298 -388.88298 -1.5155265e-08 -1.6357398e-08 -1.8277538e-08 -1.0830859e-08 -388.88298 0 Loop time of 0.510831 on 1 procs for 892 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 = -388.873749188 -388.882981764 -388.882981764 Force two-norm initial, final = 1.13 3.58418e-11 Force max component initial, final = 1.02288 2.17633e-11 Final line search alpha, max atom move = 1 2.17633e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41499 | 0.41499 | 0.41499 | 0.0 | 81.24 Neigh | 0.027665 | 0.027665 | 0.027665 | 0.0 | 5.42 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 3.48 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.04964 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1852245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852245 -388.76945 -388.76945 409.61622 269.62288 90.071747 869.15404 -388.76945 0 1852300 -388.77907 -388.77907 -23.080782 -11.404421 -54.33295 -3.5049755 -388.77907 0 1852400 -388.7796 -388.7796 -3.423291 -3.348991 -3.6304662 -3.2904158 -388.7796 0 1852500 -388.77963 -388.77963 0.23285501 0.29674669 0.25937595 0.14244237 -388.77963 0 1852600 -388.77963 -388.77963 0.015511482 0.0018104937 0.070355209 -0.025631257 -388.77963 0 1852700 -388.77963 -388.77963 0.0032466627 0.0028649141 0.0041762509 0.0026988231 -388.77963 0 1852800 -388.77963 -388.77963 0.00032819158 0.00037906783 0.00028496867 0.00032053824 -388.77963 0 1852900 -388.77963 -388.77963 1.3142124e-06 7.774417e-07 1.2851567e-06 1.8800388e-06 -388.77963 0 1853000 -388.77963 -388.77963 -4.837601e-08 -4.1568549e-08 -6.2679155e-08 -4.0880325e-08 -388.77963 0 1853073 -388.77963 -388.77963 2.725159e-09 -2.6205307e-09 1.4936376e-09 9.30237e-09 -388.77963 0 Loop time of 0.486866 on 1 procs for 828 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 = -388.769445166 -388.779632901 -388.779632901 Force two-norm initial, final = 1.13728 1.20715e-11 Force max component initial, final = 1.03493 1.10756e-11 Final line search alpha, max atom move = 1 1.10756e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38572 | 0.38572 | 0.38572 | 0.0 | 79.23 Neigh | 0.036933 | 0.036933 | 0.036933 | 0.0 | 7.59 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 3.54 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.13 Other | | 0.04624 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853073 -388.67812 -388.67812 478.3165 392.1738 148.28678 894.48892 -388.67812 0 1853100 -388.69007 -388.69007 -173.18813 -50.875975 -218.66083 -250.0276 -388.69007 0 1853200 -388.69136 -388.69136 -2.1439896 -17.448105 4.8829226 6.1332137 -388.69136 0 1853300 -388.69142 -388.69142 0.74985507 2.4736436 -0.61833046 0.39425208 -388.69142 0 1853400 -388.69142 -388.69142 2.1734121 3.2330754 0.69722974 2.5899313 -388.69142 0 1853500 -388.69143 -388.69143 -0.27798247 -0.61239864 0.26830669 -0.48985547 -388.69143 0 1853600 -388.69143 -388.69143 -0.11448011 -0.1234906 -0.10699813 -0.11295159 -388.69143 0 1853700 -388.69143 -388.69143 -0.071337415 -0.17631275 0.053516864 -0.091216362 -388.69143 0 1853800 -388.69143 -388.69143 -0.0031080865 -0.0057230716 -0.0023457705 -0.0012554174 -388.69143 0 1853900 -388.69143 -388.69143 -0.0045032011 -0.0051711924 -0.0047814925 -0.0035569183 -388.69143 0 1853909 -388.69143 -388.69143 -0.00026758455 -0.00056267696 0.00051796074 -0.00075803742 -388.69143 0 Loop time of 0.476499 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678115808 -388.691427933 -388.691427933 Force two-norm initial, final = 1.22188 2.73967e-06 Force max component initial, final = 1.06582 9.03168e-07 Final line search alpha, max atom move = 1 9.03168e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38313 | 0.38313 | 0.38313 | 0.0 | 80.41 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 6.33 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04568 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853909 -388.61532 -388.61532 462.49185 433.12847 207.7347 746.61237 -388.61532 0 1854000 -388.63189 -388.63189 1.9297644 -57.631224 -18.748454 82.168971 -388.63189 0 1854100 -388.63316 -388.63316 -12.938595 -67.949857 15.377357 13.756715 -388.63316 0 1854200 -388.63326 -388.63326 3.2911371 -0.83547056 5.7207601 4.9881219 -388.63326 0 1854300 -388.63328 -388.63328 -0.55044333 -0.17661537 0.36788044 -1.8425951 -388.63328 0 1854400 -388.63328 -388.63328 0.50421495 0.47268779 0.30966726 0.7302898 -388.63328 0 1854500 -388.63328 -388.63328 0.14541137 0.15658185 0.22306645 0.056585796 -388.63328 0 1854600 -388.63328 -388.63328 0.35072404 0.34988438 0.441722 0.26056575 -388.63328 0 1854700 -388.63328 -388.63328 -0.040695348 0.26021351 -0.18607557 -0.19622398 -388.63328 0 1854800 -388.63328 -388.63328 0.17340379 0.11071896 0.21885384 0.19063856 -388.63328 0 1854900 -388.63328 -388.63328 -0.067730499 -0.15182231 -0.0026028194 -0.048766368 -388.63328 0 1855000 -388.63328 -388.63328 -0.20432736 -0.46068078 -0.051466081 -0.10083522 -388.63328 0 1855100 -388.63328 -388.63328 -0.0063096245 -0.0075324107 -0.0070278079 -0.004368655 -388.63328 0 1855200 -388.63328 -388.63328 -0.034071304 -0.013084815 -0.051315336 -0.037813759 -388.63328 0 1855300 -388.63328 -388.63328 -0.00095255315 0.00075357395 -0.0029021994 -0.00070903401 -388.63328 0 1855400 -388.63328 -388.63328 -4.3951253e-06 -9.656284e-06 2.9352925e-06 -6.4643845e-06 -388.63328 0 1855500 -388.63328 -388.63328 6.6635261e-08 1.264427e-07 3.1818011e-08 4.1645077e-08 -388.63328 0 1855591 -388.63328 -388.63328 2.9418285e-10 2.5175214e-09 -6.3704402e-10 -9.9792883e-10 -388.63328 0 Loop time of 0.948662 on 1 procs for 1682 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 = -388.615323452 -388.633281252 -388.633281252 Force two-norm initial, final = 1.09564 7.05428e-12 Force max component initial, final = 0.890523 3.01043e-12 Final line search alpha, max atom move = 1 3.01043e-12 Iterations, force evaluations = 1682 3364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76658 | 0.76658 | 0.76658 | 0.0 | 80.81 Neigh | 0.055364 | 0.055364 | 0.055364 | 0.0 | 5.84 Comm | 0.033056 | 0.033056 | 0.033056 | 0.0 | 3.48 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.13 Other | | 0.09223 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14174 Ave neighs/atom = 122.19 Neighbor list builds = 193 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855591 -388.59977 -388.59977 357.0031 395.13315 215.71573 460.16042 -388.59977 0 1855600 -388.60628 -388.60628 183.88305 599.62091 282.5748 -330.54654 -388.60628 0 1855700 -388.61505 -388.61505 38.564056 50.93549 44.687761 20.068918 -388.61505 0 1855800 -388.61551 -388.61551 -4.9217294 -4.6921258 -5.6240801 -4.4489823 -388.61551 0 1855900 -388.61552 -388.61552 -1.2207862 -0.81486007 -1.6411565 -1.206342 -388.61552 0 1856000 -388.61552 -388.61552 1.5166931 1.5815305 1.5470423 1.4215065 -388.61552 0 1856100 -388.61552 -388.61552 -0.3274767 -0.41659608 -0.35949216 -0.20634186 -388.61552 0 1856200 -388.61552 -388.61552 -0.13602017 -0.23112547 -0.005805908 -0.17112914 -388.61552 0 1856300 -388.61552 -388.61552 -0.097651371 -0.1241296 -0.048638755 -0.12018576 -388.61552 0 1856400 -388.61552 -388.61552 0.057087387 -0.058000767 0.20759735 0.021665574 -388.61552 0 1856500 -388.61552 -388.61552 0.099010867 0.05503739 0.17361188 0.068383328 -388.61552 0 1856600 -388.61552 -388.61552 0.017430865 0.0084787313 0.033753999 0.010059865 -388.61552 0 1856700 -388.61552 -388.61552 -0.0044422356 0.00079833749 -0.0094325144 -0.0046925299 -388.61552 0 1856800 -388.61552 -388.61552 -5.5425228e-05 -0.00011887276 -7.7424908e-05 3.0021987e-05 -388.61552 0 1856900 -388.61552 -388.61552 4.9769846e-07 4.6663453e-07 -2.6435747e-07 1.2908183e-06 -388.61552 0 1856992 -388.61552 -388.61552 4.2169828e-09 6.1380666e-09 4.8426235e-09 1.6702584e-09 -388.61552 0 Loop time of 0.794967 on 1 procs for 1401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599770929 -388.615524686 -388.615524686 Force two-norm initial, final = 0.797013 1.33558e-11 Force max component initial, final = 0.550071 7.34973e-12 Final line search alpha, max atom move = 1 7.34973e-12 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64592 | 0.64592 | 0.64592 | 0.0 | 81.25 Neigh | 0.0435 | 0.0435 | 0.0435 | 0.0 | 5.47 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 3.45 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.13 Other | | 0.07695 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856992 -388.6134 -388.6134 457.54285 508.65289 122.61965 741.356 -388.6134 0 1857000 -388.61894 -388.61894 82.928361 90.208923 75.321987 83.254172 -388.61894 0 1857100 -388.63128 -388.63128 2.9852171 4.4443154 3.4161102 1.0952257 -388.63128 0 1857200 -388.6315 -388.6315 -6.4942402 -9.9496692 -2.4407963 -7.092255 -388.6315 0 1857300 -388.63151 -388.63151 -0.16809594 -0.098492819 -0.24025468 -0.16554032 -388.63151 0 1857400 -388.63151 -388.63151 -0.1166949 -0.058704795 -0.14140433 -0.14997558 -388.63151 0 1857500 -388.63151 -388.63151 -0.12650636 0.016143367 -0.29257279 -0.10308966 -388.63151 0 1857600 -388.63151 -388.63151 -0.0087860788 -0.0093418517 -0.006715095 -0.01030129 -388.63151 0 1857700 -388.63151 -388.63151 -0.00031162345 -0.00011746924 -0.00053976433 -0.00027763677 -388.63151 0 1857800 -388.63151 -388.63151 6.8687627e-05 6.6663597e-05 7.5522326e-05 6.3876956e-05 -388.63151 0 1857900 -388.63151 -388.63151 -2.8852491e-07 -2.4538743e-07 -3.4269487e-07 -2.7749245e-07 -388.63151 0 1858000 -388.63151 -388.63151 1.1662066e-08 4.764584e-09 6.2264798e-08 -3.2043183e-08 -388.63151 0 1858100 -388.63151 -388.63151 -6.3148344e-09 -6.912435e-09 -6.2990006e-09 -5.7330675e-09 -388.63151 0 1858143 -388.63151 -388.63151 -7.0092862e-09 -1.2889457e-09 -1.3860374e-08 -5.8785395e-09 -388.63151 0 Loop time of 0.65065 on 1 procs for 1151 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 = -388.613400838 -388.631508588 -388.631508588 Force two-norm initial, final = 1.10268 1.85284e-11 Force max component initial, final = 0.887765 1.66382e-11 Final line search alpha, max atom move = 1 1.66382e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52826 | 0.52826 | 0.52826 | 0.0 | 81.19 Neigh | 0.036013 | 0.036013 | 0.036013 | 0.0 | 5.53 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 3.45 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.13 Other | | 0.06294 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858143 -388.65503 -388.65503 234.71905 280.79001 76.875599 346.49155 -388.65503 0 1858200 -388.65716 -388.65716 -40.285089 -35.975394 -36.097975 -48.781899 -388.65716 0 1858300 -388.65731 -388.65731 -1.79824 -8.0982846 2.6898436 0.013721112 -388.65731 0 1858400 -388.65731 -388.65731 -0.64635775 -0.86847206 -0.81742096 -0.25318023 -388.65731 0 1858500 -388.65731 -388.65731 -0.19152635 -0.22411268 -1.2296714 0.87920507 -388.65731 0 1858600 -388.65731 -388.65731 0.0050532287 0.052078642 -0.028024396 -0.0088945605 -388.65731 0 1858700 -388.65731 -388.65731 -0.022070834 -0.026318802 -0.021649113 -0.018244587 -388.65731 0 1858800 -388.65731 -388.65731 0.05621122 0.053164189 0.077034195 0.038435275 -388.65731 0 1858900 -388.65731 -388.65731 -0.00099153235 -0.023488653 0.0087318685 0.011782188 -388.65731 0 1859000 -388.65731 -388.65731 0.0006099236 0.00015734238 0.00078513295 0.00088729547 -388.65731 0 1859100 -388.65731 -388.65731 4.9613601e-07 6.1419473e-07 7.2745256e-07 1.4676074e-07 -388.65731 0 1859200 -388.65731 -388.65731 6.1043956e-09 1.1253121e-08 2.8456392e-09 4.2144265e-09 -388.65731 0 1859300 -388.65731 -388.65731 1.1300529e-08 2.0618848e-08 1.3809693e-08 -5.2695502e-10 -388.65731 0 1859322 -388.65731 -388.65731 9.0497138e-09 9.1768237e-09 1.1678408e-08 6.2939098e-09 -388.65731 0 Loop time of 0.654626 on 1 procs for 1179 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 = -388.655030965 -388.65731401 -388.65731401 Force two-norm initial, final = 0.551289 2.06606e-11 Force max component initial, final = 0.415762 1.40223e-11 Final line search alpha, max atom move = 1 1.40223e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54102 | 0.54102 | 0.54102 | 0.0 | 82.65 Neigh | 0.025834 | 0.025834 | 0.025834 | 0.0 | 3.95 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 3.40 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.13 Other | | 0.06453 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1859322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859322 -388.67442 -388.67442 157.19544 184.07402 55.380408 232.1319 -388.67442 0 1859400 -388.6753 -388.6753 -2.1236236 -2.7537187 -0.1189091 -3.4982431 -388.6753 0 1859500 -388.67532 -388.67532 0.42877678 0.94763663 0.5375598 -0.19886609 -388.67532 0 1859600 -388.67532 -388.67532 0.41210528 0.58749531 0.46932043 0.17950009 -388.67532 0 1859700 -388.67532 -388.67532 -0.02652747 0.014043046 -0.1135862 0.01996074 -388.67532 0 1859800 -388.67532 -388.67532 -0.1326882 -0.016477402 -0.23699708 -0.14459012 -388.67532 0 1859900 -388.67532 -388.67532 -0.086675408 -0.13622043 -0.063733477 -0.060072315 -388.67532 0 1859966 -388.67532 -388.67532 -0.014966302 -0.036564138 0.027063644 -0.035398413 -388.67532 0 Loop time of 0.374632 on 1 procs for 644 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 = -388.674418385 -388.67532369 -388.67532369 Force two-norm initial, final = 0.367174 8.59961e-05 Force max component initial, final = 0.2787 4.39086e-05 Final line search alpha, max atom move = 1 4.39086e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29611 | 0.29611 | 0.29611 | 0.0 | 79.04 Neigh | 0.028483 | 0.028483 | 0.028483 | 0.0 | 7.60 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 3.59 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.12 Other | | 0.03606 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 96 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 : 1859966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859966 -388.68148 -388.68148 56.503169 66.467334 20.092566 82.949606 -388.68148 0 1860000 -388.68158 -388.68158 -3.2977179 -8.9918759 4.1909546 -5.0922325 -388.68158 0 1860100 -388.68159 -388.68159 0.18953784 0.5117115 -0.31802449 0.37492653 -388.68159 0 1860200 -388.68159 -388.68159 0.045371029 0.22669453 0.11502745 -0.20560889 -388.68159 0 1860300 -388.68159 -388.68159 0.33430557 0.41003483 0.34855469 0.24432719 -388.68159 0 1860400 -388.68159 -388.68159 0.013585749 0.013777735 0.01477366 0.012205851 -388.68159 0 1860500 -388.68159 -388.68159 0.00045337672 0.00068171964 0.00039021058 0.00028819995 -388.68159 0 1860600 -388.68159 -388.68159 7.4910964e-05 -8.1758119e-05 -1.6029632e-05 0.00032252064 -388.68159 0 1860700 -388.68159 -388.68159 -4.9700889e-06 1.2726839e-06 -1.0695929e-05 -5.4870216e-06 -388.68159 0 1860800 -388.68159 -388.68159 2.3435717e-08 2.3435602e-08 -8.5108785e-08 1.3198033e-07 -388.68159 0 1860900 -388.68159 -388.68159 6.213799e-10 -1.632207e-09 7.4866382e-10 2.7476829e-09 -388.68159 0 1860975 -388.68159 -388.68159 -1.1100766e-09 -7.9328181e-10 -9.1970115e-10 -1.6172467e-09 -388.68159 0 Loop time of 0.534614 on 1 procs for 1009 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 = -388.681483929 -388.681594889 -388.681594889 Force two-norm initial, final = 0.131786 3.04004e-12 Force max component initial, final = 0.0996252 1.94243e-12 Final line search alpha, max atom move = 1 1.94243e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45514 | 0.45514 | 0.45514 | 0.0 | 85.13 Neigh | 0.0046146 | 0.0046146 | 0.0046146 | 0.0 | 0.86 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 3.38 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.14 Other | | 0.05595 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860975 -388.6748 -388.6748 -59.940709 -70.897444 -21.293559 -87.631122 -388.6748 0 1861000 -388.67491 -388.67491 -30.216894 -28.973115 -42.743944 -18.933622 -388.67491 0 1861100 -388.67492 -388.67492 -0.24925396 -0.33508373 -0.2849549 -0.12772326 -388.67492 0 1861200 -388.67493 -388.67493 0.030544065 0.031880565 0.035914907 0.023836723 -388.67493 0 1861300 -388.67493 -388.67493 0.0039541796 -0.010376898 0.03265097 -0.010411534 -388.67493 0 1861400 -388.67493 -388.67493 6.2110323e-07 -1.5650142e-05 9.4024567e-05 -7.6511115e-05 -388.67493 0 1861500 -388.67493 -388.67493 2.1899699e-08 1.5043455e-08 2.5368873e-08 2.5286769e-08 -388.67493 0 1861583 -388.67493 -388.67493 4.3346323e-08 4.9563424e-08 3.5879964e-08 4.4595581e-08 -388.67493 0 Loop time of 0.326084 on 1 procs for 608 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 = -388.674801121 -388.674925086 -388.674925086 Force two-norm initial, final = 0.139737 9.15241e-11 Force max component initial, final = 0.105261 5.95301e-11 Final line search alpha, max atom move = 1 5.95301e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27483 | 0.27483 | 0.27483 | 0.0 | 84.28 Neigh | 0.0058882 | 0.0058882 | 0.0058882 | 0.0 | 1.81 Comm | 0.011121 | 0.011121 | 0.011121 | 0.0 | 3.41 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.14 Other | | 0.03372 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861583 -388.65575 -388.65575 -149.45148 -178.2264 -53.202105 -216.92594 -388.65575 0 1861600 -388.65639 -388.65639 4.3030469 2.1933958 3.9949823 6.7207626 -388.65639 0 1861700 -388.6566 -388.6566 1.7565668 3.2216138 1.3897214 0.65836512 -388.6566 0 1861800 -388.6566 -388.6566 0.76901797 0.6432057 0.53212037 1.1317278 -388.6566 0 1861900 -388.6566 -388.6566 0.46499263 1.1241948 0.076555847 0.19422727 -388.6566 0 1862000 -388.6566 -388.6566 -0.01236921 0.0038212166 -0.013284246 -0.027644599 -388.6566 0 1862100 -388.6566 -388.6566 -0.050464112 -0.043238139 -0.056205493 -0.051948703 -388.6566 0 1862200 -388.6566 -388.6566 -0.00020163566 -0.00025917225 -0.00021847797 -0.00012725676 -388.6566 0 1862292 -388.6566 -388.6566 4.4041591e-06 -2.6827074e-06 -0.00015909235 0.00017498753 -388.6566 0 Loop time of 0.383765 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 = -388.655752041 -388.656602239 -388.656602239 Force two-norm initial, final = 0.347982 2.89304e-07 Force max component initial, final = 0.260533 2.10144e-07 Final line search alpha, max atom move = 1 2.10144e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31944 | 0.31944 | 0.31944 | 0.0 | 83.24 Neigh | 0.011982 | 0.011982 | 0.011982 | 0.0 | 3.12 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 3.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03866 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1862292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862292 -388.62874 -388.62874 -201.63016 -236.42052 -72.486119 -295.98383 -388.62874 0 1862300 -388.62966 -388.62966 7.2751802 -24.331372 42.995572 3.1613406 -388.62966 0 1862400 -388.63066 -388.63066 14.361976 32.16709 -2.541397 13.460235 -388.63066 0 1862500 -388.63067 -388.63067 -0.98884266 -1.6720528 -1.1730292 -0.12144601 -388.63067 0 1862600 -388.63067 -388.63067 -0.25240671 0.27508237 -1.6592774 0.62697492 -388.63067 0 1862700 -388.63068 -388.63068 -0.0077817775 -0.012382584 0.02362648 -0.034589228 -388.63068 0 1862800 -388.63068 -388.63068 0.0012078291 0.001234314 0.0011378082 0.0012513651 -388.63068 0 1862900 -388.63068 -388.63068 -1.7136127e-05 -2.0310787e-05 -1.517122e-05 -1.5926375e-05 -388.63068 0 1863000 -388.63068 -388.63068 -6.4685594e-08 -2.9451767e-07 -2.9279509e-07 3.9325598e-07 -388.63068 0 1863100 -388.63068 -388.63068 1.9886449e-07 5.7542206e-08 3.3303131e-07 2.0601996e-07 -388.63068 0 1863200 -388.63068 -388.63068 5.890983e-09 1.5511801e-08 -1.2923734e-09 3.4535211e-09 -388.63068 0 1863213 -388.63068 -388.63068 -1.3909591e-09 -2.0135684e-09 -9.4246714e-10 -1.2168416e-09 -388.63068 0 Loop time of 0.498083 on 1 procs for 921 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 = -388.628738793 -388.630675254 -388.630675254 Force two-norm initial, final = 0.469802 4.41929e-12 Force max component initial, final = 0.355356 2.41661e-12 Final line search alpha, max atom move = 1 2.41661e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4174 | 0.4174 | 0.4174 | 0.0 | 83.80 Neigh | 0.012435 | 0.012435 | 0.012435 | 0.0 | 2.50 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 3.38 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.05066 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1863213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863213 -388.60416 -388.60416 -362.29169 -529.85034 -81.029131 -475.99559 -388.60416 0 1863300 -388.61014 -388.61014 -22.934871 -14.020219 11.495563 -66.279958 -388.61014 0 1863400 -388.61036 -388.61036 -0.62512397 -3.8890484 1.5006617 0.51301483 -388.61036 0 1863500 -388.61036 -388.61036 -0.39788959 -0.36682268 -0.4309605 -0.39588559 -388.61036 0 1863600 -388.61036 -388.61036 -0.4219214 -0.71722095 -0.5001175 -0.048425757 -388.61036 0 1863700 -388.61036 -388.61036 -0.24071314 0.13193802 -0.47256619 -0.38151124 -388.61036 0 1863800 -388.61036 -388.61036 -0.018441383 0.09813459 -0.2243684 0.070909657 -388.61036 0 1863900 -388.61036 -388.61036 -0.056758962 -0.068949893 -0.030615525 -0.070711468 -388.61036 0 1864000 -388.61036 -388.61036 8.8554573e-05 0.00012029199 -0.0001026506 0.00024802232 -388.61036 0 1864054 -388.61036 -388.61036 0.00024069629 0.00021995654 0.00027701216 0.00022512016 -388.61036 0 Loop time of 0.463572 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604161078 -388.610363666 -388.610363666 Force two-norm initial, final = 0.870159 6.90943e-07 Force max component initial, final = 0.635756 3.31933e-07 Final line search alpha, max atom move = 1 3.31933e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37935 | 0.37935 | 0.37935 | 0.0 | 81.83 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 4.66 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.47 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.13 Other | | 0.04585 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1864054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864054 -388.59632 -388.59632 -383.05309 -417.4076 -163.47659 -568.27509 -388.59632 0 1864100 -388.62126 -388.62126 258.52783 210.96309 265.58728 299.03312 -388.62126 0 1864200 -388.63681 -388.63681 55.463066 94.626477 49.393712 22.369008 -388.63681 0 1864300 -388.63773 -388.63773 3.0002632 4.5445458 -3.9808113 8.4370552 -388.63773 0 1864400 -388.63775 -388.63775 2.2106266 1.8404526 2.7379894 2.0534378 -388.63775 0 1864500 -388.63776 -388.63776 0.0060770234 0.016460074 -0.040449957 0.042220953 -388.63776 0 1864552 -388.63776 -388.63776 0.059933602 0.050133938 0.068252173 0.061414694 -388.63776 0 Loop time of 0.331156 on 1 procs for 498 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 = -388.596317549 -388.637755869 -388.637755869 Force two-norm initial, final = 0.881547 0.000129528 Force max component initial, final = 0.681109 8.1522e-05 Final line search alpha, max atom move = 1 8.1522e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22562 | 0.22562 | 0.22562 | 0.0 | 68.13 Neigh | 0.063758 | 0.063758 | 0.063758 | 0.0 | 19.25 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 4.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.02779 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 227 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864552 -388.68334 -388.68334 -488.75301 -411.84489 -240.33484 -814.07931 -388.68334 0 1864600 -388.69695 -388.69695 -87.021417 -96.01598 -6.4305715 -158.6177 -388.69695 0 1864700 -388.69834 -388.69834 3.6412026 4.3818137 4.332226 2.209568 -388.69834 0 1864800 -388.69835 -388.69835 -1.7312389 -1.9805201 0.15951254 -3.3727093 -388.69835 0 1864900 -388.69835 -388.69835 -0.26596108 -0.25952822 -0.38985345 -0.14850157 -388.69835 0 1865000 -388.69835 -388.69835 -0.064303215 -0.061239759 0.10567026 -0.23734015 -388.69835 0 1865100 -388.69835 -388.69835 -0.00027868769 0.00016985525 -0.0041242381 0.0031183197 -388.69835 0 1865138 -388.69835 -388.69835 0.00038084976 0.00034538495 0.00036931955 0.00042784477 -388.69835 0 Loop time of 0.354868 on 1 procs for 586 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683339153 -388.698350311 -388.698350311 Force two-norm initial, final = 1.15421 1.25425e-06 Force max component initial, final = 0.972435 5.11086e-07 Final line search alpha, max atom move = 1 5.11086e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27187 | 0.27187 | 0.27187 | 0.0 | 76.61 Neigh | 0.035475 | 0.035475 | 0.035475 | 0.0 | 10.00 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 3.74 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.13 Other | | 0.03371 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14246 Ave neighs/atom = 122.81 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865138 -388.77315 -388.77315 -400.45495 -355.59758 -180.63929 -665.12799 -388.77315 0 1865200 -388.78482 -388.78482 -16.300651 -70.131662 2.3599252 18.869783 -388.78482 0 1865300 -388.78541 -388.78541 23.4592 19.640652 25.687756 25.049193 -388.78541 0 1865400 -388.78544 -388.78544 0.64832125 1.3599889 -0.60557355 1.1905484 -388.78544 0 1865500 -388.78544 -388.78544 4.1145479 6.8923004 6.4171686 -0.96582529 -388.78544 0 1865600 -388.78544 -388.78544 0.70050932 0.80472504 1.1228216 0.17398132 -388.78544 0 1865700 -388.78544 -388.78544 0.18770874 0.55654844 -0.046343494 0.052921276 -388.78544 0 1865800 -388.78544 -388.78544 0.095307516 0.052472622 0.089362519 0.14408741 -388.78544 0 1865900 -388.78544 -388.78544 0.023142978 -0.055420103 0.10896757 0.015881463 -388.78544 0 1866000 -388.78544 -388.78544 0.0099865153 0.039606132 -0.09015153 0.080504944 -388.78544 0 1866100 -388.78544 -388.78544 0.00031391644 0.0036540294 -0.076324397 0.073612117 -388.78544 0 1866200 -388.78544 -388.78544 -0.066989733 -0.056097558 -0.078971858 -0.065899782 -388.78544 0 1866300 -388.78544 -388.78544 -0.00046696675 -0.00071566498 -0.00034919186 -0.00033604342 -388.78544 0 1866400 -388.78544 -388.78544 -2.2425955e-07 -6.1380341e-07 -5.1955602e-07 4.6058078e-07 -388.78544 0 1866474 -388.78544 -388.78544 -1.2756459e-07 -1.4187175e-07 -1.2628484e-07 -1.1453718e-07 -388.78544 0 Loop time of 0.757179 on 1 procs for 1336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773147579 -388.78544108 -388.78544108 Force two-norm initial, final = 0.960359 2.64543e-10 Force max component initial, final = 0.793493 1.69081e-10 Final line search alpha, max atom move = 1 1.69081e-10 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60991 | 0.60991 | 0.60991 | 0.0 | 80.55 Neigh | 0.04521 | 0.04521 | 0.04521 | 0.0 | 5.97 Comm | 0.026821 | 0.026821 | 0.026821 | 0.0 | 3.54 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.13 Other | | 0.07415 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 155 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866474 -388.87903 -388.87903 -290.54853 -202.53296 -116.44023 -552.67239 -388.87903 0 1866500 -388.88722 -388.88722 2.7621254 -26.42362 -7.0658639 41.77586 -388.88722 0 1866600 -388.88924 -388.88924 -4.8615667 -6.6330901 -14.27491 6.3233001 -388.88924 0 1866700 -388.88939 -388.88939 -18.483338 -28.398644 -13.486683 -13.564686 -388.88939 0 1866800 -388.8894 -388.8894 0.29483224 0.23583352 0.33658356 0.31207964 -388.8894 0 1866900 -388.8894 -388.8894 -0.8007442 -0.88558279 -0.70477804 -0.81187176 -388.8894 0 1867000 -388.8894 -388.8894 -4.472667e-05 2.3168655e-05 0.00040595186 -0.00056330052 -388.8894 0 1867100 -388.8894 -388.8894 -2.2354034e-06 1.9157796e-05 -2.7944439e-06 -2.3069562e-05 -388.8894 0 1867200 -388.8894 -388.8894 -6.4412271e-08 -4.1925483e-07 4.1447263e-07 -1.8845461e-07 -388.8894 0 1867300 -388.8894 -388.8894 -4.4420078e-08 -2.4906611e-08 -4.9359859e-08 -5.8993763e-08 -388.8894 0 1867400 -388.8894 -388.8894 -1.8451268e-08 -1.0094889e-08 -2.8318179e-08 -1.6940737e-08 -388.8894 0 1867451 -388.8894 -388.8894 1.9786318e-10 -7.744714e-10 1.9151443e-09 -5.4708335e-10 -388.8894 0 Loop time of 0.580483 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.879030168 -388.889403086 -388.889403086 Force two-norm initial, final = 0.759908 2.90826e-12 Force max component initial, final = 0.658668 2.28006e-12 Final line search alpha, max atom move = 1 2.28006e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 77.33 Neigh | 0.054925 | 0.054925 | 0.054925 | 0.0 | 9.46 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 3.65 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.05465 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14275 ave 14275 max 14275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14275 Ave neighs/atom = 123.06 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867451 -388.99812 -388.99812 -378.55552 -205.97364 -91.693623 -837.99929 -388.99812 0 1867500 -389.01047 -389.01047 142.81744 174.96259 91.358141 162.13158 -389.01047 0 1867600 -389.01124 -389.01124 -2.5685018 -2.7717235 -1.8456945 -3.0880874 -389.01124 0 1867700 -389.01129 -389.01129 -2.6718742 -2.4902599 -6.7604419 1.235079 -389.01129 0 1867800 -389.01129 -389.01129 -0.71017833 -0.31479572 -1.7151533 -0.10058593 -389.01129 0 1867900 -389.0113 -389.0113 -0.053155698 -0.049590027 -0.059611006 -0.050266062 -389.0113 0 1868000 -389.0113 -389.0113 0.016260098 -0.0086621896 0.043978023 0.013464459 -389.0113 0 1868100 -389.0113 -389.0113 0.00030118186 -0.0009302272 0.0028462373 -0.0010124645 -389.0113 0 1868200 -389.0113 -389.0113 9.9212654e-06 -0.00063504733 0.00086101207 -0.00019620094 -389.0113 0 1868300 -389.0113 -389.0113 7.8191618e-08 1.8919898e-07 2.3555017e-07 -1.901743e-07 -389.0113 0 1868400 -389.0113 -389.0113 3.3165027e-08 3.8499797e-08 3.2611314e-08 2.8383968e-08 -389.0113 0 1868462 -389.0113 -389.0113 1.4136855e-08 2.3589482e-09 2.301634e-08 1.7035277e-08 -389.0113 0 Loop time of 0.574425 on 1 procs for 1011 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 = -388.998124096 -389.011296242 -389.011296242 Force two-norm initial, final = 1.07393 3.57189e-11 Force max component initial, final = 0.997791 2.73757e-11 Final line search alpha, max atom move = 1 2.73757e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45831 | 0.45831 | 0.45831 | 0.0 | 79.79 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 6.66 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.05634 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 Neighbor list builds = 135 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868462 -389.13569 -389.13569 -424.51144 -291.94952 -158.91474 -822.67006 -389.13569 0 1868500 -389.14626 -389.14626 158.5217 140.41874 135.74539 199.40098 -389.14626 0 1868600 -389.14715 -389.14715 -2.0558321 -1.6452092 -0.12785272 -4.3944345 -389.14715 0 1868700 -389.14716 -389.14716 -4.2617932 -5.0644997 -3.7814506 -3.9394293 -389.14716 0 1868800 -389.14717 -389.14717 -0.52729172 0.39955039 -1.2140861 -0.76733949 -389.14717 0 1868900 -389.14717 -389.14717 -0.0011848472 -0.01869895 0.019788295 -0.0046438869 -389.14717 0 1869000 -389.14717 -389.14717 -0.00018401221 0.00034248626 -0.00074843183 -0.00014609107 -389.14717 0 1869100 -389.14717 -389.14717 -2.1754687e-06 -5.7653713e-07 -2.6506187e-06 -3.2992504e-06 -389.14717 0 1869200 -389.14717 -389.14717 -5.97927e-07 -4.6963037e-07 -1.0276245e-06 -2.9652607e-07 -389.14717 0 1869300 -389.14717 -389.14717 2.9949686e-09 -4.4841157e-09 8.7348418e-09 4.7341797e-09 -389.14717 0 1869357 -389.14717 -389.14717 -1.2862283e-09 -1.12636e-10 -6.2001173e-09 2.4540684e-09 -389.14717 0 Loop time of 0.511644 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135689686 -389.147165792 -389.147165792 Force two-norm initial, final = 1.10301 1.28484e-11 Force max component initial, final = 0.978612 7.36961e-12 Final line search alpha, max atom move = 1 7.36961e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40518 | 0.40518 | 0.40518 | 0.0 | 79.19 Neigh | 0.038311 | 0.038311 | 0.038311 | 0.0 | 7.49 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 3.58 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.04907 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14404 ave 14404 max 14404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14404 Ave neighs/atom = 124.172 Neighbor list builds = 139 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869357 -389.27704 -389.27704 -281.54264 -100.59037 -74.500975 -669.53657 -389.27704 0 1869400 -389.28472 -389.28472 -0.56871184 3.3395662 8.7323278 -13.77803 -389.28472 0 1869500 -389.28491 -389.28491 -12.145857 -28.044876 1.8027972 -10.195491 -389.28491 0 1869600 -389.28496 -389.28496 0.048613962 -0.0019925109 0.12155466 0.026279735 -389.28496 0 1869700 -389.28496 -389.28496 -0.086061703 -0.023614314 -0.015243233 -0.21932756 -389.28496 0 1869800 -389.28496 -389.28496 -0.074806205 0.03993184 -0.16104866 -0.1033018 -389.28496 0 1869900 -389.28496 -389.28496 -0.082055472 -0.028814435 -0.21204139 -0.0053105881 -389.28496 0 1870000 -389.28496 -389.28496 -0.18233812 -0.28067183 -0.074285469 -0.19205705 -389.28496 0 1870100 -389.28496 -389.28496 0.074085428 0.033258909 0.095438462 0.093558912 -389.28496 0 1870200 -389.28496 -389.28496 0.0093211364 0.010995379 0.0080392833 0.0089287467 -389.28496 0 1870300 -389.28496 -389.28496 3.7437574e-06 2.6191481e-05 -7.4123604e-06 -7.5478483e-06 -389.28496 0 1870400 -389.28496 -389.28496 2.1930206e-06 -1.2903917e-05 2.563266e-05 -6.1496811e-06 -389.28496 0 1870500 -389.28496 -389.28496 7.0369203e-08 1.9167847e-07 -6.7789959e-08 8.7219101e-08 -389.28496 0 1870600 -389.28496 -389.28496 1.0386379e-08 7.9570717e-09 8.2748769e-09 1.4927188e-08 -389.28496 0 1870659 -389.28496 -389.28496 -2.227901e-09 -2.1810943e-09 -2.0240542e-09 -2.4785544e-09 -389.28496 0 Loop time of 0.704735 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277044323 -389.284956809 -389.284956809 Force two-norm initial, final = 0.860138 4.80277e-12 Force max component initial, final = 0.79581 2.94657e-12 Final line search alpha, max atom move = 1 2.94657e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58917 | 0.58917 | 0.58917 | 0.0 | 83.60 Neigh | 0.019389 | 0.019389 | 0.019389 | 0.0 | 2.75 Comm | 0.023978 | 0.023978 | 0.023978 | 0.0 | 3.40 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.14 Other | | 0.0711 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1870659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870659 -389.40631 -389.40631 -165.37434 46.376964 -13.127662 -529.37232 -389.40631 0 1870700 -389.41148 -389.41148 -20.5778 -0.17346332 -41.42925 -20.130688 -389.41148 0 1870800 -389.41178 -389.41178 -5.3790169 -7.5341995 -1.3588347 -7.2440165 -389.41178 0 1870900 -389.41179 -389.41179 -0.51956998 -0.78621534 -0.66296437 -0.10953022 -389.41179 0 1871000 -389.41179 -389.41179 -0.69724321 -0.73731964 -0.028485177 -1.3259248 -389.41179 0 1871100 -389.41179 -389.41179 0.013416847 0.012307779 0.014922407 0.013020354 -389.41179 0 1871200 -389.41179 -389.41179 0.0006467947 0.0009714812 -0.00030155737 0.0012704603 -389.41179 0 1871300 -389.41179 -389.41179 0.00016226735 0.00035994664 0.0003623784 -0.00023552298 -389.41179 0 1871400 -389.41179 -389.41179 4.1575589e-06 -6.6556838e-06 2.3222708e-06 1.680609e-05 -389.41179 0 1871500 -389.41179 -389.41179 -5.5713587e-09 -5.8742275e-09 -6.9666888e-09 -3.8731599e-09 -389.41179 0 1871589 -389.41179 -389.41179 6.4823383e-09 -1.7346361e-09 1.7972833e-09 1.9384368e-08 -389.41179 0 Loop time of 0.509235 on 1 procs for 930 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 = -389.406307707 -389.411790631 -389.411790631 Force two-norm initial, final = 0.677846 2.81123e-11 Force max component initial, final = 0.628891 2.30357e-11 Final line search alpha, max atom move = 1 2.30357e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42019 | 0.42019 | 0.42019 | 0.0 | 82.51 Neigh | 0.019896 | 0.019896 | 0.019896 | 0.0 | 3.91 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 3.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.14 Other | | 0.05078 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 124.034 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 : 1871589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871589 -389.51379 -389.51379 -104.95249 99.139194 14.503316 -428.49999 -389.51379 0 1871600 -389.5166 -389.5166 -73.358087 -77.017781 -75.705631 -67.350849 -389.5166 0 1871700 -389.51703 -389.51703 -2.4921428 -0.28176595 12.580588 -19.775251 -389.51703 0 1871800 -389.51704 -389.51704 1.202144 -1.4474081 2.4808807 2.5729595 -389.51704 0 1871900 -389.51704 -389.51704 0.03426075 0.12904998 0.011324396 -0.037592121 -389.51704 0 1872000 -389.51704 -389.51704 -0.0014483606 -0.0050581705 0.0050192344 -0.0043061459 -389.51704 0 1872100 -389.51704 -389.51704 0.00045832308 0.00073090896 0.00021476494 0.00042929535 -389.51704 0 1872200 -389.51704 -389.51704 0.00048015269 0.00044491038 0.00066057674 0.00033497097 -389.51704 0 1872300 -389.51704 -389.51704 2.4961512e-06 -1.678442e-05 3.2977982e-05 -8.7051084e-06 -389.51704 0 1872400 -389.51704 -389.51704 5.605244e-07 4.2033687e-07 1.853079e-07 1.0759284e-06 -389.51704 0 1872418 -389.51704 -389.51704 8.0218725e-08 8.0770428e-08 6.8467466e-08 9.1418283e-08 -389.51704 0 Loop time of 0.466012 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 = -389.513794832 -389.517037972 -389.517037972 Force two-norm initial, final = 0.557846 1.95903e-10 Force max component initial, final = 0.508891 1.08604e-10 Final line search alpha, max atom move = 1 1.08604e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37654 | 0.37654 | 0.37654 | 0.0 | 80.80 Neigh | 0.02695 | 0.02695 | 0.02695 | 0.0 | 5.78 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 3.49 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.04554 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872418 -389.59073 -389.59073 -113.02318 49.661744 28.36981 -417.10109 -389.59073 0 1872500 -389.59277 -389.59277 14.51222 4.6461233 11.792274 27.098263 -389.59277 0 1872600 -389.59278 -389.59278 -0.048506283 -0.12805114 -0.00077155767 -0.016696153 -389.59278 0 1872700 -389.59278 -389.59278 -0.023653172 -0.011893247 -0.025253463 -0.033812805 -389.59278 0 1872800 -389.59278 -389.59278 0.0065801296 0.00720398 0.0074447943 0.0050916144 -389.59278 0 1872900 -389.59278 -389.59278 -0.00017575015 0.0029115841 -0.0014446177 -0.0019942168 -389.59278 0 1872944 -389.59278 -389.59278 0.00072034974 0.0007478294 0.00070379299 0.00070942683 -389.59278 0 Loop time of 0.29252 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 = -389.590725605 -389.592781229 -389.592781229 Force two-norm initial, final = 0.51826 1.48672e-06 Force max component initial, final = 0.495272 8.87628e-07 Final line search alpha, max atom move = 1 8.87628e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23645 | 0.23645 | 0.23645 | 0.0 | 80.83 Neigh | 0.01656 | 0.01656 | 0.01656 | 0.0 | 5.66 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 3.50 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.14 Other | | 0.02881 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 124.31 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 : 1872944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872944 -389.6363 -389.6363 -76.820281 -30.62737 39.143276 -238.97675 -389.6363 0 1873000 -389.63688 -389.63688 -3.5970414 -4.0859187 10.229523 -16.934729 -389.63688 0 1873100 -389.6369 -389.6369 0.042205306 -0.35010935 -2.4483666 2.9250919 -389.6369 0 1873200 -389.6369 -389.6369 0.25244516 -0.25714632 0.49608305 0.51839875 -389.6369 0 1873300 -389.6369 -389.6369 0.35363126 0.39059772 0.35352104 0.31677502 -389.6369 0 1873400 -389.6369 -389.6369 0.069638234 0.083360976 0.058207817 0.067345909 -389.6369 0 1873500 -389.6369 -389.6369 0.013465823 0.028022329 0.01190566 0.0004694808 -389.6369 0 1873600 -389.6369 -389.6369 0.0019216343 0.00051180025 0.0042493976 0.001003705 -389.6369 0 1873700 -389.6369 -389.6369 3.9677713e-06 2.5607467e-06 1.7103844e-06 7.6321829e-06 -389.6369 0 1873800 -389.6369 -389.6369 8.1239774e-08 1.1820918e-07 4.2395478e-09 1.212706e-07 -389.6369 0 1873863 -389.6369 -389.6369 2.4059047e-09 6.1485245e-09 1.0917757e-09 -2.2586044e-11 -389.6369 0 Loop time of 0.505212 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636303176 -389.636901093 -389.636901093 Force two-norm initial, final = 0.297572 8.38739e-12 Force max component initial, final = 0.28372 7.29856e-12 Final line search alpha, max atom move = 1 7.29856e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41809 | 0.41809 | 0.41809 | 0.0 | 82.76 Neigh | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.33 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.50 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.14 Other | | 0.05179 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1873863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873863 -389.65414 -389.65414 -22.303775 -50.883175 53.71704 -69.745191 -389.65414 0 1873900 -389.65418 -389.65418 -0.79017648 -6.1780712 1.6216423 2.1858995 -389.65418 0 1874000 -389.65418 -389.65418 0.0035307246 0.0066520278 -0.0075132285 0.011453374 -389.65418 0 1874100 -389.65418 -389.65418 0.067579543 0.078022659 0.060464703 0.064251268 -389.65418 0 1874200 -389.65418 -389.65418 0.0073207859 -0.008847277 0.00061604629 0.030193588 -389.65418 0 1874201 -389.65418 -389.65418 -0.023119016 -0.021499785 -0.02596439 -0.021892873 -389.65418 0 Loop time of 0.198557 on 1 procs for 338 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 = -389.654135127 -389.654181352 -389.654181352 Force two-norm initial, final = 0.121872 5.44791e-05 Force max component initial, final = 0.0827945 3.08184e-05 Final line search alpha, max atom move = 1 3.08184e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16841 | 0.16841 | 0.16841 | 0.0 | 84.82 Neigh | 0.0046985 | 0.0046985 | 0.0046985 | 0.0 | 2.37 Comm | 0.0063519 | 0.0063519 | 0.0063519 | 0.0 | 3.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.12 Other | | 0.01879 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 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 : 1874201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874201 -389.64942 -389.64942 7.1070954 -66.672625 67.992748 20.001162 -389.64942 0 1874300 -389.64943 -389.64943 0.021773091 -0.23103611 0.41190012 -0.11554473 -389.64943 0 1874342 -389.64943 -389.64943 0.012140966 0.02664641 0.01154333 -0.0017668418 -389.64943 0 Loop time of 0.0748241 on 1 procs for 141 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 = -389.649418154 -389.64942956 -389.64942956 Force two-norm initial, final = 0.115618 5.30257e-05 Force max component initial, final = 0.0807118 3.16346e-05 Final line search alpha, max atom move = 1 3.16346e-05 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063802 | 0.063802 | 0.063802 | 0.0 | 85.27 Neigh | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.72 Comm | 0.0025356 | 0.0025356 | 0.0025356 | 0.0 | 3.39 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.01 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.14 Other | | 0.007831 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 1874342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874342 -389.62914 -389.62914 16.8216 -93.253865 66.884283 76.834381 -389.62914 0 1874400 -389.6292 -389.6292 0.023545869 0.30512355 0.55829394 -0.79277988 -389.6292 0 1874500 -389.6292 -389.6292 -0.0035257344 0.023635791 -0.029430381 -0.0047826132 -389.6292 0 1874600 -389.6292 -389.6292 0.027787553 0.05211536 0.018935499 0.012311798 -389.6292 0 1874700 -389.6292 -389.6292 -2.7931249e-05 -0.00057105353 0.00028063451 0.00020662527 -389.6292 0 1874800 -389.6292 -389.6292 -4.2591535e-09 -2.0573212e-08 -1.7531802e-08 2.5327553e-08 -389.6292 0 1874805 -389.6292 -389.6292 -1.6068085e-07 -1.4032404e-07 -1.6312508e-07 -1.7859344e-07 -389.6292 0 Loop time of 0.242958 on 1 procs for 463 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629143999 -389.629198842 -389.629198842 Force two-norm initial, final = 0.1647 3.4261e-10 Force max component initial, final = 0.110699 2.1199e-10 Final line search alpha, max atom move = 1 2.1199e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20513 | 0.20513 | 0.20513 | 0.0 | 84.43 Neigh | 0.0039642 | 0.0039642 | 0.0039642 | 0.0 | 1.63 Comm | 0.0082037 | 0.0082037 | 0.0082037 | 0.0 | 3.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.13 Other | | 0.02529 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874805 -389.60017 -389.60017 -1.5813654 -167.70812 51.525326 111.4387 -389.60017 0 1874900 -389.60028 -389.60028 0.98934981 0.42453349 0.38618273 2.1573332 -389.60028 0 1875000 -389.60028 -389.60028 0.65843396 1.2851682 0.59004653 0.10008716 -389.60028 0 1875100 -389.60028 -389.60028 0.30402616 -0.057634586 0.60400101 0.36571206 -389.60028 0 1875200 -389.60028 -389.60028 -0.72552965 -0.81563476 -0.86010997 -0.50084423 -389.60028 0 1875293 -389.60028 -389.60028 0.001062903 0.0038819044 0.0078697798 -0.0085629754 -389.60028 0 Loop time of 0.253026 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600172042 -389.600278241 -389.600278241 Force two-norm initial, final = 0.247532 1.53743e-05 Force max component initial, final = 0.199087 1.01636e-05 Final line search alpha, max atom move = 1 1.01636e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21716 | 0.21716 | 0.21716 | 0.0 | 85.82 Neigh | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.23 Comm | 0.008405 | 0.008405 | 0.008405 | 0.0 | 3.32 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.14 Other | | 0.0265 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1875293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875293 -389.60558 -389.60558 -8.3752238 0.61014715 1.9933394 -27.729158 -389.60558 0 1875300 -389.60558 -389.60558 -1.4449159 -1.7435522 -1.6472319 -0.94396372 -389.60558 0 1875400 -389.60559 -389.60559 0.094140706 0.10735771 0.13532478 0.039739627 -389.60559 0 1875500 -389.60559 -389.60559 0.029315941 0.08616611 0.006067307 -0.0042855929 -389.60559 0 1875600 -389.60559 -389.60559 0.011430587 -0.010177937 0.035763065 0.0087066321 -389.60559 0 1875700 -389.60559 -389.60559 0.00090572346 0.00021845148 0.0015450623 0.0009536566 -389.60559 0 1875729 -389.60559 -389.60559 -3.2735791e-05 -1.9257906e-05 -4.6112677e-05 -3.283679e-05 -389.60559 0 Loop time of 0.234926 on 1 procs for 436 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 = -389.605576438 -389.605585785 -389.605585785 Force two-norm initial, final = 0.0341353 3.31005e-07 Force max component initial, final = 0.0329175 8.81754e-08 Final line search alpha, max atom move = 1 8.81754e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20066 | 0.20066 | 0.20066 | 0.0 | 85.41 Neigh | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.98 Comm | 0.0076785 | 0.0076785 | 0.0076785 | 0.0 | 3.27 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.13 Other | | 0.02391 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 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 : 1875729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875729 -389.574 -389.574 -42.21531 -236.58717 12.202095 97.739147 -389.574 0 1875800 -389.57409 -389.57409 -1.5852008 -2.01104 -0.49305051 -2.2515119 -389.57409 0 1875900 -389.57409 -389.57409 -1.3305022 -0.33367969 -2.0741145 -1.5837123 -389.57409 0 1876000 -389.57409 -389.57409 -0.52934805 -0.65693974 0.081969862 -1.0130743 -389.57409 0 1876100 -389.5741 -389.5741 -0.10170246 -0.034258065 -0.23222767 -0.038621663 -389.5741 0 1876200 -389.5741 -389.5741 -0.058192317 -0.053953335 -0.078999672 -0.041623943 -389.5741 0 1876300 -389.5741 -389.5741 -0.036601828 -0.084699835 -0.02135819 -0.0037474573 -389.5741 0 1876400 -389.5741 -389.5741 -0.019590492 -0.026099496 -0.0037341403 -0.028937841 -389.5741 0 1876500 -389.5741 -389.5741 -0.00059841694 -1.1424201e-05 -0.0010204532 -0.00076337342 -389.5741 0 1876600 -389.5741 -389.5741 -4.364065e-06 -6.8884328e-07 -4.5541078e-06 -7.8492439e-06 -389.5741 0 1876700 -389.5741 -389.5741 -6.5715613e-07 -2.7210713e-07 -1.5956839e-06 -1.0367734e-07 -389.5741 0 1876794 -389.5741 -389.5741 3.6412328e-10 -2.4262187e-10 1.4122346e-09 -7.7242906e-11 -389.5741 0 Loop time of 0.57141 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574004399 -389.574095883 -389.574095883 Force two-norm initial, final = 0.304433 2.78534e-12 Force max component initial, final = 0.280851 1.67628e-12 Final line search alpha, max atom move = 1 1.67628e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48814 | 0.48814 | 0.48814 | 0.0 | 85.43 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 1.01 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 3.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.14 Other | | 0.05783 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1876794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876794 -389.54144 -389.54144 -39.856098 -226.84431 -25.91311 133.18912 -389.54144 0 1876800 -389.54151 -389.54151 29.43111 -51.098728 36.093958 103.2981 -389.54151 0 1876900 -389.54157 -389.54157 -0.15209009 -0.15506474 -0.13036265 -0.17084289 -389.54157 0 1877000 -389.54157 -389.54157 -0.1273713 -0.11189383 -0.13580588 -0.13441419 -389.54157 0 1877100 -389.54157 -389.54157 -0.0017167667 0.0028956897 -0.011001473 0.0029554834 -389.54157 0 1877200 -389.54157 -389.54157 1.7826216e-07 -5.8565142e-06 5.1660866e-06 1.225214e-06 -389.54157 0 1877250 -389.54157 -389.54157 6.4343959e-07 1.7238452e-06 9.5000543e-07 -7.4353184e-07 -389.54157 0 Loop time of 0.251257 on 1 procs for 456 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 = -389.541439915 -389.541568906 -389.541568906 Force two-norm initial, final = 0.314197 4.63041e-09 Force max component initial, final = 0.269274 2.04673e-09 Final line search alpha, max atom move = 1 2.04673e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20942 | 0.20942 | 0.20942 | 0.0 | 83.35 Neigh | 0.0080774 | 0.0080774 | 0.0080774 | 0.0 | 3.21 Comm | 0.0084493 | 0.0084493 | 0.0084493 | 0.0 | 3.36 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.13 Other | | 0.02494 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1877250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877250 -389.50997 -389.50997 4.7230688 -94.105067 -59.711525 167.9858 -389.50997 0 1877300 -389.51011 -389.51011 0.14380608 3.7342883 0.43312061 -3.7359906 -389.51011 0 1877400 -389.51012 -389.51012 -0.34461807 -2.3234306 1.4370996 -0.14752321 -389.51012 0 1877500 -389.51012 -389.51012 0.0021189178 0.0072964075 0.0033277924 -0.0042674464 -389.51012 0 1877600 -389.51012 -389.51012 0.0057907811 0.00064074267 -0.0030234719 0.019755073 -389.51012 0 1877700 -389.51012 -389.51012 0.00047006202 0.00047918853 0.00046003351 0.00047096403 -389.51012 0 1877800 -389.51012 -389.51012 4.7950179e-06 4.6414123e-06 4.9932164e-06 4.750425e-06 -389.51012 0 1877810 -389.51012 -389.51012 2.887117e-06 5.7076396e-06 -1.8310787e-06 4.78479e-06 -389.51012 0 Loop time of 0.312172 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.509965884 -389.510123063 -389.510123063 Force two-norm initial, final = 0.240374 9.14364e-09 Force max component initial, final = 0.199398 6.77569e-09 Final line search alpha, max atom move = 1 6.77569e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25774 | 0.25774 | 0.25774 | 0.0 | 82.56 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 4.08 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 3.39 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.13 Other | | 0.03064 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 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 : 1877810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877810 -389.48453 -389.48453 100.88739 131.26571 -42.269549 213.66601 -389.48453 0 1877900 -389.48479 -389.48479 -0.70314975 -4.2129035 2.2980107 -0.19455651 -389.48479 0 1878000 -389.4848 -389.4848 0.013901987 -0.21452764 0.53297146 -0.27673786 -389.4848 0 1878100 -389.4848 -389.4848 0.014222965 0.068090865 -0.040871148 0.015449179 -389.4848 0 1878200 -389.4848 -389.4848 -0.00030773199 -0.0003414689 -0.00024433658 -0.00033739048 -389.4848 0 1878300 -389.4848 -389.4848 -3.4155756e-06 1.7556542e-06 -8.5308162e-06 -3.4715648e-06 -389.4848 0 1878400 -389.4848 -389.4848 2.2324916e-09 -8.8026542e-09 -5.1513941e-09 2.0651523e-08 -389.4848 0 1878474 -389.4848 -389.4848 1.0152505e-09 4.2382711e-10 1.9606028e-09 6.6132162e-10 -389.4848 0 Loop time of 0.36511 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484525576 -389.484796203 -389.484796203 Force two-norm initial, final = 0.303766 5.48154e-12 Force max component initial, final = 0.253624 2.32806e-12 Final line search alpha, max atom move = 1 2.32806e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30422 | 0.30422 | 0.30422 | 0.0 | 83.32 Neigh | 0.011209 | 0.011209 | 0.011209 | 0.0 | 3.07 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 3.42 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03663 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 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 : 1878474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878474 -389.46868 -389.46868 89.991385 95.123751 -17.406392 192.2568 -389.46868 0 1878500 -389.46885 -389.46885 -0.23286431 12.772995 -13.267296 -0.20429166 -389.46885 0 1878600 -389.4689 -389.4689 0.9426194 0.55515692 1.2635103 1.009191 -389.4689 0 1878700 -389.4689 -389.4689 0.12055984 0.08646201 0.15403463 0.12118289 -389.4689 0 1878800 -389.4689 -389.4689 0.43952375 0.24552715 0.3208379 0.75220619 -389.4689 0 1878900 -389.4689 -389.4689 -0.0071991067 -0.010226206 -0.005009774 -0.0063613405 -389.4689 0 1879000 -389.4689 -389.4689 -0.00069034948 -0.00062319604 -0.00074482615 -0.00070302624 -389.4689 0 1879100 -389.4689 -389.4689 -5.3173102e-09 5.6120595e-07 -3.5786175e-08 -5.413717e-07 -389.4689 0 1879200 -389.4689 -389.4689 -2.7686129e-07 -3.8565441e-07 -3.1632392e-07 -1.2860555e-07 -389.4689 0 1879300 -389.4689 -389.4689 -1.0026782e-08 -2.2095545e-08 -1.0646308e-08 2.6615068e-09 -389.4689 0 1879334 -389.4689 -389.4689 -1.6028285e-09 -1.5176943e-09 -1.8341745e-09 -1.4566167e-09 -389.4689 0 Loop time of 0.473929 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468682325 -389.468904965 -389.468904965 Force two-norm initial, final = 0.257013 5.82474e-12 Force max component initial, final = 0.228241 2.17807e-12 Final line search alpha, max atom move = 1 2.17807e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39516 | 0.39516 | 0.39516 | 0.0 | 83.38 Neigh | 0.013945 | 0.013945 | 0.013945 | 0.0 | 2.94 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.13 Other | | 0.04792 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 47 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 : 1879334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879334 -389.45309 -389.45309 24.991934 -4.4418418 -21.737067 101.15471 -389.45309 0 1879400 -389.45316 -389.45316 0.51652582 3.9905388 -3.3545603 0.91359898 -389.45316 0 1879500 -389.45317 -389.45317 -0.01354348 0.0034985214 -0.02665921 -0.017469751 -389.45317 0 1879600 -389.45317 -389.45317 -0.11497635 0.054739494 -0.2443003 -0.15536824 -389.45317 0 1879700 -389.45317 -389.45317 -0.009272819 -0.008084871 -0.014319955 -0.0054136307 -389.45317 0 1879730 -389.45317 -389.45317 -0.0075135249 -0.013225957 -0.0072099505 -0.0021046671 -389.45317 0 Loop time of 0.223631 on 1 procs for 396 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 = -389.453094899 -389.453170315 -389.453170315 Force two-norm initial, final = 0.123716 4.98045e-05 Force max component initial, final = 0.120103 1.57046e-05 Final line search alpha, max atom move = 1 1.57046e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18288 | 0.18288 | 0.18288 | 0.0 | 81.78 Neigh | 0.010744 | 0.010744 | 0.010744 | 0.0 | 4.80 Comm | 0.0077097 | 0.0077097 | 0.0077097 | 0.0 | 3.45 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.13 Other | | 0.02196 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879730 -389.43848 -389.43848 -42.752184 -125.34424 -22.123767 19.211457 -389.43848 0 1879800 -389.43849 -389.43849 -0.10788602 -0.034360478 -0.11655015 -0.17274742 -389.43849 0 1879900 -389.43849 -389.43849 -0.14547114 -0.093747142 -0.2339114 -0.10875489 -389.43849 0 1880000 -389.43849 -389.43849 -0.018650828 -0.015450132 -0.042838816 0.0023364649 -389.43849 0 1880100 -389.43849 -389.43849 -0.00085591178 -0.0037447361 -0.0083081052 0.0094851059 -389.43849 0 1880196 -389.43849 -389.43849 -7.0176677e-06 0.00083977182 -1.2459303e-05 -0.00084836552 -389.43849 0 Loop time of 0.249364 on 1 procs for 466 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438476271 -389.438490253 -389.438490253 Force two-norm initial, final = 0.152898 1.42703e-06 Force max component initial, final = 0.148832 1.00721e-06 Final line search alpha, max atom move = 1 1.00721e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21446 | 0.21446 | 0.21446 | 0.0 | 86.00 Neigh | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.46 Comm | 0.0080972 | 0.0080972 | 0.0080972 | 0.0 | 3.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.14 Other | | 0.02526 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14362 Ave neighs/atom = 123.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880196 -389.43429 -389.43429 -22.211338 -145.57451 24.081648 54.858853 -389.43429 0 1880200 -389.43431 -389.43431 7.6073281 7.8121288 7.5578711 7.4519843 -389.43431 0 1880300 -389.43433 -389.43433 0.20459214 0.19704938 0.086790521 0.32993652 -389.43433 0 1880400 -389.43433 -389.43433 -0.33145515 0.09870882 -0.1611055 -0.93196876 -389.43433 0 1880500 -389.43433 -389.43433 -0.0020411617 0.024165058 -0.015938133 -0.01435041 -389.43433 0 1880600 -389.43433 -389.43433 -0.00029517192 0.00013556643 -0.00063521739 -0.00038586481 -389.43433 0 1880700 -389.43433 -389.43433 -1.535563e-08 -4.7420225e-08 -1.9590883e-09 3.3124243e-09 -389.43433 0 1880800 -389.43433 -389.43433 -1.484042e-08 -1.8742373e-08 -1.8562838e-08 -7.2160489e-09 -389.43433 0 1880865 -389.43433 -389.43433 4.4229189e-09 1.9050898e-09 4.3731437e-09 6.9905231e-09 -389.43433 0 Loop time of 0.361777 on 1 procs for 669 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 = -389.434291152 -389.434330389 -389.434330389 Force two-norm initial, final = 0.187062 1.03236e-11 Force max component initial, final = 0.172845 8.299e-12 Final line search alpha, max atom move = 1 8.299e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3084 | 0.3084 | 0.3084 | 0.0 | 85.25 Neigh | 0.0045855 | 0.0045855 | 0.0045855 | 0.0 | 1.27 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 3.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.14 Other | | 0.03636 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880865 -389.43712 -389.43712 84.994748 71.204856 56.54485 127.23454 -389.43712 0 1880900 -389.43724 -389.43724 2.6409934 4.5965503 4.853895 -1.527465 -389.43724 0 1881000 -389.43727 -389.43727 0.53659313 0.93455628 -0.64965941 1.3248825 -389.43727 0 1881100 -389.43727 -389.43727 0.17522819 0.25258256 0.28171925 -0.008617236 -389.43727 0 1881200 -389.43727 -389.43727 -0.00050163081 0.003534321 -0.003783633 -0.0012555804 -389.43727 0 1881275 -389.43727 -389.43727 3.9653102e-05 0.0051909483 -0.0099582796 0.0048862906 -389.43727 0 Loop time of 0.23489 on 1 procs for 410 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 = -389.437117152 -389.437274215 -389.437274215 Force two-norm initial, final = 0.186906 1.46209e-05 Force max component initial, final = 0.151068 1.18259e-05 Final line search alpha, max atom move = 1 1.18259e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19059 | 0.19059 | 0.19059 | 0.0 | 81.14 Neigh | 0.013197 | 0.013197 | 0.013197 | 0.0 | 5.62 Comm | 0.0081813 | 0.0081813 | 0.0081813 | 0.0 | 3.48 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.14 Other | | 0.02255 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1881275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881275 -389.44296 -389.44296 145.14716 206.64579 34.336964 194.45873 -389.44296 0 1881300 -389.4433 -389.4433 0.61468015 3.8624574 -5.2483702 3.2299532 -389.4433 0 1881400 -389.44339 -389.44339 1.084814 1.7725532 0.56617541 0.91571331 -389.44339 0 1881500 -389.44339 -389.44339 0.10683722 -0.14814351 0.44050036 0.028154816 -389.44339 0 1881600 -389.44339 -389.44339 0.061344376 -0.0031329988 0.092506117 0.094660009 -389.44339 0 1881700 -389.44339 -389.44339 9.7883744e-05 0.009047367 -0.0040938421 -0.0046598736 -389.44339 0 1881800 -389.44339 -389.44339 3.1544002e-05 0.00015361626 -0.00019147562 0.00013249136 -389.44339 0 1881900 -389.44339 -389.44339 -0.00016846408 -0.00018515483 -0.00016031549 -0.00015992192 -389.44339 0 1882000 -389.44339 -389.44339 -1.3754949e-06 -1.5279714e-06 -1.3105564e-06 -1.2879568e-06 -389.44339 0 1882015 -389.44339 -389.44339 -2.6698392e-08 2.1111028e-10 1.8108824e-07 -2.6139453e-07 -389.44339 0 Loop time of 0.407164 on 1 procs for 740 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442963993 -389.44339126 -389.44339126 Force two-norm initial, final = 0.341039 7.33449e-10 Force max component initial, final = 0.245394 3.1041e-10 Final line search alpha, max atom move = 1 3.1041e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34131 | 0.34131 | 0.34131 | 0.0 | 83.83 Neigh | 0.011078 | 0.011078 | 0.011078 | 0.0 | 2.72 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.13 Other | | 0.04047 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 123.879 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 : 1882015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882015 -389.45132 -389.45132 153.8833 206.08598 5.3096203 250.25431 -389.45132 0 1882100 -389.45198 -389.45198 -6.5518158 -22.43604 10.133717 -7.3531247 -389.45198 0 1882200 -389.45208 -389.45208 0.048037361 0.99253327 1.8955416 -2.7439628 -389.45208 0 1882300 -389.45208 -389.45208 -0.18204778 -0.46722867 0.009720376 -0.088635033 -389.45208 0 1882400 -389.45208 -389.45208 0.57679899 1.3803893 0.68843989 -0.33843227 -389.45208 0 1882500 -389.45208 -389.45208 -0.092391714 -0.029094039 -0.092382454 -0.15569865 -389.45208 0 1882600 -389.45208 -389.45208 -0.023377849 -0.036595161 0.0036566709 -0.037195056 -389.45208 0 1882700 -389.45208 -389.45208 -0.0018934127 0.0077840903 -0.0036283742 -0.0098359543 -389.45208 0 1882800 -389.45208 -389.45208 -0.00030506018 0.00026045409 -0.001419045 0.00024341034 -389.45208 0 1882900 -389.45208 -389.45208 -5.2072011e-05 0.0001353928 -0.00013294062 -0.0001586682 -389.45208 0 1883000 -389.45208 -389.45208 -7.1494644e-06 -9.2944942e-06 -4.3736104e-06 -7.7802885e-06 -389.45208 0 1883100 -389.45208 -389.45208 1.1938114e-06 -7.7933023e-07 8.5828728e-07 3.5024772e-06 -389.45208 0 1883200 -389.45208 -389.45208 -2.1071019e-09 -8.6498619e-09 -2.325981e-09 4.6545371e-09 -389.45208 0 1883236 -389.45208 -389.45208 -4.2419746e-08 -1.5246825e-08 -4.7758843e-08 -6.4253571e-08 -389.45208 0 Loop time of 0.731565 on 1 procs for 1221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451321619 -389.45207875 -389.45207875 Force two-norm initial, final = 0.386823 9.7276e-11 Force max component initial, final = 0.297261 7.63143e-11 Final line search alpha, max atom move = 1 7.63143e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60945 | 0.60945 | 0.60945 | 0.0 | 83.31 Neigh | 0.030679 | 0.030679 | 0.030679 | 0.0 | 4.19 Comm | 0.023407 | 0.023407 | 0.023407 | 0.0 | 3.20 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.12 Other | | 0.067 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883236 -389.46121 -389.46121 141.24321 129.28274 -2.0008591 296.44776 -389.46121 0 1883300 -389.46204 -389.46204 28.600691 23.126443 47.096698 15.578932 -389.46204 0 1883400 -389.46211 -389.46211 2.8395525 2.3746598 1.5880315 4.5559661 -389.46211 0 1883500 -389.46212 -389.46212 0.10564276 0.13061321 0.055999374 0.13031568 -389.46212 0 1883600 -389.46212 -389.46212 -0.1953181 -0.1814973 -0.22690257 -0.17755444 -389.46212 0 1883700 -389.46212 -389.46212 0.00043216538 0.00073331861 0.00069376632 -0.00013058881 -389.46212 0 1883710 -389.46212 -389.46212 0.00080255824 0.0066289026 -0.013922753 0.0097015254 -389.46212 0 Loop time of 0.274704 on 1 procs for 474 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 = -389.461213094 -389.462118923 -389.462118923 Force two-norm initial, final = 0.385952 2.18259e-05 Force max component initial, final = 0.35227 1.65532e-05 Final line search alpha, max atom move = 1 1.65532e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21913 | 0.21913 | 0.21913 | 0.0 | 79.77 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 6.97 Comm | 0.009747 | 0.009747 | 0.009747 | 0.0 | 3.55 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.13 Other | | 0.02628 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14306 Ave neighs/atom = 123.328 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 : 1883710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883710 -389.47019 -389.47019 188.425 87.618143 33.678806 443.97804 -389.47019 0 1883800 -389.47154 -389.47154 -19.50934 -16.717337 -18.974818 -22.835866 -389.47154 0 1883900 -389.47158 -389.47158 -0.65101609 -1.8988571 0.41647412 -0.47066525 -389.47158 0 1884000 -389.47158 -389.47158 -0.22378918 -0.11756766 -0.3892104 -0.16458948 -389.47158 0 1884100 -389.47158 -389.47158 -0.0042336572 -0.038443184 0.077281649 -0.051539437 -389.47158 0 1884200 -389.47158 -389.47158 -0.058914239 -0.076600073 -0.050438546 -0.049704099 -389.47158 0 1884300 -389.47158 -389.47158 -0.0097038721 -0.018010202 -0.0013989271 -0.0097024869 -389.47158 0 1884342 -389.47158 -389.47158 0.025777338 0.069620617 -0.018023746 0.025735143 -389.47158 0 Loop time of 0.36676 on 1 procs for 632 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 = -389.47019127 -389.471584749 -389.471584749 Force two-norm initial, final = 0.541892 9.97212e-05 Force max component initial, final = 0.527755 8.279e-05 Final line search alpha, max atom move = 1 8.279e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29155 | 0.29155 | 0.29155 | 0.0 | 79.49 Neigh | 0.026409 | 0.026409 | 0.026409 | 0.0 | 7.20 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 3.57 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.12 Other | | 0.03519 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884342 -389.4731 -389.4731 14.918485 -22.539812 30.763085 36.532183 -389.4731 0 1884400 -389.4731 -389.4731 -2.3902183 -3.1104086 -4.2563703 0.19612387 -389.4731 0 1884500 -389.4731 -389.4731 -0.59335178 -0.55481006 -1.2261344 0.00088913725 -389.4731 0 1884600 -389.4731 -389.4731 -0.2211517 -0.32266141 -0.10170393 -0.23908977 -389.4731 0 1884700 -389.4731 -389.4731 -0.0060968272 0.019136492 -0.022983855 -0.014443119 -389.4731 0 1884800 -389.4731 -389.4731 -0.029156805 -0.0051127409 -0.030180894 -0.052176779 -389.4731 0 1884900 -389.4731 -389.4731 -0.00028097792 -0.00038645909 -0.00029892391 -0.00015755075 -389.4731 0 1884967 -389.4731 -389.4731 1.2021032e-05 2.2765816e-05 1.3763247e-05 -4.6596765e-07 -389.4731 0 Loop time of 0.340116 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473096836 -389.473103565 -389.473103565 Force two-norm initial, final = 0.06293 8.49035e-08 Force max component initial, final = 0.043441 2.7073e-08 Final line search alpha, max atom move = 1 2.7073e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29225 | 0.29225 | 0.29225 | 0.0 | 85.93 Neigh | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.34 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 3.27 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.14 Other | | 0.03504 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 1884967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884967 -389.45879 -389.45879 -154.98899 -119.53474 17.853849 -363.28607 -389.45879 0 1885000 -389.45951 -389.45951 -22.013157 -25.708995 -28.127981 -12.202495 -389.45951 0 1885100 -389.45963 -389.45963 2.6979724 5.049128 1.7930536 1.2517356 -389.45963 0 1885200 -389.45964 -389.45964 1.5344715 0.67941147 1.7584609 2.1655422 -389.45964 0 1885300 -389.45964 -389.45964 1.523053 1.6717633 0.69521087 2.2021848 -389.45964 0 1885400 -389.45965 -389.45965 0.66009132 1.2250102 0.27909558 0.4761682 -389.45965 0 1885500 -389.45965 -389.45965 -0.00033490607 0.017206553 -0.0073402137 -0.010871057 -389.45965 0 1885582 -389.45965 -389.45965 0.010317766 0.014565113 0.0095783261 0.0068098576 -389.45965 0 Loop time of 0.350581 on 1 procs for 615 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 = -389.458789875 -389.459646259 -389.459646259 Force two-norm initial, final = 0.457084 2.45068e-05 Force max component initial, final = 0.431998 1.73151e-05 Final line search alpha, max atom move = 1 1.73151e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28739 | 0.28739 | 0.28739 | 0.0 | 81.97 Neigh | 0.01634 | 0.01634 | 0.01634 | 0.0 | 4.66 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 3.44 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03429 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 123.172 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 : 1885582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885582 -389.43011 -389.43011 -143.25405 -130.67916 15.530355 -314.61334 -389.43011 0 1885600 -389.43049 -389.43049 0.64048579 24.141115 35.372254 -57.591912 -389.43049 0 1885700 -389.43065 -389.43065 2.0668004 2.6986621 2.8395569 0.6621821 -389.43065 0 1885800 -389.43065 -389.43065 1.0090358 1.3844184 0.70007932 0.9426097 -389.43065 0 1885900 -389.43065 -389.43065 0.90641886 1.1528275 0.053557712 1.5128714 -389.43065 0 1886000 -389.43066 -389.43066 -0.1537295 -0.46518292 0.20707941 -0.20308501 -389.43066 0 1886100 -389.43066 -389.43066 -0.020983231 -0.060480436 0.030061412 -0.032530671 -389.43066 0 1886200 -389.43066 -389.43066 -0.0028542425 -0.0075696518 0.0016512041 -0.0026442799 -389.43066 0 1886300 -389.43066 -389.43066 0.00067867689 0.00044988494 0.00037789604 0.0012082497 -389.43066 0 1886352 -389.43066 -389.43066 -3.8539154e-09 1.7321112e-06 1.0500656e-06 -2.7937386e-06 -389.43066 0 Loop time of 0.428709 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430107778 -389.430655105 -389.430655105 Force two-norm initial, final = 0.407349 1.29117e-08 Force max component initial, final = 0.374012 3.32164e-09 Final line search alpha, max atom move = 1 3.32164e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35899 | 0.35899 | 0.35899 | 0.0 | 83.74 Neigh | 0.012686 | 0.012686 | 0.012686 | 0.0 | 2.96 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 3.34 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.13 Other | | 0.04206 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14256 ave 14256 max 14256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14256 Ave neighs/atom = 122.897 Neighbor list builds = 44 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 : 1886352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886352 -389.3785 -389.3785 -65.417786 -124.89789 11.046543 -82.402011 -389.3785 0 1886400 -389.37882 -389.37882 -0.83756758 -0.37707436 -1.1810835 -0.95454486 -389.37882 0 1886500 -389.37882 -389.37882 -0.059448769 -0.087902376 -0.044821382 -0.045622549 -389.37882 0 1886600 -389.37882 -389.37882 -0.0014288212 -0.001181932 -0.001502715 -0.0016018167 -389.37882 0 1886700 -389.37882 -389.37882 -0.0014700165 0.0017421745 -0.0033066158 -0.0028456081 -389.37882 0 1886800 -389.37882 -389.37882 -2.8581709e-08 1.1548068e-07 -2.079679e-07 6.7420973e-09 -389.37882 0 1886900 -389.37882 -389.37882 -8.5204413e-09 -2.7890203e-08 -3.5282109e-09 5.8570902e-09 -389.37882 0 1886946 -389.37882 -389.37882 -2.9356162e-09 -4.409144e-09 -2.7923291e-09 -1.6053755e-09 -389.37882 0 Loop time of 0.322651 on 1 procs for 594 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 = -389.378503795 -389.378824337 -389.378824337 Force two-norm initial, final = 0.191552 8.12601e-12 Force max component initial, final = 0.148445 5.24068e-12 Final line search alpha, max atom move = 1 5.24068e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27662 | 0.27662 | 0.27662 | 0.0 | 85.73 Neigh | 0.0028555 | 0.0028555 | 0.0028555 | 0.0 | 0.89 Comm | 0.010467 | 0.010467 | 0.010467 | 0.0 | 3.24 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.14 Other | | 0.03219 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14320 ave 14320 max 14320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14320 Ave neighs/atom = 123.448 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886946 -389.29955 -389.29955 78.246132 -34.83074 10.969073 258.60006 -389.29955 0 1887000 -389.30149 -389.30149 13.619537 16.87448 8.0602115 15.923921 -389.30149 0 1887100 -389.30151 -389.30151 0.39934173 0.91617961 1.274161 -0.99231546 -389.30151 0 1887200 -389.30152 -389.30152 0.44530415 0.63638386 0.33194039 0.3675882 -389.30152 0 1887300 -389.30152 -389.30152 -0.11258175 0.14937088 -0.10802761 -0.37908852 -389.30152 0 1887400 -389.30152 -389.30152 -0.019082591 -0.036982832 0.13841882 -0.15868376 -389.30152 0 1887500 -389.30152 -389.30152 -0.0021317112 -0.0022575134 -0.0022785222 -0.0018590979 -389.30152 0 1887600 -389.30152 -389.30152 -0.00014520704 0.00033134749 -0.00021094173 -0.00055602689 -389.30152 0 1887700 -389.30152 -389.30152 -1.7781912e-06 -2.9173883e-06 -3.0364318e-06 6.1924636e-07 -389.30152 0 1887800 -389.30152 -389.30152 -4.1170611e-10 6.1157226e-09 -2.7154926e-09 -4.6353483e-09 -389.30152 0 1887851 -389.30152 -389.30152 -2.2037279e-09 -2.6080012e-09 4.6226856e-09 -8.625868e-09 -389.30152 0 Loop time of 0.50274 on 1 procs for 905 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 = -389.299550604 -389.301515396 -389.301515396 Force two-norm initial, final = 0.353029 1.4154e-11 Force max component initial, final = 0.30733 1.02502e-11 Final line search alpha, max atom move = 1 1.02502e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42173 | 0.42173 | 0.42173 | 0.0 | 83.89 Neigh | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.84 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.31 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.13 Other | | 0.04939 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 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 : 1887851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887851 -389.19859 -389.19859 186.95228 44.063342 18.673854 498.11965 -389.19859 0 1887900 -389.20269 -389.20269 12.795897 -0.10451878 3.9708706 34.52134 -389.20269 0 1888000 -389.20277 -389.20277 -1.0376415 1.6303534 -3.7638763 -0.97940141 -389.20277 0 1888100 -389.20278 -389.20278 -0.95139873 -0.45618678 -1.1085832 -1.2894262 -389.20278 0 1888200 -389.20278 -389.20278 0.052018678 -0.084590723 -0.017501519 0.25814828 -389.20278 0 1888300 -389.20278 -389.20278 0.0027752037 0.0026463216 0.0029950215 0.0026842679 -389.20278 0 1888400 -389.20278 -389.20278 5.7314059e-05 0.00059295156 -0.0010656179 0.00064460856 -389.20278 0 1888500 -389.20278 -389.20278 2.0673991e-06 -1.15482e-05 5.4914698e-05 -3.7164301e-05 -389.20278 0 1888530 -389.20278 -389.20278 5.5276756e-06 0.00011442901 -6.1916426e-05 -3.5929555e-05 -389.20278 0 Loop time of 0.402469 on 1 procs for 679 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 = -389.19859411 -389.202775885 -389.202775885 Force two-norm initial, final = 0.641675 1.61163e-07 Force max component initial, final = 0.592048 1.36062e-07 Final line search alpha, max atom move = 1 1.36062e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32024 | 0.32024 | 0.32024 | 0.0 | 79.57 Neigh | 0.029311 | 0.029311 | 0.029311 | 0.0 | 7.28 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.52 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.03815 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14352 ave 14352 max 14352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14352 Ave neighs/atom = 123.724 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888530 -389.08529 -389.08529 323.1645 192.01962 75.730981 701.74291 -389.08529 0 1888600 -389.09194 -389.09194 3.6962913 -1.4337042 0.70082967 11.821748 -389.09194 0 1888700 -389.09205 -389.09205 -0.6257621 -1.6141627 -1.7128791 1.4497555 -389.09205 0 1888800 -389.09206 -389.09206 0.15249567 0.19656063 0.89329079 -0.63236441 -389.09206 0 1888900 -389.09206 -389.09206 -0.029106322 -0.030098221 0.0053761228 -0.062596868 -389.09206 0 1889000 -389.09206 -389.09206 -0.00043612019 -0.0013560356 0.00070647079 -0.00065879579 -389.09206 0 1889100 -389.09206 -389.09206 -1.5162297e-07 2.5154968e-07 5.7310664e-07 -1.2795253e-06 -389.09206 0 1889200 -389.09206 -389.09206 3.046984e-08 2.036592e-08 3.4031345e-08 3.7012254e-08 -389.09206 0 1889282 -389.09206 -389.09206 -1.7518856e-09 -3.7038216e-10 -3.5511438e-09 -1.3341307e-09 -389.09206 0 Loop time of 0.427103 on 1 procs for 752 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 = -389.085286656 -389.092056313 -389.092056313 Force two-norm initial, final = 0.920586 1.31977e-11 Force max component initial, final = 0.834274 4.22334e-12 Final line search alpha, max atom move = 1 4.22334e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35089 | 0.35089 | 0.35089 | 0.0 | 82.15 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 4.72 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 3.39 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.04092 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14368 ave 14368 max 14368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14368 Ave neighs/atom = 123.862 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 : 1889282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889282 -388.97111 -388.97111 465.70739 372.71348 159.27251 865.13618 -388.97111 0 1889300 -388.9797 -388.9797 -45.778902 143.40291 -155.51834 -125.22128 -388.9797 0 1889400 -388.98067 -388.98067 12.820676 12.142686 8.3330845 17.986259 -388.98067 0 1889500 -388.9807 -388.9807 0.32799551 0.30718228 0.16448255 0.51232168 -388.9807 0 1889600 -388.9807 -388.9807 -0.37901869 -0.62617986 -0.064155203 -0.446721 -388.9807 0 1889700 -388.9807 -388.9807 0.046092548 0.069987752 0.019967392 0.048322501 -388.9807 0 1889800 -388.9807 -388.9807 0.0067043431 0.0060122993 0.0067074451 0.0073932848 -388.9807 0 1889900 -388.9807 -388.9807 0.0041056267 0.0046520172 0.0052448 0.0024200629 -388.9807 0 1890000 -388.9807 -388.9807 0.000228108 0.00040491016 0.00045465279 -0.00017523895 -388.9807 0 1890100 -388.9807 -388.9807 -4.0904885e-05 -5.358574e-05 -4.4253874e-05 -2.4875042e-05 -388.9807 0 1890200 -388.9807 -388.9807 -1.0642731e-09 -7.4174104e-09 3.2870666e-08 -2.8646074e-08 -388.9807 0 1890231 -388.9807 -388.9807 2.4574818e-08 2.1902534e-08 2.4909445e-08 2.6912474e-08 -388.9807 0 Loop time of 0.540667 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971107598 -388.980700241 -388.980700241 Force two-norm initial, final = 1.18803 6.08e-11 Force max component initial, final = 1.02897 3.20145e-11 Final line search alpha, max atom move = 1 3.20145e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44418 | 0.44418 | 0.44418 | 0.0 | 82.15 Neigh | 0.024399 | 0.024399 | 0.024399 | 0.0 | 4.51 Comm | 0.018565 | 0.018565 | 0.018565 | 0.0 | 3.43 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.13 Other | | 0.05272 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 1890231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890231 -388.86504 -388.86504 370.81045 208.87983 70.528462 833.02305 -388.86504 0 1890300 -388.87369 -388.87369 35.998536 54.204151 42.218176 11.573281 -388.87369 0 1890400 -388.8738 -388.8738 4.4517795 0.55384659 8.5453104 4.2561814 -388.8738 0 1890500 -388.87381 -388.87381 0.79616809 0.70161454 1.1126099 0.57427978 -388.87381 0 1890600 -388.87381 -388.87381 1.1299325 -0.031707528 2.2302496 1.1912553 -388.87381 0 1890700 -388.87381 -388.87381 0.42541363 0.5285024 0.96482094 -0.21708244 -388.87381 0 1890800 -388.87381 -388.87381 1.0862166 0.46882443 1.2319237 1.5579016 -388.87381 0 1890900 -388.87381 -388.87381 0.26577298 -0.17596793 0.56560524 0.40768163 -388.87381 0 1891000 -388.87381 -388.87381 0.1298894 0.23067815 0.074866763 0.084123277 -388.87381 0 1891100 -388.87381 -388.87381 0.050184011 0.043955252 0.053566809 0.053029973 -388.87381 0 1891200 -388.87381 -388.87381 0.024126585 -0.0027322542 0.054865962 0.020246047 -388.87381 0 1891300 -388.87381 -388.87381 0.029177856 0.055002473 -0.0072155348 0.03974663 -388.87381 0 1891400 -388.87381 -388.87381 -0.00025346702 -0.00018780521 0.00027740549 -0.00085000135 -388.87381 0 1891500 -388.87381 -388.87381 1.9850025e-08 2.2235882e-09 -3.1734234e-08 8.9060722e-08 -388.87381 0 1891600 -388.87381 -388.87381 2.0213149e-11 1.7932151e-09 1.0173722e-09 -2.7499478e-09 -388.87381 0 1891607 -388.87381 -388.87381 -2.345072e-10 5.3421727e-09 1.2915046e-08 -1.896074e-08 -388.87381 0 Loop time of 0.772698 on 1 procs for 1376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86503622 -388.87381317 -388.87381317 Force two-norm initial, final = 1.07572 2.98949e-11 Force max component initial, final = 0.99144 2.25641e-11 Final line search alpha, max atom move = 1 2.25641e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64051 | 0.64051 | 0.64051 | 0.0 | 82.89 Neigh | 0.028096 | 0.028096 | 0.028096 | 0.0 | 3.64 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 3.40 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.13 Other | | 0.07662 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14314 ave 14314 max 14314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14314 Ave neighs/atom = 123.397 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 : 1891607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891607 -388.76069 -388.76069 411.4237 276.78674 87.305003 870.17936 -388.76069 0 1891700 -388.77069 -388.77069 -13.691645 -62.149853 23.800466 -2.7255473 -388.77069 0 1891800 -388.77095 -388.77095 -0.24623528 -0.23341738 0.18758122 -0.69286967 -388.77095 0 1891900 -388.77095 -388.77095 -0.81939757 -1.3328494 -1.3014324 0.17608918 -388.77095 0 1892000 -388.77095 -388.77095 -0.079920088 0.078220235 -0.10253369 -0.21544681 -388.77095 0 1892100 -388.77095 -388.77095 -0.00214545 -0.0022779603 -0.0051397903 0.0009814004 -388.77095 0 1892200 -388.77095 -388.77095 -0.00044558128 -0.0012530143 5.8705061e-06 -8.9600042e-05 -388.77095 0 1892300 -388.77095 -388.77095 -0.00044367164 -0.00074171363 0.00083297423 -0.0014222755 -388.77095 0 1892400 -388.77095 -388.77095 -3.8454183e-05 -2.2964728e-05 -4.6040133e-05 -4.6357688e-05 -388.77095 0 1892500 -388.77095 -388.77095 -1.2676418e-07 -2.5882178e-07 -4.5577604e-08 -7.589315e-08 -388.77095 0 1892600 -388.77095 -388.77095 8.2070923e-10 6.295826e-09 1.789911e-10 -4.0126894e-09 -388.77095 0 1892620 -388.77095 -388.77095 1.5224793e-09 8.940791e-10 1.0688805e-09 2.6044782e-09 -388.77095 0 Loop time of 0.569221 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.760688033 -388.77094922 -388.77094922 Force two-norm initial, final = 1.14045 3.93963e-12 Force max component initial, final = 1.03621 3.10109e-12 Final line search alpha, max atom move = 1 3.10109e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47343 | 0.47343 | 0.47343 | 0.0 | 83.17 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 3.38 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 3.39 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.0564 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 1892620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892620 -388.67038 -388.67038 482.558 404.29251 148.01175 895.36974 -388.67038 0 1892700 -388.68357 -388.68357 54.775356 89.337614 30.783297 44.205157 -388.68357 0 1892800 -388.68403 -388.68403 -1.3049287 -1.3375972 -0.72562686 -1.851562 -388.68403 0 1892900 -388.68405 -388.68405 -1.7651265 -3.5386219 -2.7256574 0.96889984 -388.68405 0 1893000 -388.68405 -388.68405 -0.091135195 -0.064993034 -0.063125717 -0.14528683 -388.68405 0 1893100 -388.68405 -388.68405 -0.11991302 -0.1586788 -0.096414759 -0.10464552 -388.68405 0 1893200 -388.68405 -388.68405 -0.12239387 0.099032545 -0.19926457 -0.26694957 -388.68405 0 1893300 -388.68405 -388.68405 -0.011604652 -0.12148556 0.015351036 0.071320569 -388.68405 0 1893400 -388.68405 -388.68405 -0.0042797872 -0.0064365418 -0.007248822 0.00084600213 -388.68405 0 1893463 -388.68405 -388.68405 0.0013659229 0.0033165632 0.0068507367 -0.0060695311 -388.68405 0 Loop time of 0.481807 on 1 procs for 843 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 = -388.670384398 -388.684053493 -388.684053493 Force two-norm initial, final = 1.22845 1.19137e-05 Force max component initial, final = 1.06693 8.17262e-06 Final line search alpha, max atom move = 1 8.17262e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38714 | 0.38714 | 0.38714 | 0.0 | 80.35 Neigh | 0.030804 | 0.030804 | 0.030804 | 0.0 | 6.39 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.51 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.13 Other | | 0.04624 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 107 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 : 1893463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893463 -388.60995 -388.60995 459.37998 436.3071 211.5485 730.28434 -388.60995 0 1893500 -388.62303 -388.62303 -19.647267 -49.030116 14.811376 -24.723061 -388.62303 0 1893600 -388.62797 -388.62797 -7.1475754 6.486809 -25.707474 -2.2220611 -388.62797 0 1893700 -388.629 -388.629 0.65940533 5.4816582 0.46845976 -3.971902 -388.629 0 1893800 -388.62902 -388.62902 2.7227641 2.7626191 3.5210197 1.8846533 -388.62902 0 1893900 -388.62904 -388.62904 1.6212721 3.0092905 1.9380681 -0.083542266 -388.62904 0 1894000 -388.62904 -388.62904 -0.52547888 -0.65795153 -1.0212443 0.1027592 -388.62904 0 1894100 -388.62904 -388.62904 -0.13221587 -0.18226391 -0.18208882 -0.032294887 -388.62904 0 1894200 -388.62904 -388.62904 0.3357298 0.34369584 1.2628876 -0.59939407 -388.62904 0 1894300 -388.62904 -388.62904 -0.0072967856 -0.084535016 0.060335928 0.0023087301 -388.62904 0 1894366 -388.62904 -388.62904 -0.0062411351 -0.020087197 -0.041896905 0.043260698 -388.62904 0 Loop time of 0.526809 on 1 procs for 903 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 = -388.609948965 -388.629039276 -388.629039276 Force two-norm initial, final = 1.08168 7.91062e-05 Force max component initial, final = 0.871126 5.15781e-05 Final line search alpha, max atom move = 1 5.15781e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41366 | 0.41366 | 0.41366 | 0.0 | 78.52 Neigh | 0.043783 | 0.043783 | 0.043783 | 0.0 | 8.31 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 3.60 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.12 Other | | 0.04965 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 121.983 Neighbor list builds = 153 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894366 -388.60002 -388.60002 419.41696 418.65932 269.62538 569.96618 -388.60002 0 1894400 -388.61394 -388.61394 -61.249377 63.657466 120.32025 -367.72585 -388.61394 0 1894500 -388.61532 -388.61532 -38.419543 1.7715831 -104.65091 -12.379303 -388.61532 0 1894600 -388.61609 -388.61609 -0.41370266 -0.40649424 -0.47307647 -0.36153727 -388.61609 0 1894700 -388.6161 -388.6161 -0.050174366 -0.039835542 -0.10737727 -0.0033102828 -388.6161 0 1894800 -388.6161 -388.6161 -0.047515467 -0.027206435 -0.02823466 -0.087105306 -388.6161 0 1894900 -388.6161 -388.6161 -0.021300654 -0.064030429 -0.013576639 0.013705106 -388.6161 0 1894958 -388.6161 -388.6161 -0.035319075 -0.039708005 -0.036577549 -0.029671672 -388.6161 0 Loop time of 0.346869 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 = -388.600016431 -388.616096559 -388.616096559 Force two-norm initial, final = 0.930626 9.59966e-05 Force max component initial, final = 0.681535 4.75562e-05 Final line search alpha, max atom move = 1 4.75562e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27349 | 0.27349 | 0.27349 | 0.0 | 78.85 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 8.12 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 3.55 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.13 Other | | 0.03239 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14126 ave 14126 max 14126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14126 Ave neighs/atom = 121.776 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894958 -388.6182 -388.6182 437.42775 515.11945 73.291708 723.87208 -388.6182 0 1895000 -388.63174 -388.63174 275.37639 47.990665 536.04132 242.09719 -388.63174 0 1895100 -388.63461 -388.63461 18.601417 5.3777315 12.99804 37.428479 -388.63461 0 1895200 -388.63483 -388.63483 -7.1273028 -14.160489 -3.6082907 -3.6131291 -388.63483 0 1895300 -388.63484 -388.63484 -1.7550281 -2.441442 -0.26809894 -2.5555433 -388.63484 0 1895400 -388.63485 -388.63485 0.095392144 1.134565 0.25939548 -1.107784 -388.63485 0 1895500 -388.63486 -388.63486 0.3788596 0.33054402 0.35442063 0.45161415 -388.63486 0 1895600 -388.63486 -388.63486 0.095899976 -0.076660324 0.1592324 0.20512785 -388.63486 0 1895700 -388.63486 -388.63486 0.010013847 0.0042891195 -0.038775293 0.064527714 -388.63486 0 1895800 -388.63486 -388.63486 -0.25241417 -0.27271808 -0.23130066 -0.25322377 -388.63486 0 1895900 -388.63486 -388.63486 0.015901707 0.034759819 0.021597602 -0.0086522998 -388.63486 0 1896000 -388.63486 -388.63486 0.035154064 0.061807006 0.028980201 0.014674986 -388.63486 0 1896100 -388.63486 -388.63486 0.015551407 0.013030822 0.033843102 -0.00021970089 -388.63486 0 1896200 -388.63486 -388.63486 0.00042924587 -0.00019087847 0.0017281969 -0.00024958082 -388.63486 0 1896300 -388.63486 -388.63486 -5.9460787e-07 6.5121311e-06 1.1880035e-05 -2.017599e-05 -388.63486 0 1896400 -388.63486 -388.63486 -2.2423141e-09 5.7548945e-08 -7.063286e-08 6.3569732e-09 -388.63486 0 1896500 -388.63486 -388.63486 -8.0138613e-09 3.2797443e-09 -4.2641446e-09 -2.3057184e-08 -388.63486 0 1896525 -388.63486 -388.63486 2.003924e-09 3.0601208e-09 -4.7220824e-10 3.4238595e-09 -388.63486 0 Loop time of 0.884564 on 1 procs for 1567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618201599 -388.634856107 -388.634856107 Force two-norm initial, final = 1.08255 7.20177e-12 Force max component initial, final = 0.867055 4.10153e-12 Final line search alpha, max atom move = 1 4.10153e-12 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71975 | 0.71975 | 0.71975 | 0.0 | 81.37 Neigh | 0.047078 | 0.047078 | 0.047078 | 0.0 | 5.32 Comm | 0.030634 | 0.030634 | 0.030634 | 0.0 | 3.46 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.13 Other | | 0.08575 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896525 -388.65863 -388.65863 219.5449 252.55547 76.717614 329.36162 -388.65863 0 1896600 -388.66056 -388.66056 -10.767054 -3.8131197 -6.3778162 -22.110225 -388.66056 0 1896700 -388.66064 -388.66064 0.070189052 0.45913474 2.7444262 -2.9929938 -388.66064 0 1896800 -388.66064 -388.66064 -0.68758927 -0.55820882 -0.51493643 -0.98962255 -388.66064 0 1896900 -388.66064 -388.66064 0.0355689 0.03534768 0.03766809 0.03369093 -388.66064 0 1896947 -388.66064 -388.66064 0.028189675 0.03399285 0.028092556 0.022483618 -388.66064 0 Loop time of 0.256977 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658630986 -388.660642338 -388.660642338 Force two-norm initial, final = 0.514428 5.94986e-05 Force max component initial, final = 0.395249 4.08069e-05 Final line search alpha, max atom move = 1 4.08069e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19459 | 0.19459 | 0.19459 | 0.0 | 75.72 Neigh | 0.029182 | 0.029182 | 0.029182 | 0.0 | 11.36 Comm | 0.0094955 | 0.0094955 | 0.0094955 | 0.0 | 3.70 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.12 Other | | 0.02335 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1896947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896947 -388.67729 -388.67729 154.45175 180.90825 54.653583 227.79343 -388.67729 0 1897000 -388.6781 -388.6781 -0.089250727 -1.6350152 0.6499023 0.71736072 -388.6781 0 1897100 -388.67815 -388.67815 -0.2018689 -0.062450166 -0.23824101 -0.30491552 -388.67815 0 1897200 -388.67815 -388.67815 -0.011805448 -0.12572375 0.031827362 0.058480045 -388.67815 0 1897270 -388.67815 -388.67815 -0.0010365985 -0.00068102075 -0.0009056538 -0.0015231211 -388.67815 0 Loop time of 0.194435 on 1 procs for 323 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 = -388.677287483 -388.678150861 -388.678150861 Force two-norm initial, final = 0.360582 8.72373e-06 Force max component initial, final = 0.273509 2.09532e-06 Final line search alpha, max atom move = 1 2.09532e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1486 | 0.1486 | 0.1486 | 0.0 | 76.43 Neigh | 0.020252 | 0.020252 | 0.020252 | 0.0 | 10.42 Comm | 0.0071893 | 0.0071893 | 0.0071893 | 0.0 | 3.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.12 Other | | 0.01812 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1897270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897270 -388.68348 -388.68348 48.466079 57.100261 17.209888 71.08809 -388.68348 0 1897300 -388.68355 -388.68355 -1.2001478 -3.1769332 0.7251062 -1.1486162 -388.68355 0 1897400 -388.68356 -388.68356 -1.7681939 -1.3440875 -1.8793051 -2.0811891 -388.68356 0 1897500 -388.68356 -388.68356 -1.6878743 -2.0939809 -1.9479495 -1.0216925 -388.68356 0 1897600 -388.68356 -388.68356 -1.2702944 -1.4370893 -1.2707901 -1.1030039 -388.68356 0 1897700 -388.68356 -388.68356 0.21051938 0.31461994 0.075051832 0.24188638 -388.68356 0 1897800 -388.68356 -388.68356 0.13743986 0.098747643 -0.11047561 0.42404755 -388.68356 0 1897900 -388.68356 -388.68356 0.20462914 0.17152933 0.062310479 0.38004759 -388.68356 0 1898000 -388.68356 -388.68356 -0.00078250003 0.02875442 -0.018246628 -0.012855292 -388.68356 0 1898100 -388.68356 -388.68356 0.0001346251 0.0007556015 -0.00044634061 9.4614392e-05 -388.68356 0 1898200 -388.68356 -388.68356 -1.3344432e-05 -1.1162661e-05 -8.0098948e-06 -2.0860739e-05 -388.68356 0 1898242 -388.68356 -388.68356 -1.190021e-07 7.143781e-07 -1.6201591e-07 -9.0936847e-07 -388.68356 0 Loop time of 0.514044 on 1 procs for 972 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 = -388.683482247 -388.683562984 -388.683562984 Force two-norm initial, final = 0.113038 4.01293e-09 Force max component initial, final = 0.0853839 1.09227e-09 Final line search alpha, max atom move = 1 1.09227e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 85.09 Neigh | 0.0046101 | 0.0046101 | 0.0046101 | 0.0 | 0.90 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.40 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.14 Other | | 0.05372 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1898242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898242 -388.67578 -388.67578 -68.872358 -81.471781 -24.454928 -100.69037 -388.67578 0 1898300 -388.67593 -388.67593 0.27332603 -1.4313366 1.7036298 0.54768492 -388.67593 0 1898400 -388.67594 -388.67594 1.405777 0.86408714 1.9998606 1.3533832 -388.67594 0 1898500 -388.67594 -388.67594 0.0077434091 0.0073146566 0.0033470658 0.012568505 -388.67594 0 1898600 -388.67594 -388.67594 1.0719334e-05 -0.00045208221 0.00051622451 -3.19843e-05 -388.67594 0 1898700 -388.67594 -388.67594 2.0392856e-06 -3.7575323e-06 8.2965308e-06 1.5788584e-06 -388.67594 0 1898800 -388.67594 -388.67594 3.3987423e-09 6.3273079e-09 -1.0336915e-08 1.4205834e-08 -388.67594 0 1898900 -388.67594 -388.67594 2.9232211e-08 1.4967665e-08 4.8555226e-08 2.4173742e-08 -388.67594 0 1899000 -388.67594 -388.67594 2.0684112e-09 1.777718e-09 -8.7226714e-10 5.2997826e-09 -388.67594 0 1899047 -388.67594 -388.67594 1.9994929e-09 5.5057733e-09 -3.3568824e-10 8.283938e-10 -388.67594 0 Loop time of 0.434949 on 1 procs for 805 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 = -388.675776579 -388.675938139 -388.675938139 Force two-norm initial, final = 0.160567 7.70872e-12 Force max component initial, final = 0.120952 6.61311e-12 Final line search alpha, max atom move = 1 6.61311e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 83.52 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.56 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.14 Other | | 0.04476 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899047 -388.65572 -388.65572 -156.07437 -186.04843 -55.983892 -226.19078 -388.65572 0 1899100 -388.65655 -388.65655 12.97873 20.096528 -7.2819839 26.121646 -388.65655 0 1899200 -388.65665 -388.65665 3.1388389 2.5857044 3.1609824 3.6698299 -388.65665 0 1899300 -388.65666 -388.65666 -0.81180184 -0.52903154 -0.82026166 -1.0861123 -388.65666 0 1899400 -388.65666 -388.65666 0.20360217 0.66593148 1.2680105 -1.3231355 -388.65666 0 1899500 -388.65666 -388.65666 0.0067529287 0.023274737 0.0025720122 -0.0055879637 -388.65666 0 1899600 -388.65666 -388.65666 0.017214198 0.016627926 0.019736167 0.015278501 -388.65666 0 1899700 -388.65666 -388.65666 0.0031139195 0.0054089046 0.0020371878 0.001895666 -388.65666 0 1899800 -388.65666 -388.65666 2.6246024e-05 0.0001134355 6.2489749e-06 -4.0946406e-05 -388.65666 0 1899900 -388.65666 -388.65666 1.4281348e-08 1.6841775e-08 1.2093393e-08 1.3908876e-08 -388.65666 0 1899922 -388.65666 -388.65666 -1.8250234e-09 3.9714746e-10 2.4197814e-09 -8.2919992e-09 -388.65666 0 Loop time of 0.479625 on 1 procs for 875 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 = -388.655724481 -388.656656343 -388.656656343 Force two-norm initial, final = 0.363113 1.64543e-11 Force max component initial, final = 0.271666 9.95808e-12 Final line search alpha, max atom move = 1 9.95808e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39327 | 0.39327 | 0.39327 | 0.0 | 82.00 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 4.40 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 3.49 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04785 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1899922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899922 -388.62805 -388.62805 -204.39337 -239.07132 -74.118069 -299.99072 -388.62805 0 1900000 -388.63011 -388.63011 4.3750931 5.4217626 10.903868 -3.2003509 -388.63011 0 1900100 -388.63017 -388.63017 -1.6243926 -1.0440613 3.7128358 -7.5419523 -388.63017 0 1900200 -388.63018 -388.63018 -0.19210259 -0.13064906 -0.25609948 -0.18955922 -388.63018 0 1900300 -388.63018 -388.63018 -0.10648633 -0.27182485 0.083666073 -0.13130022 -388.63018 0 1900400 -388.63018 -388.63018 0.044267848 0.049533419 0.041939604 0.041330522 -388.63018 0 1900500 -388.63018 -388.63018 -0.00055117883 0.0014448633 -0.0010818057 -0.002016594 -388.63018 0 1900600 -388.63018 -388.63018 -0.00011291541 -0.00016922461 -0.0001287153 -4.0806307e-05 -388.63018 0 1900700 -388.63018 -388.63018 4.3784363e-08 4.9928027e-08 3.0052042e-08 5.137302e-08 -388.63018 0 1900753 -388.63018 -388.63018 -9.1666365e-08 -7.3943875e-08 -1.0620946e-07 -9.4845758e-08 -388.63018 0 Loop time of 0.456153 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628051041 -388.630175961 -388.630175961 Force two-norm initial, final = 0.475905 1.99997e-10 Force max component initial, final = 0.360167 1.2742e-10 Final line search alpha, max atom move = 1 1.2742e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37432 | 0.37432 | 0.37432 | 0.0 | 82.06 Neigh | 0.019873 | 0.019873 | 0.019873 | 0.0 | 4.36 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 3.48 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.14 Other | | 0.04538 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14086 Ave neighs/atom = 121.431 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 : 1900753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900753 -388.60412 -388.60412 -357.60201 -517.22103 -81.576314 -474.00867 -388.60412 0 1900800 -388.60969 -388.60969 -211.74188 -287.84133 -111.89774 -235.48657 -388.60969 0 1900900 -388.61027 -388.61027 -6.1196134 -5.1560487 -7.2282202 -5.9745714 -388.61027 0 1901000 -388.6103 -388.6103 2.3651129 6.2265476 0.072088088 0.79670295 -388.6103 0 1901100 -388.6103 -388.6103 0.62888012 -0.68043085 3.4669469 -0.89987564 -388.6103 0 1901200 -388.6103 -388.6103 0.15764171 0.34700309 0.20872087 -0.082798816 -388.6103 0 1901300 -388.6103 -388.6103 0.086438354 0.048331703 0.039761656 0.1712217 -388.6103 0 1901400 -388.6103 -388.6103 0.16056901 0.076130814 0.28154825 0.12402796 -388.6103 0 1901500 -388.6103 -388.6103 0.025946088 0.03223771 0.027133681 0.018466872 -388.6103 0 1901600 -388.6103 -388.6103 -0.012763598 -0.010180906 -0.016431312 -0.011678575 -388.6103 0 1901619 -388.6103 -388.6103 0.0069612449 0.0051723944 0.0052742766 0.010437064 -388.6103 0 Loop time of 0.486572 on 1 procs for 866 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 = -388.604124988 -388.610303649 -388.610303649 Force two-norm initial, final = 0.857557 1.53434e-05 Force max component initial, final = 0.620574 1.25185e-05 Final line search alpha, max atom move = 1 1.25185e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 80.19 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 6.40 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 3.53 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.13 Other | | 0.04731 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14118 ave 14118 max 14118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14118 Ave neighs/atom = 121.707 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 : 1901619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901619 -388.59619 -388.59619 -317.02066 -390.77535 -77.759554 -482.52708 -388.59619 0 1901700 -388.63302 -388.63302 -337.86476 -18.199671 -595.63734 -399.75728 -388.63302 0 1901800 -388.63887 -388.63887 -16.324517 -1.2766828 -9.061416 -38.635452 -388.63887 0 1901900 -388.639 -388.639 3.5525655 5.7767937 5.2073309 -0.32642815 -388.639 0 1902000 -388.63901 -388.63901 -2.026707 -4.9644859 4.7882587 -5.9038938 -388.63901 0 1902100 -388.63902 -388.63902 0.36351574 0.1354037 0.89484422 0.060299297 -388.63902 0 1902200 -388.63902 -388.63902 0.3059183 -0.91342167 0.66632025 1.1648563 -388.63902 0 1902300 -388.63902 -388.63902 -1.1601012 0.047028309 -2.0847363 -1.4425957 -388.63902 0 1902400 -388.63902 -388.63902 0.15887445 0.13420225 0.2824802 0.059940914 -388.63902 0 1902500 -388.63902 -388.63902 -0.0018245487 -0.0018791294 -0.0015999307 -0.0019945859 -388.63902 0 1902577 -388.63902 -388.63902 8.126061e-06 8.6040181e-07 2.2216588e-06 2.1296122e-05 -388.63902 0 Loop time of 0.54858 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596186017 -388.639023055 -388.639023055 Force two-norm initial, final = 0.763233 1.41946e-07 Force max component initial, final = 0.578313 2.5537e-08 Final line search alpha, max atom move = 1 2.5537e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43329 | 0.43329 | 0.43329 | 0.0 | 78.98 Neigh | 0.041946 | 0.041946 | 0.041946 | 0.0 | 7.65 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 3.62 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.05275 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14244 ave 14244 max 14244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14244 Ave neighs/atom = 122.793 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902577 -388.6869 -388.6869 -488.04932 -411.25202 -235.67234 -817.2236 -388.6869 0 1902600 -388.6989 -388.6989 62.840468 51.316047 70.678415 66.52694 -388.6989 0 1902700 -388.70156 -388.70156 -26.275331 -19.417431 -14.817211 -44.59135 -388.70156 0 1902800 -388.70174 -388.70174 -20.905274 -23.183894 -33.949047 -5.5828814 -388.70174 0 1902900 -388.70174 -388.70174 -1.515218 -0.86830049 -2.5189807 -1.1583728 -388.70174 0 1903000 -388.70175 -388.70175 0.073036256 0.24742224 -0.48579855 0.45748508 -388.70175 0 1903100 -388.70175 -388.70175 0.00047634371 0.056359873 -0.041470789 -0.013460053 -388.70175 0 1903200 -388.70175 -388.70175 -0.00010229933 0.0010853867 0.0016097594 -0.0030020441 -388.70175 0 1903235 -388.70175 -388.70175 -1.6319459e-05 0.00037762147 -0.00024133194 -0.00018524791 -388.70175 0 Loop time of 0.395937 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686901632 -388.701746705 -388.701746705 Force two-norm initial, final = 1.15599 5.91601e-07 Force max component initial, final = 0.976093 4.50452e-07 Final line search alpha, max atom move = 1 4.50452e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29743 | 0.29743 | 0.29743 | 0.0 | 75.12 Neigh | 0.046594 | 0.046594 | 0.046594 | 0.0 | 11.77 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 3.81 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03626 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14250 ave 14250 max 14250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14250 Ave neighs/atom = 122.845 Neighbor list builds = 165 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903235 -388.77852 -388.77852 -395.65573 -349.07791 -176.8859 -661.00338 -388.77852 0 1903300 -388.78964 -388.78964 -122.33737 -181.74706 -139.31814 -45.946918 -388.78964 0 1903400 -388.7905 -388.7905 5.5619475 5.6537893 -0.24120149 11.273255 -388.7905 0 1903500 -388.79061 -388.79061 1.7908213 3.415264 2.7019627 -0.74476269 -388.79061 0 1903600 -388.79062 -388.79062 -0.84661649 -1.0971306 -0.32850979 -1.1142091 -388.79062 0 1903700 -388.79062 -388.79062 -0.021570285 -0.05469594 -0.040289635 0.030274721 -388.79062 0 1903800 -388.79062 -388.79062 -0.054309933 -0.041889269 -0.010854731 -0.1101858 -388.79062 0 1903815 -388.79062 -388.79062 0.0054700098 0.022452471 -0.0030425857 -0.0029998556 -388.79062 0 Loop time of 0.360064 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 = -388.778522545 -388.790618308 -388.790618308 Force two-norm initial, final = 0.952368 4.01308e-05 Force max component initial, final = 0.788509 2.67572e-05 Final line search alpha, max atom move = 1 2.67572e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26564 | 0.26564 | 0.26564 | 0.0 | 73.78 Neigh | 0.047628 | 0.047628 | 0.047628 | 0.0 | 13.23 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 3.84 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03247 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14274 ave 14274 max 14274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14274 Ave neighs/atom = 123.052 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903815 -388.88517 -388.88517 -279.09486 -191.14071 -99.708981 -546.43489 -388.88517 0 1903900 -388.89555 -388.89555 -63.867359 -31.98237 -99.810125 -59.809582 -388.89555 0 1904000 -388.89577 -388.89577 -5.1848006 -4.3915419 -5.8110847 -5.3517753 -388.89577 0 1904100 -388.89578 -388.89578 1.1980011 1.5817946 0.69587223 1.3163365 -388.89578 0 1904200 -388.89578 -388.89578 -0.84345811 -0.39822062 -1.2753413 -0.85681245 -388.89578 0 1904300 -388.89578 -388.89578 0.013249024 0.041765402 0.095204209 -0.097222539 -388.89578 0 1904400 -388.89578 -388.89578 0.045759052 0.11927035 -0.029524092 0.047530902 -388.89578 0 1904500 -388.89578 -388.89578 -0.0079121099 -0.03788324 -0.092296471 0.10644338 -388.89578 0 1904600 -388.89578 -388.89578 0.016190687 0.012399627 -0.011772955 0.047945388 -388.89578 0 1904700 -388.89578 -388.89578 -0.00037177374 -0.00026748152 -0.00015046869 -0.00069737101 -388.89578 0 1904800 -388.89578 -388.89578 8.3386439e-06 -5.0759377e-06 -1.7535321e-05 4.762719e-05 -388.89578 0 1904900 -388.89578 -388.89578 -5.5677561e-08 9.2092976e-07 -2.9185335e-07 -7.9610909e-07 -388.89578 0 1905000 -388.89578 -388.89578 -2.834962e-09 -5.1268075e-09 -5.9872534e-09 2.6091749e-09 -388.89578 0 1905048 -388.89578 -388.89578 -8.5883353e-10 -2.6122288e-10 -2.1004365e-09 -2.1484121e-10 -388.89578 0 Loop time of 0.698597 on 1 procs for 1233 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 = -388.885173769 -388.895776637 -388.895776637 Force two-norm initial, final = 0.745185 4.9854e-12 Force max component initial, final = 0.651203 2.50046e-12 Final line search alpha, max atom move = 1 2.50046e-12 Iterations, force evaluations = 1233 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56787 | 0.56787 | 0.56787 | 0.0 | 81.29 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 5.19 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 3.50 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.06896 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905048 -389.00512 -389.00512 -346.90423 -155.29617 -69.843387 -815.57314 -389.00512 0 1905100 -389.01706 -389.01706 -27.018072 -3.9032946 -43.818533 -33.33239 -389.01706 0 1905200 -389.01792 -389.01792 2.139049 10.990547 -0.018146224 -4.5552539 -389.01792 0 1905300 -389.01794 -389.01794 -0.15925428 -0.327473 0.0025598625 -0.15284971 -389.01794 0 1905400 -389.01795 -389.01795 2.103495 3.1723218 1.8651414 1.2730217 -389.01795 0 1905500 -389.01795 -389.01795 0.0055162465 0.0057197293 0.0041728448 0.0066561654 -389.01795 0 1905600 -389.01795 -389.01795 -3.7970609e-07 1.8878295e-06 3.0898533e-06 -6.1168011e-06 -389.01795 0 1905700 -389.01795 -389.01795 5.8802126e-07 -2.4261982e-07 1.2241093e-06 7.8257436e-07 -389.01795 0 1905800 -389.01795 -389.01795 3.8453111e-08 -1.5252054e-07 5.1047579e-08 2.168323e-07 -389.01795 0 1905900 -389.01795 -389.01795 -5.2972047e-09 -4.7539626e-09 -5.1120591e-09 -6.0255926e-09 -389.01795 0 1905947 -389.01795 -389.01795 3.6849835e-09 8.4531924e-09 -5.2958251e-09 7.8975832e-09 -389.01795 0 Loop time of 0.504273 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005123304 -389.017947011 -389.017947011 Force two-norm initial, final = 1.03268 1.66566e-11 Force max component initial, final = 0.971042 1.00532e-11 Final line search alpha, max atom move = 1 1.00532e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40732 | 0.40732 | 0.40732 | 0.0 | 80.77 Neigh | 0.028191 | 0.028191 | 0.028191 | 0.0 | 5.59 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 3.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.04993 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905947 -389.14363 -389.14363 -418.18223 -283.93641 -155.73423 -814.87605 -389.14363 0 1906000 -389.15434 -389.15434 -11.832848 7.502235 -33.957837 -9.0429429 -389.15434 0 1906100 -389.15488 -389.15488 6.9122385 10.739074 10.754855 -0.75721393 -389.15488 0 1906200 -389.1549 -389.1549 0.85220046 0.19872397 1.5343277 0.82354975 -389.1549 0 1906300 -389.1549 -389.1549 4.1574093 5.8722077 2.7466659 3.8533543 -389.1549 0 1906400 -389.1549 -389.1549 0.096684412 -0.056830295 -0.078087343 0.42497087 -389.1549 0 1906500 -389.1549 -389.1549 -0.16561215 -0.2709109 -0.19012199 -0.035803561 -389.1549 0 1906600 -389.1549 -389.1549 0.019328979 0.063067791 0.048998115 -0.054078968 -389.1549 0 1906700 -389.1549 -389.1549 -0.0058040342 -0.0039797736 -0.0025980315 -0.010834298 -389.1549 0 1906800 -389.1549 -389.1549 0.001373884 0.0010752767 0.0015500243 0.001496351 -389.1549 0 1906900 -389.1549 -389.1549 1.5471556e-05 0.00014303614 -4.1634386e-05 -5.4987088e-05 -389.1549 0 1907000 -389.1549 -389.1549 2.8752716e-05 -6.5131415e-05 0.00010029141 5.1098152e-05 -389.1549 0 1907100 -389.1549 -389.1549 -2.5502075e-06 -2.6289109e-06 -2.6078859e-06 -2.4138256e-06 -389.1549 0 1907200 -389.1549 -389.1549 -4.5404874e-10 -5.2133814e-12 1.7287876e-09 -3.0857205e-09 -389.1549 0 1907251 -389.1549 -389.1549 1.2931526e-09 1.668085e-09 5.3478901e-10 1.6765838e-09 -389.1549 0 Loop time of 0.711204 on 1 procs for 1304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143630305 -389.15489963 -389.15489963 Force two-norm initial, final = 1.09095 4.78101e-12 Force max component initial, final = 0.969292 1.99443e-12 Final line search alpha, max atom move = 1 1.99443e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58823 | 0.58823 | 0.58823 | 0.0 | 82.71 Neigh | 0.026457 | 0.026457 | 0.026457 | 0.0 | 3.72 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 3.44 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.13 Other | | 0.07097 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907251 -389.28511 -389.28511 -272.61573 -87.722712 -68.326036 -661.79843 -389.28511 0 1907300 -389.29263 -389.29263 -16.748552 -3.618207 1.4842385 -48.111688 -389.29263 0 1907400 -389.29285 -389.29285 -4.1387495 -12.15122 -1.1271227 0.86209408 -389.29285 0 1907500 -389.29285 -389.29285 -0.30070275 -1.0813023 0.57881009 -0.3996161 -389.29285 0 1907600 -389.29285 -389.29285 -0.43958747 -0.4394413 -0.53515568 -0.34416542 -389.29285 0 1907700 -389.29285 -389.29285 -0.019173012 0.20164665 -0.053145626 -0.20602006 -389.29285 0 1907800 -389.29285 -389.29285 -0.059071449 0.0049498461 -0.057775418 -0.12438877 -389.29285 0 1907900 -389.29285 -389.29285 -0.033172484 -0.023717211 -0.033367484 -0.042432758 -389.29285 0 1908000 -389.29285 -389.29285 -0.051174415 -0.072684481 -0.020807047 -0.060031716 -389.29285 0 1908022 -389.29285 -389.29285 5.2216304e-05 0.00080454849 -0.0014909744 0.00084307486 -389.29285 0 Loop time of 0.429533 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285106059 -389.292848158 -389.292848158 Force two-norm initial, final = 0.848009 2.87774e-06 Force max component initial, final = 0.786589 1.77129e-06 Final line search alpha, max atom move = 1 1.77129e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34852 | 0.34852 | 0.34852 | 0.0 | 81.14 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 5.31 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 3.51 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.14 Other | | 0.04244 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 82 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 : 1908022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908022 -389.41374 -389.41374 -154.68874 61.667197 -10.134271 -515.59916 -389.41374 0 1908100 -389.41897 -389.41897 1.9756106 14.233566 -21.844692 13.537958 -389.41897 0 1908200 -389.41906 -389.41906 -0.70303309 -0.5656762 -0.93604723 -0.60737586 -389.41906 0 1908300 -389.41907 -389.41907 -0.070913389 0.016061828 0.38432404 -0.61312604 -389.41907 0 1908400 -389.41907 -389.41907 -0.026171194 0.010652516 -0.072503229 -0.016662871 -389.41907 0 1908500 -389.41907 -389.41907 5.7816156e-06 0.00051671159 -0.0015343311 0.0010349643 -389.41907 0 1908600 -389.41907 -389.41907 8.438779e-06 9.0315938e-06 8.551677e-06 7.7330662e-06 -389.41907 0 1908700 -389.41907 -389.41907 3.0366326e-07 2.8455055e-07 3.0770573e-07 3.1873351e-07 -389.41907 0 1908800 -389.41907 -389.41907 -3.8686142e-08 -5.3450289e-08 -3.3255598e-08 -2.9352538e-08 -389.41907 0 1908892 -389.41907 -389.41907 -1.4566438e-09 -1.801006e-09 -9.4971656e-10 -1.6192087e-09 -389.41907 0 Loop time of 0.485017 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 = -389.413737171 -389.419067169 -389.419067169 Force two-norm initial, final = 0.662931 3.49401e-12 Force max component initial, final = 0.61252 2.13816e-12 Final line search alpha, max atom move = 1 2.13816e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39278 | 0.39278 | 0.39278 | 0.0 | 80.98 Neigh | 0.026898 | 0.026898 | 0.026898 | 0.0 | 5.55 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 3.51 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.04761 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 97 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 : 1908892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908892 -389.52009 -389.52009 -111.27923 96.448122 7.7429867 -438.0288 -389.52009 0 1908900 -389.52257 -389.52257 17.726098 1.2462965 -4.8393216 56.771319 -389.52257 0 1909000 -389.52334 -389.52334 10.280648 16.532465 9.8382191 4.4712607 -389.52334 0 1909100 -389.52334 -389.52334 -0.51274373 0.35508773 -2.6781702 0.78485125 -389.52334 0 1909200 -389.52334 -389.52334 0.052924281 0.027813318 0.1076546 0.023304929 -389.52334 0 1909300 -389.52334 -389.52334 0.31379085 0.21365304 0.36303463 0.36468488 -389.52334 0 1909400 -389.52334 -389.52334 -0.0012806517 -0.0014995319 -0.00033236446 -0.0020100589 -389.52334 0 1909500 -389.52334 -389.52334 -2.1782711e-05 -5.7498891e-05 -1.8617814e-05 1.0768573e-05 -389.52334 0 1909600 -389.52334 -389.52334 2.8227469e-07 -1.0483431e-06 9.9505802e-07 9.001092e-07 -389.52334 0 1909669 -389.52334 -389.52334 -1.0519296e-08 -4.312881e-09 -1.7336217e-08 -9.9087898e-09 -389.52334 0 Loop time of 0.439874 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 = -389.520089976 -389.523341921 -389.523341921 Force two-norm initial, final = 0.567188 3.99547e-11 Force max component initial, final = 0.520206 2.05856e-11 Final line search alpha, max atom move = 1 2.05856e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 80.46 Neigh | 0.026642 | 0.026642 | 0.026642 | 0.0 | 6.06 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04309 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 Neighbor list builds = 96 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 : 1909669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909669 -389.59576 -389.59576 -116.07942 41.28291 29.590201 -419.11138 -389.59576 0 1909700 -389.5976 -389.5976 -67.324582 -82.680197 -56.60201 -62.69154 -389.5976 0 1909800 -389.59777 -389.59777 -1.9508084 -3.1246554 -2.4478045 -0.27996537 -389.59777 0 1909900 -389.59778 -389.59778 0.26696421 0.33590865 0.24959241 0.21539156 -389.59778 0 1910000 -389.59778 -389.59778 0.0072806073 0.0072309339 0.005306524 0.0093043641 -389.59778 0 1910100 -389.59778 -389.59778 -9.5877362e-05 -0.00010672806 -8.9812713e-05 -9.1091315e-05 -389.59778 0 1910200 -389.59778 -389.59778 -6.7863831e-09 -1.8731965e-07 -1.3373557e-07 3.0069607e-07 -389.59778 0 1910300 -389.59778 -389.59778 -2.3577757e-08 -2.8235985e-08 -2.0253359e-08 -2.2243927e-08 -389.59778 0 1910337 -389.59778 -389.59778 -7.742319e-10 -1.4291179e-09 -8.8482254e-10 -8.7552954e-12 -389.59778 0 Loop time of 0.368982 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59575911 -389.597775771 -389.597775771 Force two-norm initial, final = 0.518899 4.38204e-12 Force max component initial, final = 0.497657 1.69628e-12 Final line search alpha, max atom move = 1 1.69628e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 81.59 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 4.84 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 3.52 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.13 Other | | 0.03649 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14392 ave 14392 max 14392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14392 Ave neighs/atom = 124.069 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 : 1910337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910337 -389.6403 -389.6403 -76.997099 -38.960255 37.933425 -229.96447 -389.6403 0 1910400 -389.64083 -389.64083 -1.4556139 2.9730497 -5.39207 -1.9478216 -389.64083 0 1910500 -389.64084 -389.64084 -0.48388166 -1.8918344 0.73583236 -0.29564292 -389.64084 0 1910600 -389.64084 -389.64084 -1.4242278 -0.73494221 -2.5019686 -1.0357727 -389.64084 0 1910700 -389.64084 -389.64084 -0.10337528 0.19630285 0.018078613 -0.5245073 -389.64084 0 1910800 -389.64084 -389.64084 -0.03282227 -0.13549245 0.15239172 -0.11536607 -389.64084 0 1910900 -389.64084 -389.64084 -0.039597916 -0.031931068 -0.045178808 -0.041683872 -389.64084 0 1911000 -389.64084 -389.64084 -6.4059009e-05 -0.00011266583 8.7282511e-05 -0.00016679371 -389.64084 0 1911100 -389.64084 -389.64084 -3.9111319e-07 -4.6197303e-07 -4.2693536e-07 -2.8443118e-07 -389.64084 0 1911182 -389.64084 -389.64084 1.2416395e-08 -8.5710234e-09 5.0594749e-09 4.0760733e-08 -389.64084 0 Loop time of 0.457272 on 1 procs for 845 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 = -389.640295432 -389.640844307 -389.640844307 Force two-norm initial, final = 0.287961 5.91208e-11 Force max component initial, final = 0.273018 4.8399e-11 Final line search alpha, max atom move = 1 4.8399e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38219 | 0.38219 | 0.38219 | 0.0 | 83.58 Neigh | 0.011643 | 0.011643 | 0.011643 | 0.0 | 2.55 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 3.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.13 Other | | 0.04701 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14452 Ave neighs/atom = 124.586 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 : 1911182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911182 -389.65743 -389.65743 -21.032543 -52.466023 55.490189 -66.121795 -389.65743 0 1911200 -389.65746 -389.65746 2.9432729 1.8613898 3.0321204 3.9363085 -389.65746 0 1911300 -389.65747 -389.65747 0.76744783 0.65282696 1.6198245 0.029692052 -389.65747 0 1911400 -389.65747 -389.65747 0.22575738 0.39399068 0.26908946 0.014192013 -389.65747 0 1911500 -389.65747 -389.65747 0.21869441 0.079791105 0.076149694 0.50014243 -389.65747 0 1911600 -389.65747 -389.65747 -0.00030209787 0.00055783926 -0.00029331626 -0.0011708166 -389.65747 0 1911650 -389.65747 -389.65747 -1.1266301e-05 1.4576847e-05 8.7750996e-06 -5.7150851e-05 -389.65747 0 Loop time of 0.250551 on 1 procs for 468 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 = -389.657425675 -389.657468189 -389.657468189 Force two-norm initial, final = 0.120989 4.59687e-07 Force max component initial, final = 0.0784928 9.64921e-08 Final line search alpha, max atom move = 1 9.64921e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21185 | 0.21185 | 0.21185 | 0.0 | 84.55 Neigh | 0.0037448 | 0.0037448 | 0.0037448 | 0.0 | 1.49 Comm | 0.0085115 | 0.0085115 | 0.0085115 | 0.0 | 3.40 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.13 Other | | 0.02606 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 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 : 1911650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911650 -389.65227 -389.65227 3.9116409 -71.167373 64.388606 18.51369 -389.65227 0 1911700 -389.65228 -389.65228 -0.090627385 -0.15037897 -0.47992549 0.3584223 -389.65228 0 1911800 -389.65228 -389.65228 -0.0044171442 -0.0032975827 -0.0048943577 -0.0050594922 -389.65228 0 1911900 -389.65228 -389.65228 -0.0014471984 -0.0010202084 -0.0012254175 -0.0020959692 -389.65228 0 1912000 -389.65228 -389.65228 -2.9350204e-07 3.882689e-06 -4.8234351e-06 6.0240044e-08 -389.65228 0 1912100 -389.65228 -389.65228 -1.2711282e-10 4.3162899e-09 7.2869227e-09 -1.1984551e-08 -389.65228 0 1912151 -389.65228 -389.65228 -1.7178758e-08 -1.7983413e-08 -1.5695147e-08 -1.7857715e-08 -389.65228 0 Loop time of 0.269663 on 1 procs for 501 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 = -389.6522718 -389.652282315 -389.652282315 Force two-norm initial, final = 0.116087 4.13875e-11 Force max component initial, final = 0.08448 2.13498e-11 Final line search alpha, max atom move = 1 2.13498e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23207 | 0.23207 | 0.23207 | 0.0 | 86.06 Neigh | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.22 Comm | 0.0088975 | 0.0088975 | 0.0088975 | 0.0 | 3.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.12 Other | | 0.02771 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1912151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912151 -389.63194 -389.63194 17.300989 -95.079685 68.749181 78.233473 -389.63194 0 1912200 -389.63199 -389.63199 -3.1651537 -2.4362602 -0.11071528 -6.9484857 -389.63199 0 1912300 -389.63199 -389.63199 -0.53138702 0.46519807 -0.16525941 -1.8940997 -389.63199 0 1912400 -389.63199 -389.63199 -0.51296297 -1.2811688 -0.52716057 0.26944047 -389.63199 0 1912500 -389.63199 -389.63199 -0.45550684 -0.3109192 -0.39715422 -0.65844711 -389.63199 0 1912600 -389.63199 -389.63199 0.0024554309 0.00067990165 0.0011376383 0.0055487527 -389.63199 0 1912700 -389.63199 -389.63199 -0.00030490782 -0.00021153029 -0.00053714229 -0.00016605087 -389.63199 0 1912800 -389.63199 -389.63199 -2.6832848e-06 -4.7577304e-06 2.3034618e-06 -5.5955859e-06 -389.63199 0 1912900 -389.63199 -389.63199 -1.2547555e-07 -1.3002143e-07 -1.2889013e-07 -1.1751509e-07 -389.63199 0 1913000 -389.63199 -389.63199 1.0689093e-08 1.2529482e-08 4.9240278e-09 1.461377e-08 -389.63199 0 1913094 -389.63199 -389.63199 -4.9337909e-09 -8.2715746e-09 -1.9116705e-09 -4.6181276e-09 -389.63199 0 Loop time of 0.503808 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.631937631 -389.631993457 -389.631993457 Force two-norm initial, final = 0.16812 1.19355e-11 Force max component initial, final = 0.112866 9.82061e-12 Final line search alpha, max atom move = 1 9.82061e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43386 | 0.43386 | 0.43386 | 0.0 | 86.12 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.23 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 3.24 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.13 Other | | 0.05172 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 1913094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913094 -389.60334 -389.60334 -9.9513619 -174.31351 48.13396 96.325469 -389.60334 0 1913100 -389.60339 -389.60339 -13.136198 -14.651529 -6.379578 -18.377488 -389.60339 0 1913200 -389.60342 -389.60342 -0.26569804 -1.7419083 -5.1408974 6.0857115 -389.60342 0 1913300 -389.60342 -389.60342 0.0037325795 0.0061965188 0.027139624 -0.022138404 -389.60342 0 1913400 -389.60342 -389.60342 0.0069700382 -0.031482913 -0.030809965 0.083202993 -389.60342 0 1913500 -389.60342 -389.60342 -4.2633499e-05 0.0011640938 -0.0011956256 -9.6368676e-05 -389.60342 0 1913600 -389.60342 -389.60342 -5.1292469e-05 0.00018797409 -0.00024788812 -9.3963381e-05 -389.60342 0 1913700 -389.60342 -389.60342 -9.0321447e-07 2.127247e-07 3.9928933e-08 -2.9622971e-06 -389.60342 0 1913800 -389.60342 -389.60342 -1.1828261e-07 -1.2336922e-07 -1.2065619e-07 -1.1082243e-07 -389.60342 0 1913900 -389.60342 -389.60342 1.5118278e-09 1.9336153e-09 -2.3637894e-09 4.9656575e-09 -389.60342 0 1913913 -389.60342 -389.60342 -3.9016122e-09 -3.8891958e-09 -4.3269658e-09 -3.4886749e-09 -389.60342 0 Loop time of 0.440758 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603335331 -389.603418756 -389.603418756 Force two-norm initial, final = 0.243654 1.09539e-11 Force max component initial, final = 0.206927 5.13611e-12 Final line search alpha, max atom move = 1 5.13611e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37645 | 0.37645 | 0.37645 | 0.0 | 85.41 Neigh | 0.0045817 | 0.0045817 | 0.0045817 | 0.0 | 1.04 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 3.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.13 Other | | 0.04456 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 16 Dangerous builds = 9 All done Total wall time: 0:25:37 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6096 13.311413 13.311413 8906.2059 -388.29546 0 100 -389.21508 -389.21508 -69.972767 35.294004 35.293852 -280.50616 -389.21508 0 200 -389.26387 -389.26387 8.2044499 33.944162 33.835631 -43.166442 -389.26387 0 300 -389.27011 -389.27011 -14.434617 -12.04688 -12.333365 -18.923604 -389.27011 0 400 -389.27164 -389.27164 -7.1597603 0.76731272 8.9737037 -31.220297 -389.27164 0 500 -389.27181 -389.27181 -0.036399817 -0.043855711 -0.010736092 -0.054607648 -389.27181 0 600 -389.27181 -389.27181 -0.019129493 -0.041552944 -0.043192238 0.027356705 -389.27181 0 700 -389.27181 -389.27181 -0.02599764 -0.0099090837 -0.02004282 -0.048041018 -389.27181 0 800 -389.27181 -389.27181 8.6228258e-07 -6.5910214e-06 2.5185776e-07 8.9260114e-06 -389.27181 0 900 -389.27181 -389.27181 -1.4403197e-08 -2.4640985e-08 -2.6615083e-08 8.0464771e-09 -389.27181 0 1000 -389.27181 -389.27181 4.3260388e-09 3.3203068e-08 -2.0672245e-08 4.472936e-10 -389.27181 0 1100 -389.27181 -389.27181 3.3904468e-09 3.5297209e-09 1.1858093e-08 -5.216473e-09 -389.27181 0 1200 -389.27181 -389.27181 -4.0423666e-09 6.5811776e-09 -1.8591913e-10 -1.8522358e-08 -389.27181 0 1203 -389.27181 -389.27181 -5.7660373e-09 -7.0293906e-09 -5.9834076e-09 -4.2853136e-09 -389.27181 0 Loop time of 0.741027 on 1 procs for 1203 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 = -388.295458929 -389.271809185 -389.271809185 Force two-norm initial, final = 11.5078 1.25401e-11 Force max component initial, final = 10.5674 8.39436e-12 Final line search alpha, max atom move = 1 8.39436e-12 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52458 | 0.52458 | 0.52458 | 0.0 | 70.79 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 15.78 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 4.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06868 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 392 Dangerous builds = 286 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -389.01122 -389.01122 -1763.2729 -1470.5251 -1447.2359 -2372.0578 -389.01122 0 1300 -389.61847 -389.61847 -86.525156 -153.48844 -24.363744 -81.723287 -389.61847 0 1400 -389.65337 -389.65337 -115.92135 117.12805 -466.42861 1.5365132 -389.65337 0 1500 -389.65791 -389.65791 23.52162 25.629084 29.194354 15.741421 -389.65791 0 1600 -389.65801 -389.65801 -0.43371302 -0.49687293 -0.2643126 -0.53995353 -389.65801 0 1700 -389.65801 -389.65801 1.3801212 1.8449726 0.71092587 1.5844652 -389.65801 0 1800 -389.65801 -389.65801 1.3578079 -0.44389593 2.4280351 2.0892846 -389.65801 0 1900 -389.65801 -389.65801 0.35831111 0.60678483 0.21443324 0.25371527 -389.65801 0 2000 -389.65801 -389.65801 -0.34620379 -0.98033408 -0.48224502 0.42396772 -389.65801 0 2100 -389.65801 -389.65801 -0.62798625 -0.18078034 -0.92135407 -0.78182432 -389.65801 0 2200 -389.65801 -389.65801 -0.28885206 -0.0078882122 -0.35075248 -0.5079155 -389.65801 0 2300 -389.65801 -389.65801 -0.37715225 0.18786827 -0.45462251 -0.86470251 -389.65801 0 2400 -389.65801 -389.65801 -0.11353357 -0.14108149 -0.16996139 -0.029557847 -389.65801 0 2500 -389.65801 -389.65801 -0.064209189 -0.050598188 0.10917278 -0.25120216 -389.65801 0 2600 -389.65801 -389.65801 -0.014981148 0.0009726186 -0.013400984 -0.03251508 -389.65801 0 2700 -389.65801 -389.65801 0.0073629277 -0.0047703333 0.019995031 0.0068640857 -389.65801 0 2800 -389.65801 -389.65801 0.0003839246 0.00045788304 -0.0013141015 0.0020079922 -389.65801 0 2900 -389.65801 -389.65801 0.00051315512 3.9448118e-05 0.0010795973 0.00042041994 -389.65801 0 3000 -389.65801 -389.65801 -8.0974416e-08 1.6442524e-06 -2.8958405e-07 -1.5975916e-06 -389.65801 0 3100 -389.65801 -389.65801 -7.3685466e-07 -6.6442187e-07 -7.3796955e-07 -8.0817255e-07 -389.65801 0 3200 -389.65801 -389.65801 -7.9799623e-09 1.8390759e-08 3.709873e-08 -7.9429375e-08 -389.65801 0 3300 -389.65801 -389.65801 2.9353155e-09 -6.5812269e-09 4.323289e-11 1.5343941e-08 -389.65801 0 3400 -389.65801 -389.65801 2.4608462e-08 6.0509316e-08 4.8430856e-08 -3.5114787e-08 -389.65801 0 3412 -389.65801 -389.65801 -1.4267116e-08 -1.9361235e-08 -1.9561503e-08 -3.8786087e-09 -389.65801 0 Loop time of 1.1732 on 1 procs for 2209 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011224867 -389.658011733 -389.658011733 Force two-norm initial, final = 3.875 3.81718e-11 Force max component initial, final = 2.83128 2.32181e-11 Final line search alpha, max atom move = 1 2.32181e-11 Iterations, force evaluations = 2209 4417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9365 | 0.9365 | 0.9365 | 0.0 | 79.82 Neigh | 0.067716 | 0.067716 | 0.067716 | 0.0 | 5.77 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 3.82 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1239 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 234 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -389.65774 -389.65774 0.12444825 -10.760391 10.25337 0.88036577 -389.65774 0 3500 -389.65774 -389.65774 -0.010242303 -0.011250052 -0.011597112 -0.0078797458 -389.65774 0 3600 -389.65774 -389.65774 -0.00058176812 -0.0008452541 -0.00025862657 -0.00064142369 -389.65774 0 3700 -389.65774 -389.65774 -2.8999113e-06 -2.8673724e-06 -4.301744e-06 -1.5306175e-06 -389.65774 0 3800 -389.65774 -389.65774 -3.2097063e-07 -2.4120237e-07 -4.0923334e-07 -3.1247619e-07 -389.65774 0 3900 -389.65774 -389.65774 -1.2744612e-08 -1.9740895e-08 -7.2227206e-09 -1.1270221e-08 -389.65774 0 3928 -389.65774 -389.65774 1.2142761e-08 8.4595136e-09 8.3580221e-09 1.9610748e-08 -389.65774 0 Loop time of 0.25378 on 1 procs for 516 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 = -389.657738268 -389.657738468 -389.657738468 Force two-norm initial, final = 0.0176754 3.20257e-11 Force max component initial, final = 0.0127732 2.32791e-11 Final line search alpha, max atom move = 1 2.32791e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2153 | 0.2153 | 0.2153 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 3.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.15 Other | | 0.0289 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -389.65694 -389.65694 0.37605167 -11.745285 10.277263 2.5961771 -389.65694 0 4000 -389.65694 -389.65694 -0.0020528333 -0.013640678 -0.0031879397 0.010670117 -389.65694 0 4100 -389.65694 -389.65694 0.00033612434 0.0010231399 0.0022033968 -0.0022181637 -389.65694 0 4200 -389.65694 -389.65694 2.4985663e-06 5.0440658e-05 -3.7534939e-05 -5.4100204e-06 -389.65694 0 4300 -389.65694 -389.65694 7.3256884e-08 -7.1289017e-06 -5.6606645e-06 1.3009337e-05 -389.65694 0 4400 -389.65694 -389.65694 -1.1274373e-06 -1.1371376e-06 -1.3640827e-06 -8.8109153e-07 -389.65694 0 4500 -389.65694 -389.65694 -4.4984933e-08 -7.2357687e-08 -1.5374052e-08 -4.7223061e-08 -389.65694 0 4577 -389.65694 -389.65694 -4.1820563e-09 -4.8856347e-09 -1.9667444e-09 -5.6937899e-09 -389.65694 0 Loop time of 0.319918 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656938261 -389.656938522 -389.656938522 Force two-norm initial, final = 0.0187877 1.0463e-11 Force max component initial, final = 0.0139424 6.75886e-12 Final line search alpha, max atom move = 1 6.75886e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2717 | 0.2717 | 0.2717 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011486 | 0.011486 | 0.011486 | 0.0 | 3.59 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.15 Other | | 0.0362 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4577 -389.65564 -389.65564 0.85084212 -12.486445 10.57073 4.4682415 -389.65564 0 4600 -389.65564 -389.65564 -0.1715493 0.51799939 -0.54267088 -0.48997641 -389.65564 0 4700 -389.65564 -389.65564 -0.0003084518 -0.00054072461 5.6631519e-05 -0.0004412623 -389.65564 0 4800 -389.65564 -389.65564 -0.00069170735 -0.0015053216 -0.00015554282 -0.00041425764 -389.65564 0 4900 -389.65564 -389.65564 -2.4562922e-05 -1.9306228e-06 -3.5849458e-05 -3.5908686e-05 -389.65564 0 5000 -389.65564 -389.65564 2.124369e-08 1.7581661e-07 -2.3134366e-07 1.1925811e-07 -389.65564 0 5100 -389.65564 -389.65564 4.3143843e-09 2.6804407e-08 -7.7999098e-10 -1.3081263e-08 -389.65564 0 5171 -389.65564 -389.65564 2.2832849e-09 -2.5424704e-11 1.1373082e-08 -4.4978023e-09 -389.65564 0 Loop time of 0.294327 on 1 procs for 594 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 = -389.655642389 -389.655642767 -389.655642767 Force two-norm initial, final = 0.0201518 1.71661e-11 Force max component initial, final = 0.0148222 1.35004e-11 Final line search alpha, max atom move = 1 1.35004e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25035 | 0.25035 | 0.25035 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 3.58 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.14 Other | | 0.03296 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5171 -389.65388 -389.65388 1.392288 -13.060236 10.903899 6.3332012 -389.65388 0 5200 -389.65388 -389.65388 0.14396428 -0.10657931 0.405152 0.13332016 -389.65388 0 5300 -389.65388 -389.65388 0.038936847 0.042516713 0.016196485 0.058097344 -389.65388 0 5400 -389.65388 -389.65388 0.0007978084 0.0010705342 0.0010670959 0.00025579518 -389.65388 0 5500 -389.65388 -389.65388 2.0139247e-05 -3.0978045e-06 4.2701984e-05 2.0813561e-05 -389.65388 0 5600 -389.65388 -389.65388 5.863061e-09 9.8660191e-08 -3.5527706e-07 2.7420605e-07 -389.65388 0 5682 -389.65388 -389.65388 -1.0432972e-08 -3.8005843e-09 -3.047517e-08 2.9768388e-09 -389.65388 0 Loop time of 0.252838 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.653883457 -389.653884002 -389.653884002 Force two-norm initial, final = 0.0215891 3.68301e-11 Force max component initial, final = 0.0155033 3.61755e-11 Final line search alpha, max atom move = 1 3.61755e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21493 | 0.21493 | 0.21493 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090942 | 0.0090942 | 0.0090942 | 0.0 | 3.60 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.14 Other | | 0.02841 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5682 -389.6517 -389.6517 1.9083552 -13.511223 11.134168 8.1021204 -389.6517 0 5700 -389.6517 -389.6517 0.91291698 1.1524936 0.71951665 0.86674066 -389.6517 0 5800 -389.6517 -389.6517 -0.015896116 -0.016523881 -0.013956727 -0.017207739 -389.6517 0 5900 -389.6517 -389.6517 1.3800343e-06 -2.4208212e-05 2.0643261e-05 7.7050544e-06 -389.6517 0 6000 -389.6517 -389.6517 2.1146268e-08 -2.0607209e-07 1.5593498e-07 1.1357591e-07 -389.6517 0 6072 -389.6517 -389.6517 -1.3731014e-08 -1.1484144e-08 2.3570288e-08 -5.3279188e-08 -389.6517 0 Loop time of 0.192635 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651695014 -389.651695762 -389.651695762 Force two-norm initial, final = 0.0229609 1.08429e-10 Force max component initial, final = 0.0160387 6.32454e-11 Final line search alpha, max atom move = 1 6.32454e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16363 | 0.16363 | 0.16363 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069392 | 0.0069392 | 0.0069392 | 0.0 | 3.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.14 Other | | 0.02175 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6072 -389.64911 -389.64911 2.420001 -13.826235 11.291156 9.7950828 -389.64911 0 6100 -389.64911 -389.64911 -0.60261219 -0.40055387 -0.72311971 -0.684163 -389.64911 0 6200 -389.64911 -389.64911 -0.014670987 -0.014833559 -0.013936244 -0.015243158 -389.64911 0 6228 -389.64911 -389.64911 -0.0037978809 -0.0079916048 -0.0091526185 0.0057505807 -389.64911 0 Loop time of 0.0778501 on 1 procs for 156 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649111188 -389.649112167 -389.649112167 Force two-norm initial, final = 0.0242545 1.82322e-05 Force max component initial, final = 0.0164127 1.08647e-05 Final line search alpha, max atom move = 1 1.08647e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066334 | 0.066334 | 0.066334 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027263 | 0.0027263 | 0.0027263 | 0.0 | 3.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.15 Other | | 0.008652 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6228 -389.64617 -389.64617 2.922714 -14.016615 11.367593 11.417164 -389.64617 0 6300 -389.64617 -389.64617 -0.40481434 -1.1876905 0.36408221 -0.3908347 -389.64617 0 6400 -389.64617 -389.64617 -0.035494633 -0.019693445 -0.030245686 -0.056544769 -389.64617 0 6500 -389.64617 -389.64617 -0.077406455 -0.029949327 -0.046907451 -0.15536259 -389.64617 0 6600 -389.64617 -389.64617 -0.010707161 -0.043061709 0.014499289 -0.0035590622 -389.64617 0 6700 -389.64617 -389.64617 -3.4219003e-05 0.00047261228 2.0549521e-05 -0.00059581881 -389.64617 0 6800 -389.64617 -389.64617 -8.6781488e-07 -1.4524704e-06 -1.6747024e-06 5.2372818e-07 -389.64617 0 6900 -389.64617 -389.64617 4.9141749e-09 3.4678128e-09 4.6588597e-09 6.6158522e-09 -389.64617 0 7000 -389.64617 -389.64617 -7.6171064e-09 -8.4421365e-09 -9.2586812e-09 -5.1505015e-09 -389.64617 0 7078 -389.64617 -389.64617 1.1060664e-09 1.2945813e-09 3.5477613e-09 -1.5241434e-09 -389.64617 0 Loop time of 0.420427 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646166729 -389.646167967 -389.646167967 Force two-norm initial, final = 0.0254577 5.62416e-12 Force max component initial, final = 0.0166387 4.21141e-12 Final line search alpha, max atom move = 1 4.21141e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35673 | 0.35673 | 0.35673 | 0.0 | 84.85 Neigh | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.13 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 3.60 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.14 Other | | 0.04733 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7078 -389.6429 -389.6429 3.4622395 -13.983311 11.396017 12.974012 -389.6429 0 7100 -389.6429 -389.6429 -0.058925474 -0.029804076 -0.12004726 -0.02692508 -389.6429 0 7200 -389.6429 -389.6429 -0.073551253 -0.19943398 -0.14232477 0.12110499 -389.6429 0 7300 -389.6429 -389.6429 -0.098706747 -0.16029889 -0.043860436 -0.091960917 -389.6429 0 7400 -389.6429 -389.6429 -0.017088049 0.011403575 -0.012389553 -0.050278168 -389.6429 0 7500 -389.6429 -389.6429 -0.0012773471 -0.0014301049 -0.0013769987 -0.0010249375 -389.6429 0 7600 -389.6429 -389.6429 1.2445255e-05 -3.6904548e-05 -0.00011416043 0.00018840074 -389.6429 0 7700 -389.6429 -389.6429 5.8420713e-07 1.0977822e-06 5.5676936e-07 9.8069788e-08 -389.6429 0 7800 -389.6429 -389.6429 2.8768457e-09 6.0623772e-09 -7.9746743e-10 3.3656273e-09 -389.6429 0 7881 -389.6429 -389.6429 -4.3853071e-10 -1.2692386e-09 2.5933415e-10 -3.0568766e-10 -389.6429 0 Loop time of 0.397317 on 1 procs for 803 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 = -389.642896956 -389.64289847 -389.64289847 Force two-norm initial, final = 0.0265097 2.0447e-12 Force max component initial, final = 0.0165993 1.50673e-12 Final line search alpha, max atom move = 1 1.50673e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33639 | 0.33639 | 0.33639 | 0.0 | 84.67 Neigh | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.28 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 3.62 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.15 Other | | 0.04474 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 7881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7881 -389.63934 -389.63934 3.6365634 -14.567703 11.255943 14.221451 -389.63934 0 7900 -389.63934 -389.63934 0.023305868 0.0095539643 0.078879212 -0.018515572 -389.63934 0 8000 -389.63934 -389.63934 0.033194263 0.036617508 0.027209109 0.035756171 -389.63934 0 8100 -389.63934 -389.63934 0.0021909868 0.0036711966 -0.00033231119 0.0032340749 -389.63934 0 8200 -389.63934 -389.63934 5.5357001e-06 8.2000792e-05 -1.0477772e-05 -5.4915919e-05 -389.63934 0 8300 -389.63934 -389.63934 1.7256121e-06 1.9681919e-06 1.5471046e-06 1.6615397e-06 -389.63934 0 8388 -389.63934 -389.63934 -2.3565234e-09 -2.8053669e-09 -1.5625087e-09 -2.7016945e-09 -389.63934 0 Loop time of 0.252151 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639336982 -389.639338742 -389.639338742 Force two-norm initial, final = 0.0277625 9.47682e-12 Force max component initial, final = 0.0172931 3.3303e-12 Final line search alpha, max atom move = 1 3.3303e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21274 | 0.21274 | 0.21274 | 0.0 | 84.37 Neigh | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.67 Comm | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 3.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.14 Other | | 0.02812 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 8388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8388 -389.63551 -389.63551 2.8451141 -17.064273 10.818841 14.780774 -389.63551 0 8400 -389.63552 -389.63552 0.1134249 -0.22998913 0.34607024 0.22419359 -389.63552 0 8500 -389.63552 -389.63552 -0.075562446 -0.37758335 0.19720234 -0.046306322 -389.63552 0 8600 -389.63552 -389.63552 -0.027480479 -0.1748417 0.038780405 0.053619858 -389.63552 0 8700 -389.63552 -389.63552 -0.027011808 -0.056667658 -0.014769383 -0.009598382 -389.63552 0 8800 -389.63552 -389.63552 -0.00056529593 -0.00062268109 -0.000270786 -0.0008024207 -389.63552 0 8900 -389.63552 -389.63552 -3.8373203e-07 -3.408236e-06 5.168458e-06 -2.9114181e-06 -389.63552 0 8947 -389.63552 -389.63552 -5.8438966e-09 6.3204991e-07 -6.2249204e-07 -2.7089565e-08 -389.63552 0 Loop time of 0.277489 on 1 procs for 559 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 = -389.635514909 -389.635516798 -389.635516798 Force two-norm initial, final = 0.0298525 1.32128e-09 Force max component initial, final = 0.0202568 7.50322e-10 Final line search alpha, max atom move = 1 7.50322e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23551 | 0.23551 | 0.23551 | 0.0 | 84.87 Neigh | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.21 Comm | 0.0099349 | 0.0099349 | 0.0099349 | 0.0 | 3.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.15 Other | | 0.03098 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8947 -389.63145 -389.63145 1.9447706 -19.673275 10.298722 15.208865 -389.63145 0 9000 -389.63146 -389.63146 -0.13101876 0.039034766 -0.15343039 -0.27866064 -389.63146 0 9100 -389.63146 -389.63146 0.00058043241 0.006820732 -0.0025423583 -0.0025370764 -389.63146 0 9127 -389.63146 -389.63146 -0.00044959285 -0.00033726546 -0.00047420082 -0.00053731229 -389.63146 0 Loop time of 0.08936 on 1 procs for 180 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.631453416 -389.631455414 -389.631455414 Force two-norm initial, final = 0.0320704 1.50697e-06 Force max component initial, final = 0.023354 6.37829e-07 Final line search alpha, max atom move = 1 6.37829e-07 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075713 | 0.075713 | 0.075713 | 0.0 | 84.73 Neigh | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.62 Comm | 0.0031502 | 0.0031502 | 0.0031502 | 0.0 | 3.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.13 Other | | 0.009801 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9127 -389.62718 -389.62718 1.0268182 -22.220089 9.7237533 15.57679 -389.62718 0 9200 -389.62718 -389.62718 0.30433174 0.23424315 0.50528618 0.1734659 -389.62718 0 9300 -389.62718 -389.62718 0.0034310043 0.0093411035 -0.013097798 0.014049707 -389.62718 0 9400 -389.62718 -389.62718 0.00078974094 0.0011128473 0.00054254463 0.00071383085 -389.62718 0 9500 -389.62718 -389.62718 7.7628736e-06 7.9526337e-06 7.8672772e-06 7.4687099e-06 -389.62718 0 9600 -389.62718 -389.62718 -2.4750331e-08 4.4483973e-08 -9.7063424e-09 -1.0902862e-07 -389.62718 0 9700 -389.62718 -389.62718 3.156485e-09 6.124785e-09 -1.511874e-09 4.8565439e-09 -389.62718 0 9711 -389.62718 -389.62718 -4.1232168e-09 -4.9871283e-09 -4.8456309e-09 -2.5368913e-09 -389.62718 0 Loop time of 0.28752 on 1 procs for 584 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 = -389.627175597 -389.627177698 -389.627177698 Force two-norm initial, final = 0.0343252 9.86418e-12 Force max component initial, final = 0.0263774 5.92041e-12 Final line search alpha, max atom move = 1 5.92041e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24431 | 0.24431 | 0.24431 | 0.0 | 84.97 Neigh | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.19 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 3.55 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.15 Other | | 0.03196 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 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 : 9711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9711 -389.6227 -389.6227 0.11767288 -24.668928 9.1079273 15.91402 -389.6227 0 9800 -389.62271 -389.62271 0.16251471 -0.0022011138 0.22389904 0.2658462 -389.62271 0 9900 -389.62271 -389.62271 0.18525394 0.087251334 0.097164958 0.37134552 -389.62271 0 10000 -389.62271 -389.62271 0.023808826 0.017117594 0.041924339 0.012384545 -389.62271 0 10100 -389.62271 -389.62271 0.008924963 0.010279816 0.0085581686 0.0079369044 -389.62271 0 10200 -389.62271 -389.62271 5.8527906e-05 3.4437026e-05 0.00014727872 -6.1320323e-06 -389.62271 0 10237 -389.62271 -389.62271 -7.3053491e-06 -6.3370456e-06 3.3607772e-05 -4.9186774e-05 -389.62271 0 Loop time of 0.258089 on 1 procs for 526 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 = -389.622704697 -389.6227069 -389.6227069 Force two-norm initial, final = 0.0365823 7.14641e-08 Force max component initial, final = 0.0292845 5.83883e-08 Final line search alpha, max atom move = 1 5.83883e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22 | 0.22 | 0.22 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091276 | 0.0091276 | 0.0091276 | 0.0 | 3.54 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.14 Other | | 0.02856 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10237 -389.61806 -389.61806 -0.91496714 -27.164478 8.3201473 16.09943 -389.61806 0 10300 -389.61807 -389.61807 -0.0349791 -0.053667106 -0.0038605037 -0.047409689 -389.61807 0 10400 -389.61807 -389.61807 -0.077287523 -0.22294165 0.0055839066 -0.014504828 -389.61807 0 10500 -389.61807 -389.61807 -0.0035666845 -0.0021359166 -0.0032415405 -0.0053225964 -389.61807 0 10526 -389.61807 -389.61807 -0.0093779564 -0.0043369856 -0.013283741 -0.010513143 -389.61807 0 Loop time of 0.142142 on 1 procs for 289 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 = -389.618064498 -389.618066775 -389.618066775 Force two-norm initial, final = 0.0388458 3.49881e-05 Force max component initial, final = 0.032247 1.57689e-05 Final line search alpha, max atom move = 1 1.57689e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12096 | 0.12096 | 0.12096 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050316 | 0.0050316 | 0.0050316 | 0.0 | 3.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.15 Other | | 0.01591 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10526 -389.61328 -389.61328 -2.0435157 -29.656952 7.3857767 16.140628 -389.61328 0 10600 -389.61328 -389.61328 -0.0013759426 -0.023314589 -0.047367893 0.066554654 -389.61328 0 10700 -389.61328 -389.61328 0.011288065 0.011412679 0.013719734 0.0087317829 -389.61328 0 10800 -389.61328 -389.61328 -1.7972748e-06 -4.6518971e-06 6.2121109e-06 -6.9520383e-06 -389.61328 0 10900 -389.61328 -389.61328 3.8283875e-08 -4.463708e-07 -1.5772809e-06 2.1385033e-06 -389.61328 0 11000 -389.61328 -389.61328 3.2089708e-08 3.5403481e-08 2.3069726e-08 3.7795915e-08 -389.61328 0 11100 -389.61328 -389.61328 -4.8972619e-09 -3.5168501e-09 -7.997404e-09 -3.1775317e-09 -389.61328 0 11178 -389.61328 -389.61328 -1.0740179e-09 -1.0251447e-09 -1.2599324e-09 -9.369764e-10 -389.61328 0 Loop time of 0.321107 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 = -389.613279811 -389.613282143 -389.613282143 Force two-norm initial, final = 0.0410986 3.71153e-12 Force max component initial, final = 0.0352058 1.49565e-12 Final line search alpha, max atom move = 1 1.49565e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27343 | 0.27343 | 0.27343 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 3.55 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.15 Other | | 0.03571 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11178 -389.60838 -389.60838 -3.23286 -32.060007 6.3703876 15.991039 -389.60838 0 11200 -389.60838 -389.60838 0.43638836 0.24101213 0.72832158 0.33983137 -389.60838 0 11300 -389.60838 -389.60838 -0.0032241042 -0.0018398992 0.010506841 -0.018339255 -389.60838 0 11400 -389.60838 -389.60838 -0.00025427928 -0.00027841441 -0.00035527425 -0.00012914916 -389.60838 0 11500 -389.60838 -389.60838 -0.00026400772 -0.00022648704 -0.00028687197 -0.00027866417 -389.60838 0 11600 -389.60838 -389.60838 -7.3227172e-09 -3.7601555e-08 -5.0027768e-08 6.5661172e-08 -389.60838 0 11700 -389.60838 -389.60838 -2.0639654e-08 -4.6767248e-08 -1.8819168e-08 3.6674557e-09 -389.60838 0 11753 -389.60838 -389.60838 -1.986775e-09 -7.3117042e-09 3.4534663e-09 -2.102087e-09 -389.60838 0 Loop time of 0.283407 on 1 procs for 575 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 = -389.608375937 -389.608378273 -389.608378273 Force two-norm initial, final = 0.0432525 1.10525e-11 Force max component initial, final = 0.0380584 8.68005e-12 Final line search alpha, max atom move = 1 8.68005e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24107 | 0.24107 | 0.24107 | 0.0 | 85.06 Neigh | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.19 Comm | 0.0099714 | 0.0099714 | 0.0099714 | 0.0 | 3.52 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.16 Other | | 0.0313 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 11753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11753 -389.60338 -389.60338 -4.4573718 -34.363645 5.2716318 15.719898 -389.60338 0 11800 -389.60338 -389.60338 0.90487728 1.0334536 0.97848332 0.70269495 -389.60338 0 11900 -389.60338 -389.60338 0.27743004 0.42262514 0.51630512 -0.10664013 -389.60338 0 12000 -389.60338 -389.60338 0.040121972 0.12451773 0.12660513 -0.13075694 -389.60338 0 12100 -389.60338 -389.60338 0.076339547 0.10623669 0.097088306 0.025693646 -389.60338 0 12200 -389.60338 -389.60338 -0.0054508871 -0.0060214238 -0.0051304556 -0.005200782 -389.60338 0 12300 -389.60338 -389.60338 -4.9741406e-05 -6.3699729e-05 -4.0624331e-05 -4.490016e-05 -389.60338 0 12400 -389.60338 -389.60338 -1.7151956e-07 -1.267134e-07 7.7524337e-08 -4.6536963e-07 -389.60338 0 12473 -389.60338 -389.60338 -2.844426e-09 -1.0773288e-08 -8.4862423e-09 1.0726252e-08 -389.60338 0 Loop time of 0.353378 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603378387 -389.603380718 -389.603380718 Force two-norm initial, final = 0.0453375 2.10153e-11 Force max component initial, final = 0.0407929 1.27894e-11 Final line search alpha, max atom move = 1 1.27894e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30059 | 0.30059 | 0.30059 | 0.0 | 85.06 Neigh | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.15 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.52 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.15 Other | | 0.03919 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 12473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12473 -389.59831 -389.59831 -5.7769017 -36.700988 4.1254902 15.244793 -389.59831 0 12500 -389.59832 -389.59832 2.440708 1.2614114 2.1847843 3.8759284 -389.59832 0 12600 -389.59832 -389.59832 0.046711786 0.0053137787 0.011628204 0.12319338 -389.59832 0 12700 -389.59832 -389.59832 0.082467673 0.129156 0.019091318 0.099155702 -389.59832 0 12800 -389.59832 -389.59832 0.012882443 0.021908981 0.011418683 0.0053196654 -389.59832 0 12900 -389.59832 -389.59832 -1.8298092e-05 5.0772695e-05 -0.00012737086 2.1703886e-05 -389.59832 0 13000 -389.59832 -389.59832 -4.0257991e-08 -6.7038232e-07 -2.1407511e-07 7.6368346e-07 -389.59832 0 13100 -389.59832 -389.59832 -8.4659719e-08 -1.7679333e-07 -1.7788968e-07 1.0070385e-07 -389.59832 0 13200 -389.59832 -389.59832 -2.603441e-09 -3.4600326e-09 -1.8771212e-09 -2.4731691e-09 -389.59832 0 Loop time of 0.358255 on 1 procs for 727 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 = -389.598312887 -389.598315189 -389.598315189 Force two-norm initial, final = 0.0474649 8.16847e-12 Force max component initial, final = 0.0435674 4.10754e-12 Final line search alpha, max atom move = 1 4.10754e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30373 | 0.30373 | 0.30373 | 0.0 | 84.78 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.31 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 3.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.14 Other | | 0.03993 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 13200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13200 -389.5932 -389.5932 -7.2210881 -38.994156 2.9466416 14.38425 -389.5932 0 13300 -389.5932 -389.5932 0.026356792 0.019298471 -0.0017629971 0.061534903 -389.5932 0 13400 -389.5932 -389.5932 0.015802467 0.021025276 0.0017182941 0.024663831 -389.5932 0 13500 -389.5932 -389.5932 0.026054996 -0.07377031 0.11914522 0.032790073 -389.5932 0 13600 -389.5932 -389.5932 -4.1785478e-05 -0.00043114337 -0.00037089542 0.00067668235 -389.5932 0 13700 -389.5932 -389.5932 -3.8981016e-05 0.00055416834 -0.0004479368 -0.00022317459 -389.5932 0 13800 -389.5932 -389.5932 1.3271403e-06 1.3171993e-06 1.3989071e-06 1.2653146e-06 -389.5932 0 13900 -389.5932 -389.5932 -2.146182e-08 -1.2181249e-07 1.1542534e-07 -5.7998312e-08 -389.5932 0 13943 -389.5932 -389.5932 1.2927474e-10 -2.7528055e-09 -3.8849499e-10 3.5291247e-09 -389.5932 0 Loop time of 0.365734 on 1 procs for 743 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 = -389.593201615 -389.593203839 -389.593203839 Force two-norm initial, final = 0.0494898 8.72003e-12 Force max component initial, final = 0.0462893 4.18922e-12 Final line search alpha, max atom move = 1 4.18922e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30963 | 0.30963 | 0.30963 | 0.0 | 84.66 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.29 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 3.62 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.16 Other | | 0.04114 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 13943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13943 -389.58806 -389.58806 -7.4965862 -39.430455 1.9261225 15.014574 -389.58806 0 14000 -389.58806 -389.58806 0.29622188 0.17610021 0.38384006 0.32872538 -389.58806 0 14100 -389.58806 -389.58806 -0.0012844576 -0.0017629746 -0.0014274027 -0.0006629955 -389.58806 0 14200 -389.58806 -389.58806 -4.4867963e-06 1.128588e-06 1.9800998e-05 -3.4389975e-05 -389.58806 0 14300 -389.58806 -389.58806 9.5216215e-07 -3.7758108e-06 -7.6331755e-06 1.4265473e-05 -389.58806 0 14310 -389.58806 -389.58806 3.1950193e-08 -2.490801e-08 1.7188943e-07 -5.1130847e-08 -389.58806 0 Loop time of 0.181656 on 1 procs for 367 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 = -389.588055843 -389.588058171 -389.588058171 Force two-norm initial, final = 0.0501674 2.17051e-09 Force max component initial, final = 0.0468069 5.74291e-10 Final line search alpha, max atom move = 1 5.74291e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15372 | 0.15372 | 0.15372 | 0.0 | 84.62 Neigh | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.61 Comm | 0.0064697 | 0.0064697 | 0.0064697 | 0.0 | 3.56 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.15 Other | | 0.02004 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 14310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14310 -389.58288 -389.58288 -7.4697484 -39.372083 0.92799795 16.03484 -389.58288 0 14400 -389.58288 -389.58288 -0.033763211 -0.14574363 0.099865858 -0.055411861 -389.58288 0 14500 -389.58288 -389.58288 -0.010848273 -0.0084565562 -0.014066068 -0.010022195 -389.58288 0 14598 -389.58288 -389.58288 -0.0047584216 -0.0038288788 -0.0045571195 -0.0058892666 -389.58288 0 Loop time of 0.14285 on 1 procs for 288 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 = -389.582877121 -389.582879607 -389.582879607 Force two-norm initial, final = 0.0505106 1.09531e-05 Force max component initial, final = 0.0467373 6.99068e-06 Final line search alpha, max atom move = 1 6.99068e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12053 | 0.12053 | 0.12053 | 0.0 | 84.38 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.75 Comm | 0.0051975 | 0.0051975 | 0.0051975 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.14 Other | | 0.01584 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 14598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14598 -389.57767 -389.57767 -7.4924834 -39.30657 -0.12065906 16.949779 -389.57767 0 14600 -389.57767 -389.57767 -2.137307 -3.5280945 -1.3775176 -1.5063089 -389.57767 0 14700 -389.57767 -389.57767 0.19646443 0.2197012 0.046736448 0.32295563 -389.57767 0 14800 -389.57767 -389.57767 0.00021387632 -0.0068975433 0.0041937773 0.003345395 -389.57767 0 14900 -389.57767 -389.57767 3.1234259e-06 3.440775e-06 -7.964595e-06 1.3894098e-05 -389.57767 0 14937 -389.57767 -389.57767 -1.4803904e-07 -7.8932772e-06 3.3087793e-06 4.1403807e-06 -389.57767 0 Loop time of 0.171062 on 1 procs for 339 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 = -389.577667029 -389.577669665 -389.577669665 Force two-norm initial, final = 0.0508506 1.19866e-08 Force max component initial, final = 0.0466591 9.37014e-09 Final line search alpha, max atom move = 1 9.37014e-09 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14436 | 0.14436 | 0.14436 | 0.0 | 84.39 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.63 Comm | 0.0061975 | 0.0061975 | 0.0061975 | 0.0 | 3.62 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.14 Other | | 0.01914 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 14937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14937 -389.57243 -389.57243 -7.5515284 -39.223511 -1.2054008 17.774327 -389.57243 0 15000 -389.57243 -389.57243 1.4532582 1.3798247 1.5096001 1.4703497 -389.57243 0 15100 -389.57243 -389.57243 0.015204829 0.037426909 0.027933301 -0.019745725 -389.57243 0 15200 -389.57243 -389.57243 -0.042714773 -0.042927442 -0.050230678 -0.034986199 -389.57243 0 15300 -389.57243 -389.57243 7.4692514e-06 -0.001395995 -0.00022319962 0.0016416024 -389.57243 0 15400 -389.57243 -389.57243 -1.7110764e-06 -4.2071417e-06 1.0035927e-06 -1.92968e-06 -389.57243 0 15500 -389.57243 -389.57243 -2.1193266e-08 -3.4130062e-08 5.6233139e-09 -3.5073049e-08 -389.57243 0 15572 -389.57243 -389.57243 7.9157156e-09 6.6564652e-09 8.7513262e-09 8.3393552e-09 -389.57243 0 Loop time of 0.312117 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572427246 -389.57243002 -389.57243002 Force two-norm initial, final = 0.0511795 1.73083e-11 Force max component initial, final = 0.0465602 1.03881e-11 Final line search alpha, max atom move = 1 1.03881e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26487 | 0.26487 | 0.26487 | 0.0 | 84.86 Neigh | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.34 Comm | 0.01111 | 0.01111 | 0.01111 | 0.0 | 3.56 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.15 Other | | 0.03454 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 15572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15572 -389.56716 -389.56716 -7.5514403 -39.120387 -2.2563804 18.722446 -389.56716 0 15600 -389.56716 -389.56716 0.061069866 0.20730779 -0.068699693 0.044601503 -389.56716 0 15700 -389.56716 -389.56716 -0.0042110749 -0.030082172 0.0053737471 0.0120752 -389.56716 0 15800 -389.56716 -389.56716 -0.0072558952 -0.0073224833 -0.0084783984 -0.0059668038 -389.56716 0 15900 -389.56716 -389.56716 -9.3859007e-05 2.8651897e-05 -0.00022697536 -8.3253557e-05 -389.56716 0 15970 -389.56716 -389.56716 -4.4999588e-07 1.105125e-06 -1.4478961e-06 -1.0072166e-06 -389.56716 0 Loop time of 0.196839 on 1 procs for 398 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56715961 -389.567162552 -389.567162552 Force two-norm initial, final = 0.0515979 5.47443e-08 Force max component initial, final = 0.0464374 1.37845e-08 Final line search alpha, max atom move = 1 1.37845e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16685 | 0.16685 | 0.16685 | 0.0 | 84.76 Neigh | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.55 Comm | 0.0070138 | 0.0070138 | 0.0070138 | 0.0 | 3.56 Output | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.14 Other | | 0.02158 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 15970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15970 -389.56187 -389.56187 -7.4696825 -39.00305 -3.2557432 19.849746 -389.56187 0 16000 -389.56187 -389.56187 -0.50148311 1.5349638 -1.3492983 -1.6901149 -389.56187 0 16100 -389.56187 -389.56187 0.11966692 0.4143596 -0.16613212 0.11077327 -389.56187 0 16200 -389.56187 -389.56187 0.015415922 0.046706061 0.00071977456 -0.0011780712 -389.56187 0 16300 -389.56187 -389.56187 0.017078532 -0.03749706 0.063402008 0.025330646 -389.56187 0 16400 -389.56187 -389.56187 0.00073561883 0.0013818268 -0.00011933615 0.00094436587 -389.56187 0 16500 -389.56187 -389.56187 2.3406512e-06 -9.5440693e-06 1.6367873e-05 1.9814994e-07 -389.56187 0 16600 -389.56187 -389.56187 1.5194833e-08 3.2683242e-08 2.4431306e-08 -1.1530047e-08 -389.56187 0 16700 -389.56187 -389.56187 1.3312349e-09 4.7479966e-09 -1.0807123e-08 1.0052831e-08 -389.56187 0 16800 -389.56187 -389.56187 -1.2146485e-09 -1.0009807e-09 -2.3035788e-09 -3.3938604e-10 -389.56187 0 16807 -389.56187 -389.56187 3.1754333e-10 5.0900453e-10 8.9228986e-10 -4.486644e-10 -389.56187 0 Loop time of 0.413744 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 = -389.561865833 -389.561868999 -389.561868999 Force two-norm initial, final = 0.0521455 2.503e-12 Force max component initial, final = 0.0462978 1.05916e-12 Final line search alpha, max atom move = 1 1.05916e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35067 | 0.35067 | 0.35067 | 0.0 | 84.76 Neigh | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.27 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 3.54 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.14 Other | | 0.04659 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 16807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16807 -389.55655 -389.55655 -7.4471716 -38.902519 -4.3187804 20.879785 -389.55655 0 16900 -389.55655 -389.55655 0.014240175 0.020250835 -0.020931334 0.043401024 -389.55655 0 17000 -389.55655 -389.55655 -0.036220266 -0.041858744 -0.031711426 -0.035090628 -389.55655 0 17100 -389.55655 -389.55655 -0.009382443 -0.0089273671 -0.011430397 -0.0077895649 -389.55655 0 17200 -389.55655 -389.55655 9.1849612e-06 3.6481534e-05 2.2725676e-05 -3.1652326e-05 -389.55655 0 17300 -389.55655 -389.55655 4.0658654e-09 -4.5335275e-07 -2.3426159e-07 6.9981194e-07 -389.55655 0 17363 -389.55655 -389.55655 1.0185198e-09 -6.0304234e-09 9.5339665e-09 -4.4798376e-10 -389.55655 0 Loop time of 0.273004 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 = -389.556548013 -389.556551392 -389.556551392 Force two-norm initial, final = 0.0527184 1.92898e-11 Force max component initial, final = 0.0461781 1.13169e-11 Final line search alpha, max atom move = 1 1.13169e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23185 | 0.23185 | 0.23185 | 0.0 | 84.93 Neigh | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.20 Comm | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 3.55 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.03048 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 17363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17363 -389.55121 -389.55121 -7.0746411 -37.868358 -5.3564101 22.000845 -389.55121 0 17400 -389.55121 -389.55121 0.4909797 0.32907686 0.18328239 0.96057985 -389.55121 0 17500 -389.55121 -389.55121 -0.043792398 0.11377006 -0.045980448 -0.19916681 -389.55121 0 17600 -389.55121 -389.55121 -0.057748158 -0.078537542 0.0082889443 -0.10299588 -389.55121 0 17700 -389.55121 -389.55121 -0.038326977 -0.054147072 -0.040691686 -0.020142175 -389.55121 0 17800 -389.55121 -389.55121 -0.00078917682 -0.0004751905 -0.00079982869 -0.0010925113 -389.55121 0 17832 -389.55121 -389.55121 -0.00044316068 -0.00050399274 -9.2214352e-05 -0.00073327494 -389.55121 0 Loop time of 0.231299 on 1 procs for 469 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 = -389.551209149 -389.551212729 -389.551212729 Force two-norm initial, final = 0.0524408 1.06343e-06 Force max component initial, final = 0.0449502 8.70367e-07 Final line search alpha, max atom move = 1 8.70367e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1962 | 0.1962 | 0.1962 | 0.0 | 84.82 Neigh | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.24 Comm | 0.008302 | 0.008302 | 0.008302 | 0.0 | 3.59 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.15 Other | | 0.02584 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 17832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17832 -389.54586 -389.54586 -5.6552523 -34.207869 -6.2037644 23.445877 -389.54586 0 17900 -389.54587 -389.54587 -0.023599373 -0.040068391 -0.094594051 0.063864324 -389.54587 0 18000 -389.54587 -389.54587 -0.0031708155 -0.0065466592 -0.0016618972 -0.0013038903 -389.54587 0 18100 -389.54587 -389.54587 -0.00034242515 -0.00027040158 0.00056832522 -0.0013251991 -389.54587 0 18200 -389.54587 -389.54587 -1.6606779e-05 -1.7923995e-05 -1.5792015e-05 -1.6104328e-05 -389.54587 0 18245 -389.54587 -389.54587 3.3870215e-05 3.3415769e-05 3.6120769e-05 3.2074106e-05 -389.54587 0 Loop time of 0.203761 on 1 procs for 413 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 = -389.545861658 -389.545865435 -389.545865435 Force two-norm initial, final = 0.0498603 7.25326e-08 Force max component initial, final = 0.0406049 4.28755e-08 Final line search alpha, max atom move = 1 4.28755e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17232 | 0.17232 | 0.17232 | 0.0 | 84.57 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.55 Comm | 0.0072944 | 0.0072944 | 0.0072944 | 0.0 | 3.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.14 Other | | 0.0227 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 18245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18245 -389.54052 -389.54052 -4.114166 -30.101075 -7.0482963 24.806873 -389.54052 0 18300 -389.54053 -389.54053 -0.2426406 0.32543508 -1.0292839 -0.024073021 -389.54053 0 18400 -389.54053 -389.54053 -0.014836599 -0.018358273 -0.025613569 -0.00053795683 -389.54053 0 18500 -389.54053 -389.54053 -0.00017952661 -0.00098937911 -0.00021217562 0.0006629749 -389.54053 0 18600 -389.54053 -389.54053 -0.00019187096 -0.00019482867 -0.00019625539 -0.00018452881 -389.54053 0 18700 -389.54053 -389.54053 -2.3708305e-08 4.1814397e-06 -3.9927314e-06 -2.5983321e-07 -389.54053 0 18800 -389.54053 -389.54053 5.8997362e-10 -1.9124144e-10 1.6135611e-09 3.4760117e-10 -389.54053 0 18900 -389.54053 -389.54053 2.070675e-09 -1.1134438e-10 3.749395e-09 2.5739744e-09 -389.54053 0 18936 -389.54053 -389.54053 -1.3296301e-10 -9.5370814e-11 -1.3346711e-09 1.0311529e-09 -389.54053 0 Loop time of 0.355603 on 1 procs for 691 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540524278 -389.540528256 -389.540528256 Force two-norm initial, final = 0.0471568 2.34422e-12 Force max component initial, final = 0.0357299 1.58426e-12 Final line search alpha, max atom move = 1 1.58426e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30357 | 0.30357 | 0.30357 | 0.0 | 85.37 Neigh | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.47 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03771 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 18936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18936 -389.53522 -389.53522 -2.7502964 -25.903163 -7.9721061 25.62438 -389.53522 0 19000 -389.53522 -389.53522 1.0817966 0.99672105 1.5774701 0.67119859 -389.53522 0 19100 -389.53522 -389.53522 0.47517321 0.078828857 0.85723685 0.48945391 -389.53522 0 19200 -389.53522 -389.53522 0.144266 -0.082111269 0.30881714 0.20609211 -389.53522 0 19300 -389.53522 -389.53522 -0.0030948273 -0.01005312 -0.11199569 0.11276432 -389.53522 0 19400 -389.53522 -389.53522 0.0005165147 0.00044511656 0.00057806596 0.00052636159 -389.53522 0 19500 -389.53522 -389.53522 9.9182829e-06 3.7451071e-05 -4.1318904e-06 -3.5643323e-06 -389.53522 0 19600 -389.53522 -389.53522 2.1441409e-08 2.6052631e-07 -1.4870253e-07 -4.7499544e-08 -389.53522 0 19700 -389.53522 -389.53522 -3.3877501e-09 -3.1854869e-08 -1.8537154e-08 4.0228773e-08 -389.53522 0 19800 -389.53522 -389.53522 1.5162817e-08 2.5336267e-09 3.1935529e-08 1.1019295e-08 -389.53522 0 19900 -389.53522 -389.53522 -6.3284462e-10 2.2489299e-10 -2.8041971e-09 6.8077027e-10 -389.53522 0 20000 -389.53522 -389.53522 1.2267758e-10 3.2092746e-10 -4.8398379e-10 5.3108908e-10 -389.53522 0 20005 -389.53522 -389.53522 -2.7283033e-10 -3.3149195e-09 1.7799464e-09 7.1648214e-10 -389.53522 0 Loop time of 0.526009 on 1 procs for 1069 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535215961 -389.53522001 -389.53522001 Force two-norm initial, final = 0.0443987 4.83255e-12 Force max component initial, final = 0.0307469 3.9349e-12 Final line search alpha, max atom move = 1 3.9349e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44599 | 0.44599 | 0.44599 | 0.0 | 84.79 Neigh | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.42 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.55 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.15 Other | | 0.05821 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 20005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20005 -389.52996 -389.52996 -1.4726368 -21.586498 -8.9344974 26.103085 -389.52996 0 20100 -389.52996 -389.52996 0.062812733 0.035079072 0.051630785 0.10172834 -389.52996 0 20200 -389.52996 -389.52996 0.009773747 -0.015991708 0.013851174 0.031461775 -389.52996 0 20300 -389.52996 -389.52996 3.0686913e-05 9.7348529e-05 0.00021967066 -0.00022495845 -389.52996 0 20400 -389.52996 -389.52996 4.4528566e-07 -7.8681166e-08 1.094571e-06 3.1996713e-07 -389.52996 0 20478 -389.52996 -389.52996 3.9658129e-08 -1.8309384e-08 -4.963477e-09 1.4224725e-07 -389.52996 0 Loop time of 0.233009 on 1 procs for 473 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 = -389.529955125 -389.529959173 -389.529959173 Force two-norm initial, final = 0.0417248 1.71123e-10 Force max component initial, final = 0.0309842 1.6884e-10 Final line search alpha, max atom move = 1 1.6884e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19762 | 0.19762 | 0.19762 | 0.0 | 84.81 Neigh | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.50 Comm | 0.0082443 | 0.0082443 | 0.0082443 | 0.0 | 3.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.14 Other | | 0.0256 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 20478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20478 -389.52476 -389.52476 -0.14017985 -17.115855 -9.8778704 26.573186 -389.52476 0 20500 -389.52476 -389.52476 -4.3961596 -9.2688441 -5.4986202 1.5789855 -389.52476 0 20600 -389.52476 -389.52476 -0.0048334349 -0.019876869 0.003947307 0.0014292577 -389.52476 0 20700 -389.52476 -389.52476 -0.0011931065 -0.0011939939 -0.0022169967 -0.00016832896 -389.52476 0 20800 -389.52476 -389.52476 -0.00086644999 -0.00064130669 -0.00094213359 -0.0010159097 -389.52476 0 20874 -389.52476 -389.52476 -2.1708528e-05 -0.00022124711 0.00021457077 -5.8449248e-05 -389.52476 0 Loop time of 0.197002 on 1 procs for 396 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 = -389.52476049 -389.52476456 -389.52476456 Force two-norm initial, final = 0.0394681 4.47853e-07 Force max component initial, final = 0.0315422 2.62624e-07 Final line search alpha, max atom move = 1 2.62624e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16651 | 0.16651 | 0.16651 | 0.0 | 84.52 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.57 Comm | 0.0070684 | 0.0070684 | 0.0070684 | 0.0 | 3.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.14 Other | | 0.02199 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 20874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20874 -389.51965 -389.51965 1.117055 -12.594336 -10.973171 26.918673 -389.51965 0 20900 -389.51965 -389.51965 0.43443373 1.6159087 1.6882266 -2.0008341 -389.51965 0 21000 -389.51965 -389.51965 0.014776228 0.034404719 0.060299077 -0.050375112 -389.51965 0 21100 -389.51965 -389.51965 -0.17536017 -0.12873801 -0.20827911 -0.18906339 -389.51965 0 21200 -389.51965 -389.51965 -0.0011820496 0.0026744854 0.0035259832 -0.0097466174 -389.51965 0 21300 -389.51965 -389.51965 0.014034029 0.027079953 0.012970477 0.0020516584 -389.51965 0 21400 -389.51965 -389.51965 1.7420666e-05 3.3100678e-05 3.2896124e-05 -1.3734805e-05 -389.51965 0 21500 -389.51965 -389.51965 -1.881477e-06 -4.5026711e-06 1.6246866e-05 -1.7388626e-05 -389.51965 0 21600 -389.51965 -389.51965 -3.2304115e-09 -4.3633407e-08 1.0221539e-07 -6.8273221e-08 -389.51965 0 21700 -389.51965 -389.51965 5.4112653e-09 4.0675679e-08 -3.0212153e-08 5.7702697e-09 -389.51965 0 21756 -389.51965 -389.51965 -8.5156774e-09 -4.761266e-09 -8.8183814e-09 -1.1967385e-08 -389.51965 0 Loop time of 0.432621 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519650796 -389.519654878 -389.519654878 Force two-norm initial, final = 0.0377759 2.04295e-11 Force max component initial, final = 0.0319523 1.42047e-11 Final line search alpha, max atom move = 1 1.42047e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36831 | 0.36831 | 0.36831 | 0.0 | 85.13 Neigh | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.14 Other | | 0.04775 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21756 -389.51465 -389.51465 2.8080708 -7.6114333 -11.520018 27.555664 -389.51465 0 21800 -389.51465 -389.51465 1.0047374 1.2257047 0.10818165 1.6803258 -389.51465 0 21900 -389.51465 -389.51465 0.83596617 1.2397296 1.0963887 0.17178024 -389.51465 0 22000 -389.51465 -389.51465 0.37868868 0.097405606 0.11656213 0.9220983 -389.51465 0 22100 -389.51465 -389.51465 0.23996489 0.050868849 0.25556352 0.41346229 -389.51465 0 22200 -389.51465 -389.51465 0.035237017 0.03147771 0.036608881 0.03762446 -389.51465 0 22300 -389.51465 -389.51465 -0.00027881372 0.00079817836 -0.0018379308 0.00020331124 -389.51465 0 22400 -389.51465 -389.51465 -0.00017208516 -0.0001358492 -0.00020222981 -0.00017817648 -389.51465 0 22500 -389.51465 -389.51465 -2.6456172e-05 -2.9942146e-05 -2.3249023e-05 -2.6177346e-05 -389.51465 0 22600 -389.51465 -389.51465 -4.3034394e-10 -1.4055528e-08 3.513516e-10 1.2413145e-08 -389.51465 0 22625 -389.51465 -389.51465 2.9106336e-08 -2.1014415e-08 5.576292e-08 5.2570504e-08 -389.51465 0 Loop time of 0.426935 on 1 procs for 869 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 = -389.514645541 -389.514649758 -389.514649758 Force two-norm initial, final = 0.0367736 9.45579e-11 Force max component initial, final = 0.0327085 6.61923e-11 Final line search alpha, max atom move = 1 6.61923e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 85.09 Neigh | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.13 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 3.55 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.14 Other | | 0.04721 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22625 -389.50977 -389.50977 5.1884012 -1.947111 -11.191775 28.704089 -389.50977 0 22700 -389.50977 -389.50977 -0.012716665 -0.051243236 0.0037022553 0.0093909846 -389.50977 0 22800 -389.50977 -389.50977 0.00017036578 0.028497569 0.0054217737 -0.033408246 -389.50977 0 22900 -389.50977 -389.50977 0.0056620123 0.0038110233 0.0057183649 0.0074566485 -389.50977 0 23000 -389.50977 -389.50977 6.4905097e-06 2.228591e-07 2.1858406e-06 1.7062829e-05 -389.50977 0 23100 -389.50977 -389.50977 -3.3327054e-07 -3.1977065e-07 1.844765e-08 -6.9848863e-07 -389.50977 0 23200 -389.50977 -389.50977 6.1325977e-08 4.496143e-08 5.4199115e-08 8.4817387e-08 -389.50977 0 23277 -389.50977 -389.50977 -1.4259129e-08 -2.5187783e-08 -3.9508858e-09 -1.3638718e-08 -389.50977 0 Loop time of 0.323513 on 1 procs for 652 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 = -389.509768779 -389.509773351 -389.509773351 Force two-norm initial, final = 0.0368593 3.44459e-11 Force max component initial, final = 0.0340718 2.98982e-11 Final line search alpha, max atom move = 1 2.98982e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27366 | 0.27366 | 0.27366 | 0.0 | 84.59 Neigh | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.70 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 3.58 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.14 Other | | 0.03547 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 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 : 23277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23277 -389.50505 -389.50505 8.2498037 4.4169392 -10.025553 30.358025 -389.50505 0 23300 -389.50505 -389.50505 -0.65323944 -1.1990658 -0.16213979 -0.59851276 -389.50505 0 23400 -389.50506 -389.50506 -0.24661293 -0.26192113 -0.32690821 -0.15100946 -389.50506 0 23500 -389.50506 -389.50506 -0.013196419 -0.028973516 -0.018373927 0.0077581864 -389.50506 0 23600 -389.50506 -389.50506 -0.0010423912 0.00045380188 0.0011869529 -0.0047679285 -389.50506 0 23700 -389.50506 -389.50506 -1.7752176e-05 2.2007833e-05 -5.1116014e-06 -7.0152759e-05 -389.50506 0 23800 -389.50506 -389.50506 -2.0466545e-08 -1.9762321e-08 -2.7104183e-08 -1.4533132e-08 -389.50506 0 23900 -389.50506 -389.50506 -1.9516854e-09 -5.3005835e-10 -2.8402903e-09 -2.4847074e-09 -389.50506 0 23932 -389.50506 -389.50506 4.1448569e-09 1.2396472e-09 5.851366e-09 5.3435575e-09 -389.50506 0 Loop time of 0.323892 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505050833 -389.505056014 -389.505056014 Force two-norm initial, final = 0.038562 9.64939e-12 Force max component initial, final = 0.0360353 6.94592e-12 Final line search alpha, max atom move = 1 6.94592e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27352 | 0.27352 | 0.27352 | 0.0 | 84.45 Neigh | 0.0022967 | 0.0022967 | 0.0022967 | 0.0 | 0.71 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 3.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.15 Other | | 0.03593 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 23932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23932 -389.50052 -389.50052 11.228042 10.884796 -9.021598 31.820927 -389.50052 0 24000 -389.50053 -389.50053 0.3810061 0.62456626 0.1622434 0.35620862 -389.50053 0 24100 -389.50053 -389.50053 0.054146383 0.081998267 0.076948819 0.003492062 -389.50053 0 24200 -389.50053 -389.50053 0.22331383 0.22921176 0.1691945 0.27153524 -389.50053 0 24300 -389.50053 -389.50053 0.085096955 0.064837368 0.10562514 0.084828355 -389.50053 0 24400 -389.50053 -389.50053 -0.0032851532 0.0032201189 -0.02161642 0.0085408412 -389.50053 0 24500 -389.50053 -389.50053 0.00045600544 0.00031707789 0.00056356679 0.00048737163 -389.50053 0 24600 -389.50053 -389.50053 -2.8200317e-07 5.0988679e-06 -3.7955862e-06 -2.1492912e-06 -389.50053 0 24700 -389.50053 -389.50053 1.827951e-07 1.7879806e-07 2.677304e-07 1.0185684e-07 -389.50053 0 24800 -389.50053 -389.50053 1.6707986e-08 2.4064553e-08 2.3294836e-08 2.7645707e-09 -389.50053 0 24808 -389.50053 -389.50053 3.8988226e-09 5.4883337e-09 1.2193647e-09 4.9887694e-09 -389.50053 0 Loop time of 0.432238 on 1 procs for 876 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500523826 -389.500529639 -389.500529639 Force two-norm initial, final = 0.0416065 1.16245e-11 Force max component initial, final = 0.0377723 6.5148e-12 Final line search alpha, max atom move = 1 6.5148e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36602 | 0.36602 | 0.36602 | 0.0 | 84.68 Neigh | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 0.51 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 3.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.14 Other | | 0.04777 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 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 : 24808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24808 -389.49622 -389.49622 14.290644 17.589559 -7.9791994 33.261571 -389.49622 0 24900 -389.49623 -389.49623 -0.10238854 -0.18174915 0.22089511 -0.34631157 -389.49623 0 25000 -389.49623 -389.49623 -0.044046164 0.39885398 -0.29540569 -0.23558678 -389.49623 0 25100 -389.49623 -389.49623 0.16381137 0.20609991 0.1765241 0.10881011 -389.49623 0 25200 -389.49623 -389.49623 0.052448851 0.052987931 0.046260893 0.058097729 -389.49623 0 25300 -389.49623 -389.49623 0.0010632285 0.0001099653 0.0014707564 0.0016089639 -389.49623 0 25400 -389.49623 -389.49623 1.5636118e-05 2.6671087e-05 -0.00011167347 0.00013191074 -389.49623 0 25500 -389.49623 -389.49623 5.8029191e-06 4.5253963e-06 6.9312845e-06 5.9520766e-06 -389.49623 0 25600 -389.49623 -389.49623 -3.9467816e-08 -1.5679663e-07 -3.5632489e-08 7.4025668e-08 -389.49623 0 25700 -389.49623 -389.49623 -6.8244169e-09 5.5470481e-09 1.1217709e-08 -3.7238008e-08 -389.49623 0 25770 -389.49623 -389.49623 -1.0065538e-08 -3.0839608e-09 -1.1156075e-08 -1.5956579e-08 -389.49623 0 Loop time of 0.475488 on 1 procs for 962 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 = -389.496219804 -389.496226337 -389.496226337 Force two-norm initial, final = 0.0459444 3.13846e-11 Force max component initial, final = 0.0394829 1.89409e-11 Final line search alpha, max atom move = 1 1.89409e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40271 | 0.40271 | 0.40271 | 0.0 | 84.69 Neigh | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.47 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 3.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.05287 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 25770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25770 -389.49217 -389.49217 17.541303 24.612351 -6.7468244 34.758382 -389.49217 0 25800 -389.49218 -389.49218 0.096071946 -0.16373603 0.2000746 0.25187727 -389.49218 0 25900 -389.49218 -389.49218 0.3950154 0.23974918 0.84662906 0.098667965 -389.49218 0 26000 -389.49218 -389.49218 0.25103171 0.15277651 0.52904386 0.071274773 -389.49218 0 26100 -389.49218 -389.49218 0.064489827 0.10727293 0.10654689 -0.020350335 -389.49218 0 26200 -389.49218 -389.49218 -0.016090853 -0.017365753 -0.014726468 -0.016180338 -389.49218 0 26300 -389.49218 -389.49218 -3.0482202e-06 -0.00011900741 6.9421184e-05 4.0441568e-05 -389.49218 0 26400 -389.49218 -389.49218 1.3527068e-06 1.0609204e-06 1.6067594e-06 1.3904406e-06 -389.49218 0 26500 -389.49218 -389.49218 -4.162696e-08 -8.2359041e-08 2.3329668e-09 -4.4854806e-08 -389.49218 0 26545 -389.49218 -389.49218 9.5470627e-09 1.0579984e-08 1.1423541e-08 6.6376624e-09 -389.49218 0 Loop time of 0.382616 on 1 procs for 775 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 = -389.492171449 -389.492178825 -389.492178825 Force two-norm initial, final = 0.0514831 2.1191e-11 Force max component initial, final = 0.0412605 1.35613e-11 Final line search alpha, max atom move = 1 1.35613e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32429 | 0.32429 | 0.32429 | 0.0 | 84.76 Neigh | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.44 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 3.55 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.04244 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14428 ave 14428 max 14428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14428 Ave neighs/atom = 124.379 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 : 26545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26545 -389.48841 -389.48841 21.562598 32.794391 -5.0693661 36.962768 -389.48841 0 26600 -389.48842 -389.48842 -0.094853481 -1.9443122 0.59326627 1.0664855 -389.48842 0 26700 -389.48842 -389.48842 -0.014911677 -0.017915416 -0.015983768 -0.010835846 -389.48842 0 26800 -389.48842 -389.48842 3.4990299e-05 0.00014127683 6.8613896e-05 -0.00010491983 -389.48842 0 26883 -389.48842 -389.48842 1.1848068e-05 1.6812726e-05 1.2361622e-05 6.369855e-06 -389.48842 0 Loop time of 0.167891 on 1 procs for 338 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 = -389.488408699 -389.488417428 -389.488417428 Force two-norm initial, final = 0.0592821 5.30828e-08 Force max component initial, final = 0.0438783 1.99581e-08 Final line search alpha, max atom move = 1 1.99581e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14172 | 0.14172 | 0.14172 | 0.0 | 84.41 Neigh | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.67 Comm | 0.0060785 | 0.0060785 | 0.0060785 | 0.0 | 3.62 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.14 Other | | 0.0187 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 26883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26883 -389.48495 -389.48495 25.883829 41.416041 -3.1966961 39.432142 -389.48495 0 26900 -389.48496 -389.48496 0.47577683 1.2557043 -1.0753586 1.2469848 -389.48496 0 27000 -389.48496 -389.48496 -0.10712418 0.23419335 -0.52986111 -0.025704796 -389.48496 0 27100 -389.48496 -389.48496 0.0010632971 0.05506247 -0.11397176 0.062099183 -389.48496 0 27200 -389.48496 -389.48496 0.043922147 -0.0457853 0.092289068 0.085262674 -389.48496 0 27300 -389.48496 -389.48496 -0.0088046715 -0.021780096 -0.00093798884 -0.00369593 -389.48496 0 27364 -389.48496 -389.48496 0.0025974545 0.0034415393 0.0029611774 0.0013896467 -389.48496 0 Loop time of 0.239029 on 1 procs for 481 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 = -389.484953996 -389.484964425 -389.484964425 Force two-norm initial, final = 0.0683314 5.83233e-06 Force max component initial, final = 0.0491661 4.08549e-06 Final line search alpha, max atom move = 1 4.08549e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2025 | 0.2025 | 0.2025 | 0.0 | 84.72 Neigh | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.47 Comm | 0.0085053 | 0.0085053 | 0.0085053 | 0.0 | 3.56 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.14 Other | | 0.02649 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 27364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27364 -389.48183 -389.48183 30.272272 50.276694 -1.3226874 41.86281 -389.48183 0 27400 -389.48184 -389.48184 -1.5981053 -1.6073021 -2.9184847 -0.26852925 -389.48184 0 27500 -389.48184 -389.48184 -0.75769562 -0.72093765 -0.05358767 -1.4985615 -389.48184 0 27600 -389.48184 -389.48184 -0.34023938 -0.79097069 -0.2920342 0.062286752 -389.48184 0 27700 -389.48184 -389.48184 -0.3657513 -0.26758158 -0.68049794 -0.14917439 -389.48184 0 27800 -389.48184 -389.48184 -0.0044003758 -0.0058019708 -0.0045085305 -0.0028906262 -389.48184 0 27900 -389.48184 -389.48184 -0.0002493321 -0.00041750619 -0.00011411898 -0.00021637112 -389.48184 0 27982 -389.48184 -389.48184 -5.3096291e-08 -8.690607e-08 8.154453e-08 -1.5392733e-07 -389.48184 0 Loop time of 0.305952 on 1 procs for 618 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 = -389.481827767 -389.481840072 -389.481840072 Force two-norm initial, final = 0.0780433 1.45218e-09 Force max component initial, final = 0.0596869 3.2648e-10 Final line search alpha, max atom move = 1 3.2648e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25857 | 0.25857 | 0.25857 | 0.0 | 84.51 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.56 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 3.58 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.15 Other | | 0.03417 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 27982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27982 -389.47905 -389.47905 38.125363 66.965168 1.2661275 46.144792 -389.47905 0 28000 -389.47906 -389.47906 6.8131696 8.8499879 4.8387577 6.7507633 -389.47906 0 28100 -389.47907 -389.47907 -0.061505706 -0.048106321 -0.11519834 -0.021212452 -389.47907 0 28200 -389.47907 -389.47907 -0.0030625822 -0.0016077339 -0.00022071333 -0.0073592993 -389.47907 0 28300 -389.47907 -389.47907 0.00055904089 -0.0012612678 0.0033481402 -0.00040974964 -389.47907 0 28400 -389.47907 -389.47907 5.5591683e-06 -0.00027623537 0.00025660662 3.6306247e-05 -389.47907 0 28500 -389.47907 -389.47907 -1.7536646e-07 -1.1475256e-07 -1.4351213e-07 -2.678347e-07 -389.47907 0 28600 -389.47907 -389.47907 -3.1941938e-09 4.1442022e-10 -2.3837301e-09 -7.6132715e-09 -389.47907 0 28700 -389.47907 -389.47907 1.0386114e-09 -3.7392207e-09 3.9645805e-09 2.8904742e-09 -389.47907 0 28702 -389.47907 -389.47907 -1.0025724e-09 -1.071206e-09 -1.0403257e-09 -8.961854e-10 -389.47907 0 Loop time of 0.356916 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479048627 -389.479065222 -389.479065222 Force two-norm initial, final = 0.0969589 2.46667e-12 Force max component initial, final = 0.079502 1.27172e-12 Final line search alpha, max atom move = 1 1.27172e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30105 | 0.30105 | 0.30105 | 0.0 | 84.35 Neigh | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.65 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 3.62 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.16 Other | | 0.03998 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 28702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28702 -389.47662 -389.47662 21.3546 27.943588 -1.0056653 37.125878 -389.47662 0 28800 -389.47662 -389.47662 -0.0010102136 0.011460814 -0.052601506 0.038110051 -389.47662 0 28900 -389.47662 -389.47662 -0.0010135422 -0.025523236 0.0098383847 0.012644225 -389.47662 0 29000 -389.47662 -389.47662 -4.9208199e-05 -1.5684555e-05 -5.4532816e-05 -7.7407225e-05 -389.47662 0 29060 -389.47662 -389.47662 -1.791919e-05 8.2617258e-06 -4.7368947e-05 -1.4650348e-05 -389.47662 0 Loop time of 0.179795 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.476615918 -389.476623702 -389.476623702 Force two-norm initial, final = 0.0554746 6.73979e-08 Force max component initial, final = 0.0440786 5.6243e-08 Final line search alpha, max atom move = 1 5.6243e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15075 | 0.15075 | 0.15075 | 0.0 | 83.84 Neigh | 0.0022733 | 0.0022733 | 0.0022733 | 0.0 | 1.26 Comm | 0.0065341 | 0.0065341 | 0.0065341 | 0.0 | 3.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.14 Other | | 0.01996 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 29060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29060 -389.47423 -389.47423 -0.62346322 -22.732608 -4.5021821 25.3644 -389.47423 0 29100 -389.47423 -389.47423 -0.12200999 0.72184429 -0.83681095 -0.25106333 -389.47423 0 29200 -389.47423 -389.47423 -0.027950349 -0.069890541 0.042818012 -0.056778518 -389.47423 0 29300 -389.47423 -389.47423 -0.10292247 -0.024995465 -0.14761406 -0.13615788 -389.47423 0 29400 -389.47423 -389.47423 -0.010901987 -0.052968342 0.033346714 -0.013084332 -389.47423 0 29500 -389.47423 -389.47423 0.002886626 0.00094278757 0.0076300847 8.7005847e-05 -389.47423 0 29600 -389.47423 -389.47423 1.3175309e-06 -1.6135286e-05 2.6004856e-05 -5.9169774e-06 -389.47423 0 29607 -389.47423 -389.47423 -1.4746014e-07 3.8546035e-07 -5.2491074e-07 -3.0293002e-07 -389.47423 0 Loop time of 0.27124 on 1 procs for 547 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 = -389.474227561 -389.474230945 -389.474230945 Force two-norm initial, final = 0.0408976 7.41635e-09 Force max component initial, final = 0.0301153 2.30029e-09 Final line search alpha, max atom move = 1 2.30029e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22949 | 0.22949 | 0.22949 | 0.0 | 84.61 Neigh | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.43 Comm | 0.0097642 | 0.0097642 | 0.0097642 | 0.0 | 3.60 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.03036 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14444 Ave neighs/atom = 124.517 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 : 29607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29607 -389.4718 -389.4718 1.4981752 -18.821233 -3.3077156 26.623474 -389.4718 0 29700 -389.4718 -389.4718 0.15033819 0.51676752 -0.0923698 0.026616839 -389.4718 0 29800 -389.4718 -389.4718 0.031953742 0.0031204065 0.056987263 0.035753558 -389.4718 0 29900 -389.4718 -389.4718 0.047765359 -0.017286326 0.099598928 0.060983474 -389.4718 0 30000 -389.4718 -389.4718 -0.00040733752 -0.00087656612 -1.8389374e-05 -0.00032705706 -389.4718 0 30100 -389.4718 -389.4718 -5.8759068e-05 -4.6911246e-05 -4.5932219e-05 -8.3433741e-05 -389.4718 0 30200 -389.4718 -389.4718 2.1869686e-06 2.9464954e-06 1.3318288e-06 2.2825818e-06 -389.4718 0 30201 -389.4718 -389.4718 -4.0101032e-07 1.0806288e-07 -1.0201784e-06 -2.9091549e-07 -389.4718 0 Loop time of 0.293633 on 1 procs for 594 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 = -389.471799665 -389.471803231 -389.471803231 Force two-norm initial, final = 0.0390313 2.00606e-09 Force max component initial, final = 0.0316102 1.21128e-09 Final line search alpha, max atom move = 1 1.21128e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24927 | 0.24927 | 0.24927 | 0.0 | 84.89 Neigh | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.21 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 3.58 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.14 Other | | 0.03274 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14412 ave 14412 max 14412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14412 Ave neighs/atom = 124.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30201 -389.46934 -389.46934 3.6054464 -14.912767 -2.1223025 27.851408 -389.46934 0 30300 -389.46934 -389.46934 -1.4057491 -1.633382 -0.91051181 -1.6733534 -389.46934 0 30400 -389.46934 -389.46934 0.0064640288 0.090021246 0.024018178 -0.094647338 -389.46934 0 30500 -389.46934 -389.46934 0.036493867 0.017556857 0.068514183 0.023410559 -389.46934 0 30600 -389.46934 -389.46934 0.00032558709 -0.026617288 0.021509993 0.0060840557 -389.46934 0 30700 -389.46934 -389.46934 -3.0286298e-05 0.00026386039 0.00020917216 -0.00056389145 -389.46934 0 30800 -389.46934 -389.46934 1.9652838e-06 -2.2182139e-06 3.0425137e-07 7.809814e-06 -389.46934 0 30900 -389.46934 -389.46934 -1.1021367e-08 -1.8514506e-08 1.8368885e-09 -1.6386482e-08 -389.46934 0 30954 -389.46934 -389.46934 1.4155067e-08 4.6308966e-09 -1.9738939e-08 5.7573243e-08 -389.46934 0 Loop time of 0.372534 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469337097 -389.469340886 -389.469340886 Force two-norm initial, final = 0.0377354 7.29891e-11 Force max component initial, final = 0.0330682 6.83552e-11 Final line search alpha, max atom move = 1 6.83552e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31532 | 0.31532 | 0.31532 | 0.0 | 84.64 Neigh | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.49 Comm | 0.013296 | 0.013296 | 0.013296 | 0.0 | 3.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.14 Other | | 0.04148 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 30954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30954 -389.46684 -389.46684 5.7030459 -11.005905 -0.94231098 29.057353 -389.46684 0 31000 -389.46684 -389.46684 -0.96690075 -2.102007 -0.71081739 -0.087877867 -389.46684 0 31100 -389.46684 -389.46684 0.0026306822 0.0058020951 0.00034088803 0.0017490635 -389.46684 0 31200 -389.46684 -389.46684 0.00037399357 -0.00027854927 0.002341904 -0.00094137407 -389.46684 0 31300 -389.46684 -389.46684 -8.8753361e-06 -9.7636095e-05 0.00018750621 -0.00011649612 -389.46684 0 31400 -389.46684 -389.46684 -3.7017177e-07 -5.666599e-07 -4.1996052e-07 -1.238949e-07 -389.46684 0 31500 -389.46684 -389.46684 1.814812e-08 2.8866841e-08 9.4023824e-09 1.6175137e-08 -389.46684 0 31558 -389.46684 -389.46684 -4.5944615e-09 -2.345555e-09 -4.6207114e-09 -6.8171179e-09 -389.46684 0 Loop time of 0.298374 on 1 procs for 604 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 = -389.466840606 -389.466844662 -389.466844662 Force two-norm initial, final = 0.0370724 1.02944e-11 Force max component initial, final = 0.0345002 8.09385e-12 Final line search alpha, max atom move = 1 8.09385e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25225 | 0.25225 | 0.25225 | 0.0 | 84.54 Neigh | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.39 Comm | 0.010793 | 0.010793 | 0.010793 | 0.0 | 3.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.15 Other | | 0.03364 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 31558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31558 -389.46431 -389.46431 7.7951063 -7.0998435 0.23510556 30.250057 -389.46431 0 31600 -389.46432 -389.46432 0.22191502 -0.53994188 0.61507237 0.59061459 -389.46432 0 31700 -389.46432 -389.46432 -0.050951636 -0.15282753 -0.031100781 0.031073403 -389.46432 0 31800 -389.46432 -389.46432 -0.0032220415 -0.017287124 0.010882783 -0.0032617839 -389.46432 0 31845 -389.46432 -389.46432 -0.0057843591 -0.0090629572 -0.0029659228 -0.0053241973 -389.46432 0 Loop time of 0.143088 on 1 procs for 287 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 = -389.464311368 -389.464315739 -389.464315739 Force two-norm initial, final = 0.0370816 1.57589e-05 Force max component initial, final = 0.0359166 1.07609e-05 Final line search alpha, max atom move = 1 1.07609e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11995 | 0.11995 | 0.11995 | 0.0 | 83.83 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 1.21 Comm | 0.0051887 | 0.0051887 | 0.0051887 | 0.0 | 3.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.14 Other | | 0.01599 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 31845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31845 -389.46175 -389.46175 9.8802957 -3.2026856 1.4099998 31.433573 -389.46175 0 31900 -389.46176 -389.46176 1.2361608 1.6466343 3.2466199 -1.1847717 -389.46176 0 32000 -389.46176 -389.46176 0.018206757 -0.027710741 0.33501541 -0.2526844 -389.46176 0 32100 -389.46176 -389.46176 -0.1558505 -0.057992359 -0.24684381 -0.16271534 -389.46176 0 32200 -389.46176 -389.46176 0.15966523 0.16117379 0.16637441 0.15144748 -389.46176 0 32258 -389.46176 -389.46176 -0.0018814141 0.00070033253 0.0083955262 -0.014740101 -389.46176 0 Loop time of 0.21741 on 1 procs for 413 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 = -389.461750998 -389.461755733 -389.461755733 Force two-norm initial, final = 0.0377662 2.53478e-05 Force max component initial, final = 0.0373222 1.75011e-05 Final line search alpha, max atom move = 1 1.75011e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18503 | 0.18503 | 0.18503 | 0.0 | 85.10 Neigh | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.79 Comm | 0.0074246 | 0.0074246 | 0.0074246 | 0.0 | 3.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.14 Other | | 0.0229 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 32258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32258 -389.45917 -389.45917 -7.3159044 -0.48402109 -12.61214 -8.8515516 -389.45917 0 32300 -389.45917 -389.45917 -0.040379407 -0.27342434 -0.24338605 0.39567217 -389.45917 0 32400 -389.45917 -389.45917 -0.00029684854 0.0038803799 0.0026926105 -0.007463536 -389.45917 0 32500 -389.45917 -389.45917 2.3662297e-05 -4.5649108e-05 -1.1716782e-05 0.00012835278 -389.45917 0 32600 -389.45917 -389.45917 -8.7251383e-06 9.3600503e-05 -4.3011197e-05 -7.6764722e-05 -389.45917 0 32700 -389.45917 -389.45917 1.8521124e-06 1.5765655e-06 2.2703762e-06 1.7093954e-06 -389.45917 0 32800 -389.45917 -389.45917 9.6284204e-10 7.4129285e-09 -1.3757406e-08 9.2330039e-09 -389.45917 0 32898 -389.45917 -389.45917 -3.3634176e-10 -1.3587519e-09 7.5172261e-10 -4.0199598e-10 -389.45917 0 Loop time of 0.335419 on 1 procs for 640 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 = -389.459172812 -389.459173202 -389.459173202 Force two-norm initial, final = 0.0183286 3.54297e-12 Force max component initial, final = 0.014975 1.61329e-12 Final line search alpha, max atom move = 1 1.61329e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28821 | 0.28821 | 0.28821 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 3.36 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.15 Other | | 0.03538 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32898 -389.45657 -389.45657 10.500587 4.4948525 0.93289452 26.074013 -389.45657 0 32900 -389.45657 -389.45657 -1.439378 -0.98865028 -1.2417974 -2.0876864 -389.45657 0 33000 -389.45657 -389.45657 0.87000903 1.8140226 0.73084756 0.065156928 -389.45657 0 33100 -389.45657 -389.45657 0.26853193 0.29362199 0.16106642 0.35090736 -389.45657 0 33200 -389.45657 -389.45657 0.13597183 0.18845362 -0.044616167 0.26407804 -389.45657 0 33300 -389.45657 -389.45657 -0.015641189 -0.0050156415 -0.026708923 -0.015199001 -389.45657 0 33398 -389.45657 -389.45657 -0.001809129 -0.0010268276 -0.0033096489 -0.0010909103 -389.45657 0 Loop time of 0.264861 on 1 procs for 500 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 = -389.45657047 -389.456574425 -389.456574425 Force two-norm initial, final = 0.0316479 4.33621e-06 Force max component initial, final = 0.0309587 3.92979e-06 Final line search alpha, max atom move = 1 3.92979e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2258 | 0.2258 | 0.2258 | 0.0 | 85.25 Neigh | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.65 Comm | 0.0089848 | 0.0089848 | 0.0089848 | 0.0 | 3.39 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.13 Other | | 0.02794 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 33398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33398 -389.45395 -389.45395 10.597577 8.3051678 0.53387654 22.953687 -389.45395 0 33400 -389.45395 -389.45395 -1.0926709 -0.79525915 -0.81173778 -1.6710157 -389.45395 0 33500 -389.45395 -389.45395 0.02183988 0.056304763 -0.33457893 0.34379381 -389.45395 0 33600 -389.45395 -389.45395 -0.009263381 0.022546291 -0.072358553 0.022022119 -389.45395 0 33700 -389.45395 -389.45395 -0.0027135352 0.012178563 0.051139588 -0.071458757 -389.45395 0 33800 -389.45395 -389.45395 -0.006649634 -0.0060753416 -0.0079518602 -0.0059217001 -389.45395 0 33900 -389.45395 -389.45395 -3.5289814e-06 -2.1222667e-06 -4.741059e-06 -3.7236184e-06 -389.45395 0 34000 -389.45395 -389.45395 9.6282384e-08 -2.7007766e-07 2.2627678e-07 3.3264802e-07 -389.45395 0 34096 -389.45395 -389.45395 4.9357962e-09 4.9278232e-09 5.6963144e-09 4.183251e-09 -389.45395 0 Loop time of 0.367071 on 1 procs for 698 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 = -389.4539493 -389.453952772 -389.453952772 Force two-norm initial, final = 0.0291999 1.2677e-11 Force max component initial, final = 0.0272542 6.76377e-12 Final line search alpha, max atom move = 1 6.76377e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31369 | 0.31369 | 0.31369 | 0.0 | 85.46 Neigh | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.47 Comm | 0.012434 | 0.012434 | 0.012434 | 0.0 | 3.39 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.14 Other | | 0.03865 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 34096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34096 -389.45131 -389.45131 10.817663 12.141326 0.23288877 20.078774 -389.45131 0 34100 -389.45131 -389.45131 -1.1381742 -4.1363624 -10.030282 10.752122 -389.45131 0 34200 -389.45131 -389.45131 0.0093041139 -0.0087931065 0.17224824 -0.1355428 -389.45131 0 34300 -389.45131 -389.45131 -0.020739461 -0.032511752 -0.028989203 -0.00071742927 -389.45131 0 34400 -389.45131 -389.45131 7.3256805e-05 -9.1526225e-05 0.00047933694 -0.0001680403 -389.45131 0 34500 -389.45131 -389.45131 4.7686048e-05 0.00052655697 -0.00066428399 0.00028078516 -389.45131 0 34600 -389.45131 -389.45131 -1.0839169e-07 6.2516845e-08 -8.0658124e-08 -3.0703378e-07 -389.45131 0 34672 -389.45131 -389.45131 8.3763128e-10 6.4968402e-09 2.2050229e-09 -6.1889693e-09 -389.45131 0 Loop time of 0.302264 on 1 procs for 576 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 = -389.45130923 -389.451312336 -389.451312336 Force two-norm initial, final = 0.028068 1.76063e-11 Force max component initial, final = 0.0238411 7.71426e-12 Final line search alpha, max atom move = 1 7.71426e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25912 | 0.25912 | 0.25912 | 0.0 | 85.73 Neigh | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.19 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 3.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.14 Other | | 0.03189 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34672 -389.44865 -389.44865 11.163712 15.999846 0.026732033 17.464558 -389.44865 0 34700 -389.44866 -389.44866 -0.0052956914 0.02168052 -0.15289629 0.1153287 -389.44866 0 34800 -389.44866 -389.44866 0.024182574 0.069292834 0.030920268 -0.027665381 -389.44866 0 34900 -389.44866 -389.44866 -0.00072676243 0.0004388084 -0.00085553461 -0.0017635611 -389.44866 0 35000 -389.44866 -389.44866 3.969168e-05 4.7456476e-05 3.4672308e-05 3.6946257e-05 -389.44866 0 35100 -389.44866 -389.44866 -1.5190489e-07 1.3867684e-06 -2.4829748e-07 -1.5941856e-06 -389.44866 0 35200 -389.44866 -389.44866 5.1388313e-09 7.4033333e-08 -1.0892739e-08 -4.7724101e-08 -389.44866 0 35300 -389.44866 -389.44866 6.204588e-09 4.045991e-09 1.0680368e-08 3.8874054e-09 -389.44866 0 35400 -389.44866 -389.44866 4.6242738e-09 1.1387746e-08 6.8545138e-10 1.799624e-09 -389.44866 0 35470 -389.44866 -389.44866 1.3537238e-09 1.5173146e-09 1.7211843e-09 8.2267255e-10 -389.44866 0 Loop time of 0.424317 on 1 procs for 798 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 = -389.44865462 -389.448657482 -389.448657482 Force two-norm initial, final = 0.0283258 3.27267e-12 Force max component initial, final = 0.0207374 2.0438e-12 Final line search alpha, max atom move = 1 2.0438e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36292 | 0.36292 | 0.36292 | 0.0 | 85.53 Neigh | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.40 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.36 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.15 Other | | 0.04473 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 35470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35470 -389.44599 -389.44599 11.649808 19.88246 -0.071815477 15.138779 -389.44599 0 35500 -389.44599 -389.44599 2.7089567 3.7614352 2.6261665 1.7392684 -389.44599 0 35600 -389.44599 -389.44599 -0.13744272 -0.78152104 0.08620163 0.28299124 -389.44599 0 35700 -389.44599 -389.44599 -0.10981238 -0.27802322 0.059015814 -0.11042972 -389.44599 0 35800 -389.44599 -389.44599 -0.060548752 -0.14313747 0.034861298 -0.073370086 -389.44599 0 35900 -389.44599 -389.44599 -0.00032990566 0.0020851506 -0.00073399275 -0.0023408749 -389.44599 0 36000 -389.44599 -389.44599 -0.0026058871 -0.0098202631 0.0041835057 -0.0021809037 -389.44599 0 36100 -389.44599 -389.44599 -3.0564469e-05 0.00026258893 -0.00012203951 -0.00023224283 -389.44599 0 36200 -389.44599 -389.44599 1.2647353e-07 5.9276504e-07 -5.2941828e-07 3.1607382e-07 -389.44599 0 36300 -389.44599 -389.44599 9.0978869e-08 7.1834582e-08 8.8872505e-08 1.1222952e-07 -389.44599 0 36400 -389.44599 -389.44599 1.595484e-09 5.6534199e-09 6.8833971e-09 -7.7503651e-09 -389.44599 0 36500 -389.44599 -389.44599 -3.421379e-09 1.0880283e-09 -1.0568638e-08 -7.8352778e-10 -389.44599 0 36560 -389.44599 -389.44599 -1.894905e-09 -2.1122962e-09 -1.9458351e-09 -1.6265839e-09 -389.44599 0 Loop time of 0.57273 on 1 procs for 1090 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 = -389.445990122 -389.445992864 -389.445992864 Force two-norm initial, final = 0.0298722 4.31771e-12 Force max component initial, final = 0.0236088 2.50818e-12 Final line search alpha, max atom move = 1 2.50818e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49106 | 0.49106 | 0.49106 | 0.0 | 85.74 Neigh | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.10 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.38 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.13 Other | | 0.06085 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36560 -389.44338 -389.44338 -6.5101731 -18.777117 -3.70467 2.9512678 -389.44338 0 36600 -389.44338 -389.44338 0.15906496 0.16680968 0.32699325 -0.016608055 -389.44338 0 36700 -389.44338 -389.44338 0.17275113 0.15707909 0.27656975 0.084604537 -389.44338 0 36800 -389.44338 -389.44338 0.091592672 0.085666572 0.11505604 0.074055406 -389.44338 0 36900 -389.44338 -389.44338 0.054989895 0.044902225 0.03874923 0.081318229 -389.44338 0 37000 -389.44338 -389.44338 -0.00029812044 0.00037058211 -0.00064020198 -0.00062474146 -389.44338 0 37042 -389.44338 -389.44338 -5.0145391e-06 0.00024296363 -0.0007610461 0.00050303885 -389.44338 0 Loop time of 0.255186 on 1 procs for 482 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 = -389.443381726 -389.443382047 -389.443382047 Force two-norm initial, final = 0.0230004 1.13114e-06 Force max component initial, final = 0.0222968 9.03692e-07 Final line search alpha, max atom move = 1 9.03692e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21869 | 0.21869 | 0.21869 | 0.0 | 85.70 Neigh | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.22 Comm | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 3.38 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.12 Other | | 0.02692 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 37042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37042 -389.44109 -389.44109 -31.652414 -72.543676 -8.7494397 -13.664126 -389.44109 0 37100 -389.4411 -389.4411 -0.16812666 -0.14110748 -0.19803222 -0.16524029 -389.4411 0 37200 -389.4411 -389.4411 -0.013992423 -0.015591327 -0.043240217 0.016854275 -389.4411 0 37300 -389.4411 -389.4411 0.00024411804 5.2871742e-05 0.0021438312 -0.0014643488 -389.4411 0 37400 -389.4411 -389.4411 -3.4494475e-06 4.5310272e-05 3.4247304e-05 -8.9905919e-05 -389.4411 0 37500 -389.4411 -389.4411 3.7034085e-08 -4.7061274e-08 -1.0151301e-06 1.1732936e-06 -389.4411 0 37600 -389.4411 -389.4411 -2.824793e-10 -4.0896317e-09 1.4421048e-09 1.800089e-09 -389.4411 0 37696 -389.4411 -389.4411 -2.6934695e-09 -5.8500583e-09 -1.5709506e-10 -2.0732551e-09 -389.4411 0 Loop time of 0.346441 on 1 procs for 654 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 = -389.441089111 -389.441095981 -389.441095981 Force two-norm initial, final = 0.0884106 7.77291e-12 Force max component initial, final = 0.086141 6.94678e-12 Final line search alpha, max atom move = 1 6.94678e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 85.10 Neigh | 0.002929 | 0.002929 | 0.002929 | 0.0 | 0.85 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 3.40 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03641 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 37696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37696 -389.43918 -389.43918 -21.386759 -52.782694 -5.0488928 -6.3286899 -389.43918 0 37700 -389.43919 -389.43919 -1.3723903 -10.277774 -2.7624366 8.9230395 -389.43919 0 37800 -389.43919 -389.43919 -0.39246183 -0.21103695 -0.29734018 -0.66900836 -389.43919 0 37900 -389.43919 -389.43919 -0.19365994 -0.18547745 -0.38942059 -0.0060817885 -389.43919 0 38000 -389.43919 -389.43919 -0.2421555 -0.2743045 -0.084499482 -0.36766251 -389.43919 0 38068 -389.43919 -389.43919 0.012613339 0.069981526 0.033466048 -0.065607559 -389.43919 0 Loop time of 0.196679 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439184486 -389.439187338 -389.439187338 Force two-norm initial, final = 0.0634842 0.000123504 Force max component initial, final = 0.0626731 8.30969e-05 Final line search alpha, max atom move = 1 8.30969e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1679 | 0.1679 | 0.1679 | 0.0 | 85.37 Neigh | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.58 Comm | 0.0066803 | 0.0066803 | 0.0066803 | 0.0 | 3.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.14 Other | | 0.02065 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 38068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38068 -389.43763 -389.43763 -16.186618 -45.113665 -2.1547195 -1.2914704 -389.43763 0 38100 -389.43763 -389.43763 -0.096651076 -0.14067995 -0.13223704 -0.017036231 -389.43763 0 38200 -389.43763 -389.43763 -0.054302629 -0.03319002 -0.1531355 0.02341763 -389.43763 0 38300 -389.43763 -389.43763 -0.0082209173 -0.017417355 -0.0043628059 -0.0028825916 -389.43763 0 38378 -389.43763 -389.43763 -0.0016545729 -0.0043998279 0.00047689957 -0.0010407904 -389.43763 0 Loop time of 0.162766 on 1 procs for 310 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 = -389.437629091 -389.437630826 -389.437630826 Force two-norm initial, final = 0.0536968 6.78799e-06 Force max component initial, final = 0.0535654 5.22426e-06 Final line search alpha, max atom move = 1 5.22426e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13955 | 0.13955 | 0.13955 | 0.0 | 85.73 Neigh | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.34 Comm | 0.0055168 | 0.0055168 | 0.0055168 | 0.0 | 3.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.13 Other | | 0.0169 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 38378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38378 -389.43641 -389.43641 -11.026785 -36.978684 0.57746894 3.3208612 -389.43641 0 38400 -389.43641 -389.43641 -0.00089888522 0.00053117005 0.0005772575 -0.0038050832 -389.43641 0 38500 -389.43641 -389.43641 0.0028338286 0.0028046027 0.0029180362 0.0027788469 -389.43641 0 38520 -389.43641 -389.43641 0.0023809858 0.011137772 -0.0051455113 0.0011506971 -389.43641 0 Loop time of 0.0751741 on 1 procs for 142 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43640703 -389.436408219 -389.436408219 Force two-norm initial, final = 0.0441167 1.47281e-05 Force max component initial, final = 0.0439055 1.32245e-05 Final line search alpha, max atom move = 1 1.32245e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064251 | 0.064251 | 0.064251 | 0.0 | 85.47 Neigh | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.74 Comm | 0.0025058 | 0.0025058 | 0.0025058 | 0.0 | 3.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.13 Other | | 0.007739 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 38520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38520 -389.4355 -389.4355 -6.7719455 -29.86147 2.7149168 6.8307166 -389.4355 0 38600 -389.4355 -389.4355 0.1076628 0.29581894 0.01400533 0.013164142 -389.4355 0 38700 -389.4355 -389.4355 0.028845922 0.025263673 0.020109072 0.041165021 -389.4355 0 38800 -389.4355 -389.4355 0.012449001 0.028952154 0.017069827 -0.0086749792 -389.4355 0 38860 -389.4355 -389.4355 0.020229903 -0.0065479047 0.029954588 0.037283026 -389.4355 0 Loop time of 0.179298 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 = -389.435495601 -389.435496658 -389.435496658 Force two-norm initial, final = 0.0365372 5.87683e-05 Force max component initial, final = 0.0354546 4.42652e-05 Final line search alpha, max atom move = 1 4.42652e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15385 | 0.15385 | 0.15385 | 0.0 | 85.80 Neigh | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.32 Comm | 0.005954 | 0.005954 | 0.005954 | 0.0 | 3.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.13 Other | | 0.01866 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 38860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38860 -389.43487 -389.43487 -2.8385015 -23.131274 4.5256722 10.090097 -389.43487 0 38900 -389.43487 -389.43487 -0.44029977 -0.37713107 -0.48890896 -0.45485926 -389.43487 0 39000 -389.43487 -389.43487 -0.03306869 -0.045131765 -0.022469999 -0.031604305 -389.43487 0 39100 -389.43487 -389.43487 -0.052652158 -0.10861631 -0.063169644 0.013829479 -389.43487 0 39200 -389.43487 -389.43487 -0.047466688 -0.022231739 -0.12694649 0.0067781599 -389.43487 0 39300 -389.43487 -389.43487 -0.00014522169 -3.1912518e-05 -0.00015793541 -0.00024581713 -389.43487 0 39400 -389.43487 -389.43487 1.8226173e-05 -6.3187476e-06 9.0702508e-05 -2.9705243e-05 -389.43487 0 39500 -389.43487 -389.43487 1.2227939e-06 1.2906141e-06 -4.5573753e-07 2.8335051e-06 -389.43487 0 39600 -389.43487 -389.43487 -6.6423045e-08 -5.0623759e-08 -6.5493325e-08 -8.315205e-08 -389.43487 0 39689 -389.43487 -389.43487 -4.0941532e-09 -4.1669233e-09 -4.228278e-09 -3.8872584e-09 -389.43487 0 Loop time of 0.434672 on 1 procs for 829 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434865763 -389.434866931 -389.434866931 Force two-norm initial, final = 0.0304696 8.98074e-12 Force max component initial, final = 0.0274637 5.02017e-12 Final line search alpha, max atom move = 1 5.02017e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37362 | 0.37362 | 0.37362 | 0.0 | 85.95 Neigh | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 3.33 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04538 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14356 ave 14356 max 14356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14356 Ave neighs/atom = 123.759 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 : 39689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39689 -389.43449 -389.43449 0.58526408 -16.621907 5.9393907 12.438308 -389.43449 0 39700 -389.43449 -389.43449 -0.45751918 0.7322023 -1.0463484 -1.0584115 -389.43449 0 39800 -389.43449 -389.43449 -0.29166415 -0.28534579 -0.33595572 -0.25369095 -389.43449 0 39900 -389.43449 -389.43449 -0.010181852 -0.010356037 0.0045092011 -0.024698721 -389.43449 0 40000 -389.43449 -389.43449 -7.6430266e-06 0.0002592537 7.8434114e-05 -0.00036061689 -389.43449 0 40100 -389.43449 -389.43449 0.00030356754 0.00020810813 0.00044106084 0.00026153365 -389.43449 0 40200 -389.43449 -389.43449 -6.519353e-09 -6.2481642e-09 -8.5283979e-10 -1.2457055e-08 -389.43449 0 40300 -389.43449 -389.43449 -9.3396481e-10 -3.2659571e-09 3.406263e-09 -2.9422003e-09 -389.43449 0 40317 -389.43449 -389.43449 1.7377562e-09 2.7321389e-09 1.7767924e-09 7.0433739e-10 -389.43449 0 Loop time of 0.329157 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434488565 -389.43448995 -389.43448995 Force two-norm initial, final = 0.0256826 5.46017e-12 Force max component initial, final = 0.0197351 3.24395e-12 Final line search alpha, max atom move = 1 3.24395e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 85.86 Neigh | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.18 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 3.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.15 Other | | 0.0344 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40317 -389.43434 -389.43434 3.7438335 -10.368511 7.18902 14.410991 -389.43434 0 40400 -389.43434 -389.43434 -0.42289081 -0.98510807 -0.72105341 0.43748906 -389.43434 0 40500 -389.43434 -389.43434 -0.27904122 -0.2002678 -0.31431168 -0.32254419 -389.43434 0 40600 -389.43434 -389.43434 -0.047839595 -0.069891594 0.00037645636 -0.074003647 -389.43434 0 40700 -389.43434 -389.43434 -0.011181934 -0.0039825031 0.052126432 -0.08168973 -389.43434 0 40745 -389.43434 -389.43434 -7.1421148e-06 0.00042054055 -6.6123248e-05 -0.00037584365 -389.43434 0 Loop time of 0.227917 on 1 procs for 428 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 = -389.434336199 -389.434337919 -389.434337919 Force two-norm initial, final = 0.0228164 2.28482e-06 Force max component initial, final = 0.0171102 5.48927e-07 Final line search alpha, max atom move = 1 5.48927e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19501 | 0.19501 | 0.19501 | 0.0 | 85.56 Neigh | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.48 Comm | 0.0076535 | 0.0076535 | 0.0076535 | 0.0 | 3.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.14 Other | | 0.02379 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 40745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40745 -389.43438 -389.43438 6.830093 -4.3618733 8.4155549 16.436598 -389.43438 0 40800 -389.43438 -389.43438 -0.21877196 -0.18209494 -0.38997164 -0.084249287 -389.43438 0 40900 -389.43438 -389.43438 -0.22733785 -0.16020168 -0.23573788 -0.28607399 -389.43438 0 41000 -389.43438 -389.43438 -0.47398287 -0.33762345 -0.87555051 -0.20877464 -389.43438 0 41100 -389.43438 -389.43438 0.011826414 0.34323675 -0.03124131 -0.2765162 -389.43438 0 41200 -389.43438 -389.43438 -0.0004323623 0.0030527158 -0.0014246998 -0.0029251029 -389.43438 0 41300 -389.43438 -389.43438 -1.3273674e-05 -3.281752e-05 2.2400523e-05 -2.9404025e-05 -389.43438 0 41400 -389.43438 -389.43438 7.2943683e-08 6.6137158e-08 8.2429379e-08 7.0264512e-08 -389.43438 0 41426 -389.43438 -389.43438 -1.9899226e-09 -3.0556604e-09 -2.4118644e-09 -5.0224286e-10 -389.43438 0 Loop time of 0.357003 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43438196 -389.434384213 -389.434384213 Force two-norm initial, final = 0.0226467 2.21375e-11 Force max component initial, final = 0.0195154 4.24967e-12 Final line search alpha, max atom move = 1 4.24967e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30633 | 0.30633 | 0.30633 | 0.0 | 85.81 Neigh | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.31 Comm | 0.01189 | 0.01189 | 0.01189 | 0.0 | 3.33 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.0371 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 41426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41426 -389.4346 -389.4346 9.9983773 1.5123421 9.8101856 18.672604 -389.4346 0 41500 -389.4346 -389.4346 0.039698284 0.053589543 0.063389936 0.0021153715 -389.4346 0 41600 -389.4346 -389.4346 0.0044394782 -0.006786879 -0.047842084 0.067947398 -389.4346 0 41700 -389.4346 -389.4346 0.0018226947 0.0021202993 0.001864112 0.0014836728 -389.4346 0 41800 -389.4346 -389.4346 1.4351201e-05 1.4676407e-05 1.4888698e-05 1.3488498e-05 -389.4346 0 41900 -389.4346 -389.4346 -1.5746922e-07 -2.0615106e-07 -1.3541063e-07 -1.3084596e-07 -389.4346 0 41939 -389.4346 -389.4346 -5.6620404e-09 -3.0543966e-09 -8.4483066e-09 -5.4834181e-09 -389.4346 0 Loop time of 0.270105 on 1 procs for 513 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 = -389.434599766 -389.434602827 -389.434602827 Force two-norm initial, final = 0.0252776 1.87374e-11 Force max component initial, final = 0.0221706 1.00311e-11 Final line search alpha, max atom move = 1 1.00311e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23091 | 0.23091 | 0.23091 | 0.0 | 85.49 Neigh | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.62 Comm | 0.009059 | 0.009059 | 0.009059 | 0.0 | 3.35 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.13 Other | | 0.02807 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 41939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41939 -389.43497 -389.43497 12.488247 6.7493536 10.415182 20.300206 -389.43497 0 42000 -389.43497 -389.43497 0.061403235 1.3161355 0.3925254 -1.5244512 -389.43497 0 42100 -389.43497 -389.43497 -0.04018732 -0.044136039 -0.037137667 -0.039288253 -389.43497 0 42115 -389.43497 -389.43497 -0.00079648918 0.012864492 -0.0048900676 -0.010363892 -389.43497 0 Loop time of 0.094507 on 1 procs for 176 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 = -389.434965547 -389.434969321 -389.434969321 Force two-norm initial, final = 0.0284525 2.63789e-05 Force max component initial, final = 0.0241035 1.52751e-05 Final line search alpha, max atom move = 1 1.52751e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079768 | 0.079768 | 0.079768 | 0.0 | 84.40 Neigh | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 1.81 Comm | 0.003212 | 0.003212 | 0.003212 | 0.0 | 3.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.12 Other | | 0.009682 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 42115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42115 -389.43546 -389.43546 14.288167 11.372282 10.250203 21.242016 -389.43546 0 42200 -389.43546 -389.43546 0.043906612 0.076317907 0.040152738 0.01524919 -389.43546 0 42300 -389.43546 -389.43546 0.0088991072 0.010311074 0.0082940491 0.0080921985 -389.43546 0 42328 -389.43546 -389.43546 0.0020573666 0.00029392463 0.0030738746 0.0028043007 -389.43546 0 Loop time of 0.112785 on 1 procs for 213 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 = -389.435459309 -389.435463607 -389.435463607 Force two-norm initial, final = 0.0313073 4.98406e-06 Force max component initial, final = 0.0252224 3.64997e-06 Final line search alpha, max atom move = 1 3.64997e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096076 | 0.096076 | 0.096076 | 0.0 | 85.18 Neigh | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.99 Comm | 0.0038035 | 0.0038035 | 0.0038035 | 0.0 | 3.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.13 Other | | 0.01163 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 42328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42328 -389.43606 -389.43606 15.644825 15.4904 9.532228 21.911846 -389.43606 0 42400 -389.43607 -389.43607 0.12722401 0.10320308 0.12964019 0.14882875 -389.43607 0 42500 -389.43607 -389.43607 0.0074255839 0.0036586532 0.023331694 -0.0047135955 -389.43607 0 42574 -389.43607 -389.43607 -0.0043464507 -0.0041661394 -0.0057175421 -0.0031556705 -389.43607 0 Loop time of 0.13096 on 1 procs for 246 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 = -389.436063949 -389.436068695 -389.436068695 Force two-norm initial, final = 0.0340356 9.21409e-06 Force max component initial, final = 0.0260184 6.78931e-06 Final line search alpha, max atom move = 1 6.78931e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11174 | 0.11174 | 0.11174 | 0.0 | 85.33 Neigh | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.86 Comm | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 3.36 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.14 Other | | 0.01349 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 42574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42574 -389.43677 -389.43677 17.533782 19.732615 8.9894419 23.879291 -389.43677 0 42600 -389.43677 -389.43677 -0.22218173 -0.051572972 0.036012582 -0.6509848 -389.43677 0 42700 -389.43677 -389.43677 -0.33218369 -0.78480571 -0.15240324 -0.05934213 -389.43677 0 42800 -389.43677 -389.43677 -0.38564141 -0.18388318 -0.38407868 -0.58896238 -389.43677 0 42900 -389.43677 -389.43677 -0.41185671 -0.069671289 -0.6813117 -0.48458715 -389.43677 0 43000 -389.43677 -389.43677 -0.00074858892 -0.0014290191 -0.0018050385 0.00098829081 -389.43677 0 43100 -389.43677 -389.43677 -0.0042327079 -0.0068226104 -0.0048050181 -0.0010704953 -389.43677 0 43200 -389.43677 -389.43677 -8.423403e-05 3.3739646e-06 -7.8327061e-05 -0.00017774899 -389.43677 0 43300 -389.43677 -389.43677 8.2927169e-08 1.1570687e-07 4.7866387e-08 8.5208249e-08 -389.43677 0 43400 -389.43677 -389.43677 2.9177071e-08 9.3971755e-08 2.1289868e-08 -2.7730409e-08 -389.43677 0 43495 -389.43677 -389.43677 1.2266162e-08 4.8934731e-09 2.8456144e-08 3.4488689e-09 -389.43677 0 Loop time of 0.48411 on 1 procs for 921 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 = -389.43676547 -389.436771325 -389.436771325 Force two-norm initial, final = 0.0385392 3.55466e-11 Force max component initial, final = 0.0283553 3.37915e-11 Final line search alpha, max atom move = 1 3.37915e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4151 | 0.4151 | 0.4151 | 0.0 | 85.75 Neigh | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.35 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.35 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.05034 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 43495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43495 -389.43755 -389.43755 19.512497 23.961239 8.4392884 26.136965 -389.43755 0 43500 -389.43756 -389.43756 -3.1930095 -1.4889014 -5.3089723 -2.7811547 -389.43756 0 43600 -389.43756 -389.43756 -0.079050817 -0.26805261 0.1611732 -0.13027305 -389.43756 0 43700 -389.43756 -389.43756 0.0011442248 0.013064982 0.00016214123 -0.009794449 -389.43756 0 43800 -389.43756 -389.43756 -0.014413869 -0.019220737 -0.012920138 -0.011100732 -389.43756 0 43900 -389.43756 -389.43756 0.002619289 -0.00065268355 0.0064071861 0.0021033645 -389.43756 0 44000 -389.43756 -389.43756 5.3250289e-06 9.3601269e-06 2.8230718e-06 3.7918879e-06 -389.43756 0 44100 -389.43756 -389.43756 -4.0855523e-08 -3.9575853e-08 -4.0527478e-08 -4.2463237e-08 -389.43756 0 44200 -389.43756 -389.43756 1.5104721e-09 1.4169668e-09 -2.4892247e-09 5.6036742e-09 -389.43756 0 44206 -389.43756 -389.43756 -1.9233577e-09 -1.8297384e-09 -1.9032017e-09 -2.0371329e-09 -389.43756 0 Loop time of 0.373806 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437552919 -389.437560057 -389.437560057 Force two-norm initial, final = 0.0435321 4.5375e-12 Force max component initial, final = 0.0310372 2.41906e-12 Final line search alpha, max atom move = 1 2.41906e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32012 | 0.32012 | 0.32012 | 0.0 | 85.64 Neigh | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.44 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 3.37 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.14 Other | | 0.03885 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 44206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44206 -389.43842 -389.43842 21.459576 28.092767 7.794669 28.491293 -389.43842 0 44300 -389.43842 -389.43842 0.31536864 0.4228566 0.25583552 0.26741379 -389.43842 0 44400 -389.43842 -389.43842 0.0018262819 0.0040367008 0.0031919015 -0.0017497566 -389.43842 0 44500 -389.43842 -389.43842 0.0034046625 0.0032413924 0.0061617913 0.00081080392 -389.43842 0 44600 -389.43842 -389.43842 2.7903603e-05 2.5718272e-05 2.4114089e-05 3.3878448e-05 -389.43842 0 44700 -389.43842 -389.43842 -1.6378126e-07 -4.2325212e-07 -2.0798067e-07 1.39889e-07 -389.43842 0 44800 -389.43842 -389.43842 -1.7713449e-08 -1.8767771e-08 -1.6737579e-08 -1.7634996e-08 -389.43842 0 44897 -389.43842 -389.43842 2.0766064e-09 -8.4601438e-10 2.6709497e-09 4.404884e-09 -389.43842 0 Loop time of 0.363525 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438415927 -389.438424493 -389.438424493 Force two-norm initial, final = 0.0486668 1.22821e-11 Force max component initial, final = 0.0338341 5.23091e-12 Final line search alpha, max atom move = 1 5.23091e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31156 | 0.31156 | 0.31156 | 0.0 | 85.71 Neigh | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.46 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 3.33 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.13 Other | | 0.03762 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 44897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44897 -389.43934 -389.43934 23.362799 32.153305 7.1505744 30.784518 -389.43934 0 44900 -389.43935 -389.43935 4.0617978 4.1663227 4.2007865 3.8182842 -389.43935 0 45000 -389.43935 -389.43935 -0.045327239 -0.53924674 0.042187571 0.36107745 -389.43935 0 45100 -389.43935 -389.43935 0.19759134 0.23198202 0.20980634 0.15098567 -389.43935 0 45200 -389.43935 -389.43935 0.16033121 0.093040035 0.21756782 0.17038577 -389.43935 0 45300 -389.43935 -389.43935 5.738436e-05 0.00011766799 4.6461584e-05 8.0235014e-06 -389.43935 0 45400 -389.43935 -389.43935 4.3088445e-07 -2.493593e-06 4.2415381e-06 -4.5529167e-07 -389.43935 0 45500 -389.43935 -389.43935 -5.6925566e-08 1.8444468e-07 6.0452905e-07 -9.5975043e-07 -389.43935 0 45576 -389.43935 -389.43935 8.9626739e-10 1.35433e-09 7.956352e-10 5.3883695e-10 -389.43935 0 Loop time of 0.356409 on 1 procs for 679 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 = -389.439344688 -389.439354811 -389.439354811 Force two-norm initial, final = 0.0538096 7.43973e-12 Force max component initial, final = 0.0381842 1.69398e-12 Final line search alpha, max atom move = 1 1.69398e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30577 | 0.30577 | 0.30577 | 0.0 | 85.79 Neigh | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.32 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 3.35 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.14 Other | | 0.037 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 45576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45576 -389.44033 -389.44033 25.019862 35.524333 6.4755214 33.059733 -389.44033 0 45600 -389.44034 -389.44034 5.2254709 7.1782565 3.1523574 5.3457989 -389.44034 0 45700 -389.44034 -389.44034 0.14263917 0.45798151 0.22913612 -0.25920013 -389.44034 0 45800 -389.44034 -389.44034 0.60035997 0.6537664 0.90254471 0.2447688 -389.44034 0 45900 -389.44034 -389.44034 0.058222458 -0.047635184 0.12325113 0.099051432 -389.44034 0 46000 -389.44034 -389.44034 0.0040767442 0.0026619468 0.0064475025 0.0031207833 -389.44034 0 46100 -389.44034 -389.44034 0.0001722729 0.00049051733 2.1698041e-05 4.60333e-06 -389.44034 0 46200 -389.44034 -389.44034 2.2887494e-08 1.3319842e-08 4.8729685e-08 6.6129543e-09 -389.44034 0 46300 -389.44034 -389.44034 -1.6990194e-09 -3.2629846e-09 1.112025e-09 -2.9460985e-09 -389.44034 0 46394 -389.44034 -389.44034 -3.4260065e-10 6.4667387e-10 -4.3373858e-09 2.66291e-09 -389.44034 0 Loop time of 0.430534 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 = -389.440330197 -389.440342045 -389.440342045 Force two-norm initial, final = 0.0584225 6.64124e-12 Force max component initial, final = 0.0421893 5.15152e-12 Final line search alpha, max atom move = 1 5.15152e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36896 | 0.36896 | 0.36896 | 0.0 | 85.70 Neigh | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.38 Comm | 0.014337 | 0.014337 | 0.014337 | 0.0 | 3.33 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.14 Other | | 0.0449 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 46394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46394 -389.44137 -389.44137 25.638921 36.400333 5.6279311 34.888498 -389.44137 0 46400 -389.44138 -389.44138 -1.8807257 -0.36546446 -5.5684245 0.29171192 -389.44138 0 46500 -389.44138 -389.44138 -2.133288 -1.0429961 -2.3186439 -3.038224 -389.44138 0 46600 -389.44138 -389.44138 0.007249266 -0.18830033 0.053311315 0.15673682 -389.44138 0 46700 -389.44138 -389.44138 -0.0068141335 -0.0068110041 -0.0039261658 -0.0097052307 -389.44138 0 46800 -389.44138 -389.44138 1.0659817e-05 5.8495203e-05 -3.3182336e-05 6.6665828e-06 -389.44138 0 46900 -389.44138 -389.44138 -1.2444431e-07 -1.7640868e-07 -8.235727e-08 -1.1456698e-07 -389.44138 0 46923 -389.44138 -389.44138 -2.7091271e-08 -2.401401e-08 -2.9360828e-08 -2.7898976e-08 -389.44138 0 Loop time of 0.284083 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441371095 -389.441384353 -389.441384353 Force two-norm initial, final = 0.0605423 5.7528e-11 Force max component initial, final = 0.0432317 3.48736e-11 Final line search alpha, max atom move = 1 3.48736e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23863 | 0.23863 | 0.23863 | 0.0 | 84.00 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 2.23 Comm | 0.0097723 | 0.0097723 | 0.0097723 | 0.0 | 3.44 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.13 Other | | 0.02891 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 46923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46923 -389.44247 -389.44247 26.023401 36.655666 4.7634384 36.651098 -389.44247 0 47000 -389.44249 -389.44249 -2.2508627 -2.2841174 -2.8157414 -1.6527292 -389.44249 0 47100 -389.44249 -389.44249 -0.053988355 -0.042426758 -0.0847878 -0.034750505 -389.44249 0 47200 -389.44249 -389.44249 0.0054278886 0.035370477 -0.029936197 0.010849386 -389.44249 0 47300 -389.44249 -389.44249 0.00096895912 -0.0019280917 0.00190092 0.002934049 -389.44249 0 47400 -389.44249 -389.44249 0.0049471967 0.006939234 0.005296139 0.002606217 -389.44249 0 47500 -389.44249 -389.44249 -2.0211819e-06 5.3076089e-06 1.7899063e-05 -2.9270217e-05 -389.44249 0 47600 -389.44249 -389.44249 -6.7762717e-08 6.2892739e-08 -9.4259911e-08 -1.7192098e-07 -389.44249 0 47700 -389.44249 -389.44249 -1.4728724e-08 -1.8094451e-08 -4.9458462e-09 -2.1145876e-08 -389.44249 0 47800 -389.44249 -389.44249 3.4374758e-09 6.325258e-10 2.2841668e-09 7.3957348e-09 -389.44249 0 47832 -389.44249 -389.44249 2.633527e-09 1.6548087e-10 1.5166984e-09 6.2184016e-09 -389.44249 0 Loop time of 0.476513 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442473193 -389.442487872 -389.442487872 Force two-norm initial, final = 0.0621221 7.67946e-12 Force max component initial, final = 0.043537 7.38577e-12 Final line search alpha, max atom move = 1 7.38577e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 85.72 Neigh | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.35 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 3.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04966 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 47832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47832 -389.44364 -389.44364 26.460558 36.939447 3.9347046 38.507522 -389.44364 0 47900 -389.44366 -389.44366 0.51727994 0.47072811 0.86888958 0.21222215 -389.44366 0 48000 -389.44366 -389.44366 -0.019714727 0.045042154 -0.21780436 0.11361803 -389.44366 0 48100 -389.44366 -389.44366 -0.0022047812 0.002182016 -0.0068177243 -0.0019786354 -389.44366 0 48200 -389.44366 -389.44366 0.01108565 -0.0027594631 0.015433915 0.020582498 -389.44366 0 48300 -389.44366 -389.44366 9.210749e-06 1.4704722e-05 9.6525636e-06 3.2749617e-06 -389.44366 0 48309 -389.44366 -389.44366 -8.3920387e-06 -7.3936982e-06 -1.802119e-05 2.3877196e-07 -389.44366 0 Loop time of 0.253994 on 1 procs for 477 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 = -389.443643332 -389.443659616 -389.443659616 Force two-norm initial, final = 0.0638581 8.35361e-08 Force max component initial, final = 0.0457388 2.14071e-08 Final line search alpha, max atom move = 1 2.14071e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21637 | 0.21637 | 0.21637 | 0.0 | 85.19 Neigh | 0.0022759 | 0.0022759 | 0.0022759 | 0.0 | 0.90 Comm | 0.0086296 | 0.0086296 | 0.0086296 | 0.0 | 3.40 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.12 Other | | 0.02636 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 48309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48309 -389.44489 -389.44489 26.900551 37.26306 3.0958385 40.342754 -389.44489 0 48400 -389.44491 -389.44491 2.2182838 2.2217084 3.1417326 1.2914103 -389.44491 0 48500 -389.44491 -389.44491 -0.0028182043 0.0034926443 -0.0027973834 -0.0091498739 -389.44491 0 48600 -389.44491 -389.44491 0.0080711275 0.0078069137 0.0023771293 0.014029339 -389.44491 0 48662 -389.44491 -389.44491 -1.0930737e-05 0.00044317103 -5.9634637e-05 -0.0004163286 -389.44491 0 Loop time of 0.189674 on 1 procs for 353 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 = -389.444889195 -389.444907525 -389.444907525 Force two-norm initial, final = 0.0656534 1.50009e-06 Force max component initial, final = 0.0479212 5.26437e-07 Final line search alpha, max atom move = 1 5.26437e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15902 | 0.15902 | 0.15902 | 0.0 | 83.84 Neigh | 0.0045452 | 0.0045452 | 0.0045452 | 0.0 | 2.40 Comm | 0.0065172 | 0.0065172 | 0.0065172 | 0.0 | 3.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.14 Other | | 0.0193 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 48662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48662 -389.44622 -389.44622 26.551319 36.603136 2.064657 40.986163 -389.44622 0 48700 -389.44623 -389.44623 2.6682585 2.7683152 1.8638154 3.372645 -389.44623 0 48800 -389.44624 -389.44624 -0.0052811447 -0.72517874 0.21222464 0.49711067 -389.44624 0 48900 -389.44624 -389.44624 -0.0057300218 -0.042300644 -0.025645406 0.050755984 -389.44624 0 49000 -389.44624 -389.44624 0.010747108 0.065197688 0.038527469 -0.071483834 -389.44624 0 49100 -389.44624 -389.44624 -3.9932277e-05 0.00023733671 -6.6504354e-05 -0.00029062919 -389.44624 0 49200 -389.44624 -389.44624 -2.9437509e-05 -1.5883847e-05 -4.3384141e-05 -2.9044539e-05 -389.44624 0 49300 -389.44624 -389.44624 -1.519037e-09 1.6147489e-08 -4.7649379e-09 -1.5939662e-08 -389.44624 0 49400 -389.44624 -389.44624 -1.2187654e-09 -2.7840319e-09 7.214063e-10 -1.5936707e-09 -389.44624 0 49402 -389.44624 -389.44624 -1.2229971e-08 -1.1313758e-09 -2.9385026e-08 -6.1735113e-09 -389.44624 0 Loop time of 0.39059 on 1 procs for 740 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 = -389.446218593 -389.446238548 -389.446238548 Force two-norm initial, final = 0.0656318 3.66297e-11 Force max component initial, final = 0.0486882 3.49103e-11 Final line search alpha, max atom move = 1 3.49103e-11 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33295 | 0.33295 | 0.33295 | 0.0 | 85.24 Neigh | 0.0034034 | 0.0034034 | 0.0034034 | 0.0 | 0.87 Comm | 0.013217 | 0.013217 | 0.013217 | 0.0 | 3.38 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.14 Other | | 0.04041 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 49402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49402 -389.44763 -389.44763 25.343822 34.253398 1.1193751 40.658691 -389.44763 0 49500 -389.44764 -389.44764 1.6061169 3.0849045 0.51914425 1.2143019 -389.44764 0 49600 -389.44764 -389.44764 0.92667614 1.8819923 0.48635262 0.41168345 -389.44764 0 49700 -389.44764 -389.44764 1.2819521 1.1678249 0.48221562 2.1958157 -389.44764 0 49800 -389.44765 -389.44765 0.051695025 -0.10522062 0.02972818 0.23057752 -389.44765 0 49900 -389.44765 -389.44765 -0.012666227 -0.012448145 -0.010368535 -0.015182001 -389.44765 0 50000 -389.44765 -389.44765 0.00039019575 0.00041014574 0.00038533619 0.00037510532 -389.44765 0 50100 -389.44765 -389.44765 -4.0877808e-06 -6.2328526e-06 -3.9923627e-06 -2.0381271e-06 -389.44765 0 50115 -389.44765 -389.44765 4.2402511e-09 2.2393844e-08 -2.3659907e-08 1.3986817e-08 -389.44765 0 Loop time of 0.378982 on 1 procs for 713 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 = -389.447625661 -389.447646441 -389.447646441 Force two-norm initial, final = 0.063456 6.11612e-10 Force max component initial, final = 0.0483021 1.38961e-10 Final line search alpha, max atom move = 1 1.38961e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32277 | 0.32277 | 0.32277 | 0.0 | 85.17 Neigh | 0.0033796 | 0.0033796 | 0.0033796 | 0.0 | 0.89 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 3.40 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.14 Other | | 0.03935 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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 : 50115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50115 -389.4491 -389.4491 24.209066 31.854172 0.29126139 40.481766 -389.4491 0 50200 -389.44912 -389.44912 -0.2618785 -1.6881395 1.49271 -0.59020594 -389.44912 0 50300 -389.44912 -389.44912 -0.44913408 -0.58417849 0.085758445 -0.84898219 -389.44912 0 50400 -389.44912 -389.44912 -0.39119777 -0.38083133 -0.31014029 -0.48262169 -389.44912 0 50500 -389.44912 -389.44912 0.097069288 0.13953578 -0.020588337 0.17226042 -389.44912 0 50600 -389.44912 -389.44912 0.092507397 0.12591119 0.065644195 0.085966802 -389.44912 0 50700 -389.44912 -389.44912 0.0453342 0.065261227 0.052459348 0.018282026 -389.44912 0 50800 -389.44912 -389.44912 0.0036457212 0.0028438833 0.0046925985 0.0034006818 -389.44912 0 50808 -389.44912 -389.44912 0.023987445 0.02522889 0.021518906 0.02521454 -389.44912 0 Loop time of 0.371528 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449098639 -389.449121025 -389.449121025 Force two-norm initial, final = 0.0614632 5.09653e-05 Force max component initial, final = 0.0480949 2.99752e-05 Final line search alpha, max atom move = 1 2.99752e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31298 | 0.31298 | 0.31298 | 0.0 | 84.24 Neigh | 0.0074499 | 0.0074499 | 0.0074499 | 0.0 | 2.01 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 3.41 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03786 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14332 ave 14332 max 14332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14332 Ave neighs/atom = 123.552 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 : 50808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50808 -389.45063 -389.45063 23.219575 29.506806 -0.3893149 40.541233 -389.45063 0 50900 -389.45065 -389.45065 -0.067545276 -0.10369783 -0.022330434 -0.076607565 -389.45065 0 51000 -389.45065 -389.45065 0.36077514 0.39148767 0.27748307 0.41335469 -389.45065 0 51100 -389.45065 -389.45065 -0.32117451 -0.33234034 -0.33970415 -0.29147904 -389.45065 0 51200 -389.45065 -389.45065 -0.000268798 2.2902126e-05 -0.00021822879 -0.00061106734 -389.45065 0 51300 -389.45065 -389.45065 -1.3300609e-06 -1.2473639e-05 -8.4433636e-06 1.692682e-05 -389.45065 0 51400 -389.45065 -389.45065 -2.6674652e-09 1.8853432e-08 -5.6584607e-08 2.9728779e-08 -389.45065 0 51500 -389.45065 -389.45065 -4.5924585e-09 6.0955103e-09 3.7069605e-09 -2.3579846e-08 -389.45065 0 51600 -389.45065 -389.45065 -4.3492837e-09 -1.9730094e-09 -1.6363907e-10 -1.0911203e-08 -389.45065 0 51620 -389.45065 -389.45065 -4.9647011e-09 2.8421252e-09 -1.1267784e-08 -6.4684444e-09 -389.45065 0 Loop time of 0.428023 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450629643 -389.45065486 -389.45065486 Force two-norm initial, final = 0.059825 1.64496e-11 Force max component initial, final = 0.0481689 1.33893e-11 Final line search alpha, max atom move = 1 1.33893e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36471 | 0.36471 | 0.36471 | 0.0 | 85.21 Neigh | 0.0039344 | 0.0039344 | 0.0039344 | 0.0 | 0.92 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 3.38 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.15 Other | | 0.04422 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 51620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51620 -389.45221 -389.45221 23.059335 27.160849 -0.39295112 42.410107 -389.45221 0 51700 -389.45224 -389.45224 -0.095778007 -0.03267191 0.040317711 -0.29497982 -389.45224 0 51800 -389.45224 -389.45224 0.25879107 -0.010426121 0.48824106 0.29855827 -389.45224 0 51900 -389.45224 -389.45224 0.035865734 0.13795979 0.096123154 -0.12648574 -389.45224 0 52000 -389.45224 -389.45224 -0.011341868 -0.055524432 -0.026567425 0.048066254 -389.45224 0 52100 -389.45224 -389.45224 -3.6477138e-05 -0.00041025042 -0.0011067301 0.0014075491 -389.45224 0 52200 -389.45224 -389.45224 -3.3580334e-07 1.4992313e-05 -4.3150101e-06 -1.1684713e-05 -389.45224 0 52300 -389.45224 -389.45224 1.496483e-09 -1.8845675e-08 -7.4110191e-09 3.0746144e-08 -389.45224 0 52400 -389.45224 -389.45224 1.1500067e-08 1.7491365e-08 6.2538817e-10 1.6383447e-08 -389.45224 0 52428 -389.45224 -389.45224 1.1059926e-09 1.1360328e-09 1.4796766e-09 7.0226829e-10 -389.45224 0 Loop time of 0.429778 on 1 procs for 808 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 = -389.452212801 -389.452236235 -389.452236235 Force two-norm initial, final = 0.0600917 3.88911e-12 Force max component initial, final = 0.0503932 1.75838e-12 Final line search alpha, max atom move = 1 1.75838e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36437 | 0.36437 | 0.36437 | 0.0 | 84.78 Neigh | 0.0057497 | 0.0057497 | 0.0057497 | 0.0 | 1.34 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 3.39 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.14 Other | | 0.04439 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 52428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52428 -389.45383 -389.45383 24.16972 25.031633 0.60794546 46.869581 -389.45383 0 52500 -389.45385 -389.45385 4.9657478 5.8828809 4.6925318 4.3218307 -389.45385 0 52600 -389.45385 -389.45385 0.51494442 0.27215411 0.55809212 0.71458704 -389.45385 0 52700 -389.45385 -389.45385 -0.0064901266 -0.0016429703 -0.0098042907 -0.0080231187 -389.45385 0 52762 -389.45385 -389.45385 -0.00021133726 -0.00065566531 -0.00013786617 0.0001595197 -389.45385 0 Loop time of 0.178059 on 1 procs for 334 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 = -389.45382716 -389.453849091 -389.453849091 Force two-norm initial, final = 0.0634143 3.12123e-06 Force max component initial, final = 0.0556956 7.7917e-07 Final line search alpha, max atom move = 1 7.7917e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15056 | 0.15056 | 0.15056 | 0.0 | 84.56 Neigh | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 1.62 Comm | 0.0060027 | 0.0060027 | 0.0060027 | 0.0 | 3.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.13 Other | | 0.01834 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 52762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52762 -389.45546 -389.45546 25.143653 23.148286 1.5325829 50.75009 -389.45546 0 52800 -389.45548 -389.45548 0.98438652 1.2520421 0.92407532 0.77704213 -389.45548 0 52900 -389.45548 -389.45548 0.32024208 0.22609846 0.18566269 0.54896509 -389.45548 0 53000 -389.45548 -389.45548 -0.098267908 -0.16163918 -0.13431147 0.0011469261 -389.45548 0 53100 -389.45548 -389.45548 0.0066090557 -0.032009349 0.016432108 0.035404409 -389.45548 0 53200 -389.45548 -389.45548 4.1404195e-05 0.0020341469 0.0037176627 -0.005627597 -389.45548 0 53300 -389.45548 -389.45548 8.43825e-05 0.0001728779 8.0759678e-05 -4.9007772e-07 -389.45548 0 53400 -389.45548 -389.45548 1.3948066e-08 3.9622897e-08 4.7553899e-09 -2.5340897e-09 -389.45548 0 53500 -389.45548 -389.45548 -2.7267353e-09 -1.8814383e-09 -6.2818295e-09 -1.6937994e-11 -389.45548 0 53547 -389.45548 -389.45548 2.1014487e-08 1.7278445e-08 2.0124193e-08 2.5640824e-08 -389.45548 0 Loop time of 0.416855 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455459668 -389.455480953 -389.455480953 Force two-norm initial, final = 0.0665999 4.52436e-11 Force max component initial, final = 0.0603102 3.04702e-11 Final line search alpha, max atom move = 1 3.04702e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35356 | 0.35356 | 0.35356 | 0.0 | 84.82 Neigh | 0.0056307 | 0.0056307 | 0.0056307 | 0.0 | 1.35 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.38 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.14 Other | | 0.04289 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 53547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53547 -389.4571 -389.4571 25.990587 21.356021 2.3562749 54.259465 -389.4571 0 53600 -389.45712 -389.45712 1.3340377 1.7632189 2.4892796 -0.25038539 -389.45712 0 53700 -389.45712 -389.45712 -0.11211378 -0.05644654 -0.30461948 0.024724693 -389.45712 0 53800 -389.45712 -389.45712 -0.081322004 -0.09015727 -0.077888331 -0.075920412 -389.45712 0 53900 -389.45712 -389.45712 0.00080312909 0.065463125 -0.022726031 -0.040327706 -389.45712 0 53959 -389.45712 -389.45712 -0.00091504063 -0.010618685 -0.0010513343 0.0089248973 -389.45712 0 Loop time of 0.224832 on 1 procs for 412 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457100413 -389.457121377 -389.457121377 Force two-norm initial, final = 0.0696586 2.6621e-05 Force max component initial, final = 0.0644839 1.26201e-05 Final line search alpha, max atom move = 1 1.26201e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18852 | 0.18852 | 0.18852 | 0.0 | 83.85 Neigh | 0.0051479 | 0.0051479 | 0.0051479 | 0.0 | 2.29 Comm | 0.0077019 | 0.0077019 | 0.0077019 | 0.0 | 3.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.13 Other | | 0.02311 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 53959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53959 -389.45874 -389.45874 26.827173 19.711195 3.12282 57.647504 -389.45874 0 54000 -389.45878 -389.45878 -1.3880933 -1.8017575 -2.0368939 -0.32562854 -389.45878 0 54100 -389.45879 -389.45879 0.15378492 0.15638402 0.12532912 0.17964164 -389.45879 0 54200 -389.45879 -389.45879 -0.051004011 0.054294988 -0.15025622 -0.057050804 -389.45879 0 54300 -389.45879 -389.45879 -0.0049671323 -0.0048363067 -0.0049903074 -0.0050747827 -389.45879 0 54400 -389.45879 -389.45879 -1.1104349e-05 -1.1503019e-05 -1.1288317e-05 -1.0521712e-05 -389.45879 0 54500 -389.45879 -389.45879 -1.3554629e-08 -1.2257437e-08 -2.5997919e-08 -2.4085311e-09 -389.45879 0 54592 -389.45879 -389.45879 -1.8391814e-09 -2.4031398e-09 -8.6471827e-10 -2.2496861e-09 -389.45879 0 Loop time of 0.33604 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 = -389.458739716 -389.458785181 -389.458785181 Force two-norm initial, final = 0.0728222 5.06966e-12 Force max component initial, final = 0.0685136 2.85635e-12 Final line search alpha, max atom move = 1 2.85635e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.283 | 0.283 | 0.283 | 0.0 | 84.22 Neigh | 0.0063217 | 0.0063217 | 0.0063217 | 0.0 | 1.88 Comm | 0.011556 | 0.011556 | 0.011556 | 0.0 | 3.44 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.13 Other | | 0.03465 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 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 : 54592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54592 -389.46042 -389.46042 27.799701 18.352399 3.8958329 61.150871 -389.46042 0 54600 -389.46043 -389.46043 -2.7371874 -2.3720294 -2.4447891 -3.3947436 -389.46043 0 54700 -389.46044 -389.46044 -0.53383758 -0.69646971 -0.26016636 -0.64487665 -389.46044 0 54800 -389.46044 -389.46044 -0.33869104 -0.0582067 -0.75336305 -0.20450337 -389.46044 0 54900 -389.46044 -389.46044 -0.47859369 -0.30501717 -0.29423253 -0.83653138 -389.46044 0 55000 -389.46044 -389.46044 -0.10968273 -0.11274346 -0.12701057 -0.089294169 -389.46044 0 55100 -389.46044 -389.46044 -0.00039980789 0.0003827787 -0.00031750523 -0.0012646971 -389.46044 0 55200 -389.46044 -389.46044 -1.7257292e-05 -0.00012770715 7.1377939e-05 4.5573366e-06 -389.46044 0 55300 -389.46044 -389.46044 -4.0957713e-06 9.4927226e-07 -4.2415739e-06 -8.9950122e-06 -389.46044 0 55400 -389.46044 -389.46044 -6.0582346e-08 -6.3157425e-08 5.8489635e-08 -1.7707925e-07 -389.46044 0 55500 -389.46044 -389.46044 -3.5539593e-09 -4.3038832e-09 -5.0800023e-09 -1.2779924e-09 -389.46044 0 55600 -389.46044 -389.46044 -6.5155791e-10 -8.9538449e-10 3.4517078e-10 -1.40446e-09 -389.46044 0 55687 -389.46044 -389.46044 4.3464501e-11 8.8989414e-10 -3.4708554e-10 -4.124151e-10 -389.46044 0 Loop time of 0.574786 on 1 procs for 1095 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 = -389.460417281 -389.460440315 -389.460440315 Force two-norm initial, final = 0.0763646 1.48042e-12 Force max component initial, final = 0.0726829 1.05776e-12 Final line search alpha, max atom move = 1 1.05776e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49034 | 0.49034 | 0.49034 | 0.0 | 85.31 Neigh | 0.0040324 | 0.0040324 | 0.0040324 | 0.0 | 0.70 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 3.39 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.06002 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 55687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55687 -389.46205 -389.46205 28.37527 17.243884 4.2038899 63.678037 -389.46205 0 55700 -389.46207 -389.46207 19.337335 22.406186 22.542655 13.063164 -389.46207 0 55800 -389.46208 -389.46208 -0.014567693 -0.086194727 0.025634393 0.016857256 -389.46208 0 55900 -389.46208 -389.46208 -0.088940085 -0.10322502 -0.14319399 -0.020401242 -389.46208 0 56000 -389.46208 -389.46208 -1.9765575e-05 4.0615954e-05 -2.9775638e-05 -7.0137042e-05 -389.46208 0 56100 -389.46208 -389.46208 4.4755397e-06 4.4673789e-06 4.7905915e-06 4.1686488e-06 -389.46208 0 56200 -389.46208 -389.46208 4.7832071e-09 5.1204164e-09 5.2686894e-09 3.9605154e-09 -389.46208 0 56220 -389.46208 -389.46208 5.9489338e-09 6.7340764e-09 5.428716e-09 5.6840091e-09 -389.46208 0 Loop time of 0.287305 on 1 procs for 533 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 = -389.462054912 -389.462080252 -389.462080252 Force two-norm initial, final = 0.078927 1.55437e-11 Force max component initial, final = 0.0756901 8.00474e-12 Final line search alpha, max atom move = 1 8.00474e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23949 | 0.23949 | 0.23949 | 0.0 | 83.36 Neigh | 0.0075984 | 0.0075984 | 0.0075984 | 0.0 | 2.64 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.13 Other | | 0.02973 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 56220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56220 -389.46367 -389.46367 29.096223 16.17292 4.6517845 66.463965 -389.46367 0 56300 -389.4637 -389.4637 0.79159795 -0.54267243 -0.50692861 3.4243949 -389.4637 0 56400 -389.4637 -389.4637 -0.010426888 -0.017103415 -0.034983192 0.020805942 -389.4637 0 56500 -389.4637 -389.4637 -0.033082551 0.0014335682 -0.075701034 -0.024980187 -389.4637 0 56600 -389.4637 -389.4637 0.0056466483 0.018055874 -0.005667323 0.0045513939 -389.4637 0 56700 -389.4637 -389.4637 0.00026712337 0.00024723354 0.00023564444 0.00031849213 -389.4637 0 56800 -389.4637 -389.4637 7.6663481e-06 -0.0001032034 9.2673323e-05 3.3529119e-05 -389.4637 0 56900 -389.4637 -389.4637 1.5035101e-08 9.9023023e-09 -3.3970997e-08 6.9173997e-08 -389.4637 0 57000 -389.4637 -389.4637 2.6049138e-08 1.6782793e-08 3.2969665e-08 2.8394956e-08 -389.4637 0 57080 -389.4637 -389.4637 -9.4247167e-09 -7.7126245e-09 -9.0197057e-09 -1.154182e-08 -389.4637 0 Loop time of 0.455135 on 1 procs for 860 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 = -389.463670342 -389.463698444 -389.463698444 Force two-norm initial, final = 0.0818652 1.99939e-11 Force max component initial, final = 0.0790054 1.37193e-11 Final line search alpha, max atom move = 1 1.37193e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 84.63 Neigh | 0.0058439 | 0.0058439 | 0.0058439 | 0.0 | 1.28 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.44 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.14 Other | | 0.04774 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57080 -389.46526 -389.46526 29.899177 15.130682 5.2272773 69.339572 -389.46526 0 57100 -389.46528 -389.46528 2.83085 2.4605011 3.3364652 2.6955837 -389.46528 0 57200 -389.46529 -389.46529 -0.061714041 -0.06498325 -0.092847507 -0.027311366 -389.46529 0 57300 -389.46529 -389.46529 0.0073314108 0.0080206122 -0.012435753 0.026409374 -389.46529 0 57400 -389.46529 -389.46529 0.00041192352 0.00044479095 0.00043070276 0.00036027685 -389.46529 0 57500 -389.46529 -389.46529 1.0027224e-08 8.4006031e-08 -6.2211779e-07 5.6819343e-07 -389.46529 0 57600 -389.46529 -389.46529 -1.4632774e-08 -4.9184995e-09 -2.0830196e-08 -1.8149627e-08 -389.46529 0 57700 -389.46529 -389.46529 -7.1980477e-09 -9.1951375e-09 -6.4844169e-09 -5.9145886e-09 -389.46529 0 57711 -389.46529 -389.46529 1.0931724e-10 -5.630693e-10 6.3699224e-10 2.5402878e-10 -389.46529 0 Loop time of 0.336384 on 1 procs for 631 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 = -389.46525901 -389.465290111 -389.465290111 Force two-norm initial, final = 0.084978 1.43212e-12 Force max component initial, final = 0.0824278 7.57294e-13 Final line search alpha, max atom move = 1 7.57294e-13 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28358 | 0.28358 | 0.28358 | 0.0 | 84.30 Neigh | 0.0053811 | 0.0053811 | 0.0053811 | 0.0 | 1.60 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 3.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.13 Other | | 0.03527 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57711 -389.46682 -389.46682 30.985623 14.231764 5.9775748 72.747531 -389.46682 0 57800 -389.46685 -389.46685 -0.24705652 -0.55506789 -1.2435677 1.057466 -389.46685 0 57900 -389.46685 -389.46685 -0.47624189 -0.93680872 -0.061927866 -0.4299891 -389.46685 0 58000 -389.46685 -389.46685 -0.083457059 -0.079408139 -0.11001466 -0.060948375 -389.46685 0 58100 -389.46685 -389.46685 -0.0016135838 -0.0036047774 -0.0027608677 0.0015248937 -389.46685 0 58200 -389.46685 -389.46685 -0.00032398414 0.00094746588 -0.00080243777 -0.0011169805 -389.46685 0 58300 -389.46685 -389.46685 0.00013667543 0.00013764289 0.00015527762 0.00011710577 -389.46685 0 58400 -389.46685 -389.46685 -5.2219132e-06 -1.4284396e-05 -5.8650873e-06 4.4837438e-06 -389.46685 0 58500 -389.46685 -389.46685 -1.19713e-07 -5.6818581e-08 -1.3785756e-07 -1.6446285e-07 -389.46685 0 58600 -389.46685 -389.46685 1.287734e-09 1.7506004e-09 1.851088e-10 1.9274929e-09 -389.46685 0 58605 -389.46685 -389.46685 -5.1597112e-09 -6.1329837e-09 -6.4499875e-09 -2.8961624e-09 -389.46685 0 Loop time of 0.47224 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466816654 -389.466852016 -389.466852016 Force two-norm initial, final = 0.0888095 1.24928e-11 Force max component initial, final = 0.0864837 7.66859e-12 Final line search alpha, max atom move = 1 7.66859e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 84.77 Neigh | 0.0052364 | 0.0052364 | 0.0052364 | 0.0 | 1.11 Comm | 0.01627 | 0.01627 | 0.01627 | 0.0 | 3.45 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.14 Other | | 0.04967 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 58605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58605 -389.46835 -389.46835 32.14874 13.323197 6.8806764 76.242346 -389.46835 0 58700 -389.46839 -389.46839 -0.61414542 -0.64044732 -0.49152685 -0.71046209 -389.46839 0 58800 -389.46839 -389.46839 -0.059228279 0.20816047 0.078323646 -0.46416896 -389.46839 0 58900 -389.46839 -389.46839 -0.07709511 -0.11175286 -0.19309537 0.073562904 -389.46839 0 59000 -389.46839 -389.46839 -0.0011276605 -0.0016132006 -0.0033032042 0.0015334233 -389.46839 0 59100 -389.46839 -389.46839 -5.0854585e-06 -0.00017916867 0.00014064732 2.3264969e-05 -389.46839 0 59200 -389.46839 -389.46839 -1.3964235e-06 -1.0395432e-05 5.5083236e-06 6.9783755e-07 -389.46839 0 59300 -389.46839 -389.46839 4.811503e-07 5.1026752e-07 4.8522042e-07 4.4796294e-07 -389.46839 0 59400 -389.46839 -389.46839 1.3583964e-08 8.5171815e-08 -1.1094076e-08 -3.3325848e-08 -389.46839 0 59500 -389.46839 -389.46839 -3.8505625e-09 6.4056706e-09 -7.9475929e-11 -1.7877882e-08 -389.46839 0 59502 -389.46839 -389.46839 -1.2147368e-09 -2.0955502e-09 -1.2919712e-09 -2.5668893e-10 -389.46839 0 Loop time of 0.476285 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46834709 -389.468385706 -389.468385706 Force two-norm initial, final = 0.0927991 6.62992e-12 Force max component initial, final = 0.0906437 2.49155e-12 Final line search alpha, max atom move = 1 2.49155e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40368 | 0.40368 | 0.40368 | 0.0 | 84.76 Neigh | 0.0053291 | 0.0053291 | 0.0053291 | 0.0 | 1.12 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 3.44 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.13 Other | | 0.05017 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 59502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59502 -389.46984 -389.46984 33.218087 12.81564 7.8885048 78.950117 -389.46984 0 59600 -389.46988 -389.46988 -0.51037785 -0.19223132 0.23739738 -1.5762996 -389.46988 0 59700 -389.46988 -389.46988 0.0011036283 -0.24180519 -0.0090702201 0.25418629 -389.46988 0 59800 -389.46988 -389.46988 0.051087339 -0.0060726593 0.056812429 0.10252225 -389.46988 0 59900 -389.46988 -389.46988 0.0012411879 -0.033562662 0.022188664 0.015097561 -389.46988 0 60000 -389.46988 -389.46988 0.00055124653 0.00056399876 0.00077159622 0.00031814459 -389.46988 0 60100 -389.46988 -389.46988 5.4156283e-05 5.8406799e-05 6.5444721e-05 3.8617329e-05 -389.46988 0 60200 -389.46988 -389.46988 9.5306497e-08 -2.6144381e-07 -7.731996e-07 1.3205629e-06 -389.46988 0 60300 -389.46988 -389.46988 1.1577024e-08 1.6769864e-08 1.0590524e-08 7.3706836e-09 -389.46988 0 60346 -389.46988 -389.46988 -4.3693891e-09 -1.3966446e-08 -1.8511749e-09 2.7094539e-09 -389.46988 0 Loop time of 0.449665 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469836056 -389.469884159 -389.469884159 Force two-norm initial, final = 0.0959923 2.99765e-11 Force max component initial, final = 0.0938687 1.6607e-11 Final line search alpha, max atom move = 1 1.6607e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37804 | 0.37804 | 0.37804 | 0.0 | 84.07 Neigh | 0.0083694 | 0.0083694 | 0.0083694 | 0.0 | 1.86 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 3.47 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.14 Other | | 0.04692 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 123.276 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 : 60346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60346 -389.47134 -389.47134 37.090101 15.017119 9.7554702 86.497714 -389.47134 0 60400 -389.47138 -389.47138 -0.49968616 -0.32770754 -0.74284067 -0.42851025 -389.47138 0 60500 -389.47138 -389.47138 -0.080819861 -0.042276382 -0.044689147 -0.15549405 -389.47138 0 60600 -389.47138 -389.47138 -0.13795451 -0.11358368 -0.07242809 -0.22785177 -389.47138 0 60700 -389.47138 -389.47138 -0.11513731 -0.21575481 -0.0066786202 -0.12297851 -389.47138 0 60800 -389.47138 -389.47138 0.036120815 0.084793042 0.010651458 0.012917945 -389.47138 0 60900 -389.47138 -389.47138 0.0013464314 0.0017927767 0.0011268747 0.0011196427 -389.47138 0 61000 -389.47138 -389.47138 2.9890223e-05 2.9009744e-05 3.5599142e-05 2.5061783e-05 -389.47138 0 61100 -389.47138 -389.47138 1.9383502e-08 4.3578436e-08 1.2556779e-08 2.0152915e-09 -389.47138 0 61200 -389.47138 -389.47138 2.2663155e-09 -4.0883624e-08 5.1430956e-08 -3.7483862e-09 -389.47138 0 61300 -389.47138 -389.47138 -1.7641776e-10 1.1766488e-09 -2.7624479e-10 -1.4296572e-09 -389.47138 0 61353 -389.47138 -389.47138 -7.090954e-11 7.4010583e-10 -1.3024002e-09 3.4956578e-10 -389.47138 0 Loop time of 0.53247 on 1 procs for 1007 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 = -389.471341898 -389.471382131 -389.471382131 Force two-norm initial, final = 0.10551 2.44205e-12 Force max component initial, final = 0.10285 1.54875e-12 Final line search alpha, max atom move = 1 1.54875e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45202 | 0.45202 | 0.45202 | 0.0 | 84.89 Neigh | 0.0053678 | 0.0053678 | 0.0053678 | 0.0 | 1.01 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 3.42 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.14 Other | | 0.05601 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61353 -389.47268 -389.47268 17.173412 4.0068047 6.7498669 40.763565 -389.47268 0 61400 -389.47269 -389.47269 0.50360602 0.79855767 1.2383532 -0.52609281 -389.47269 0 61500 -389.47269 -389.47269 0.015252301 0.013552698 0.014614921 0.017589285 -389.47269 0 61600 -389.47269 -389.47269 0.0014381589 -0.0017711031 0.00088826265 0.005197317 -389.47269 0 61700 -389.47269 -389.47269 5.8929158e-06 -5.9236619e-05 5.2164531e-05 2.4750836e-05 -389.47269 0 61729 -389.47269 -389.47269 -1.1027095e-07 2.776595e-06 1.353037e-06 -4.4604448e-06 -389.47269 0 Loop time of 0.198067 on 1 procs for 376 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 = -389.472682352 -389.47268923 -389.47268923 Force two-norm initial, final = 0.0495744 9.88404e-09 Force max component initial, final = 0.0484726 5.30391e-09 Final line search alpha, max atom move = 1 5.30391e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16767 | 0.16767 | 0.16767 | 0.0 | 84.65 Neigh | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 1.17 Comm | 0.0068772 | 0.0068772 | 0.0068772 | 0.0 | 3.47 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.14 Other | | 0.02088 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 61729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61729 -389.47365 -389.47365 -2.9682515 -7.0743087 3.3260857 -5.1565314 -389.47365 0 61800 -389.47365 -389.47365 0.015776269 0.012855957 0.016615409 0.017857442 -389.47365 0 61886 -389.47365 -389.47365 0.0025808173 0.0014192889 0.0028314063 0.0034917566 -389.47365 0 Loop time of 0.081753 on 1 procs for 157 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473651367 -389.473651697 -389.473651697 Force two-norm initial, final = 0.0112449 5.73524e-06 Force max component initial, final = 0.00841235 4.15219e-06 Final line search alpha, max atom move = 1 4.15219e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070134 | 0.070134 | 0.070134 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027714 | 0.0027714 | 0.0027714 | 0.0 | 3.39 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.13 Other | | 0.008731 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61886 -389.47423 -389.47423 -1.7008103 -6.0487703 3.951605 -3.0052657 -389.47423 0 61900 -389.47423 -389.47423 0.036049303 -0.24260809 0.16080127 0.18995472 -389.47423 0 62000 -389.47423 -389.47423 0.00015674094 -0.00020573475 4.4312681e-06 0.0006715263 -389.47423 0 62050 -389.47423 -389.47423 9.7555037e-05 0.00080120371 0.0011625988 -0.0016711374 -389.47423 0 Loop time of 0.0853271 on 1 procs for 164 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 = -389.474225285 -389.474225426 -389.474225426 Force two-norm initial, final = 0.00935036 2.76336e-06 Force max component initial, final = 0.00719282 1.98721e-06 Final line search alpha, max atom move = 1 1.98721e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073187 | 0.073187 | 0.073187 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 3.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.13 Other | | 0.009122 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62050 -389.47439 -389.47439 -0.46697451 -5.1684453 4.6059808 -0.83845897 -389.47439 0 62100 -389.47439 -389.47439 0.054329899 0.083087958 0.036772758 0.043128983 -389.47439 0 62169 -389.47439 -389.47439 -0.00032746149 0.00029518932 -0.00083173477 -0.00044583903 -389.47439 0 Loop time of 0.0630701 on 1 procs for 119 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 = -389.474387186 -389.474387235 -389.474387235 Force two-norm initial, final = 0.0082965 1.61129e-06 Force max component initial, final = 0.00614598 9.89037e-07 Final line search alpha, max atom move = 1 9.89037e-07 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054219 | 0.054219 | 0.054219 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020785 | 0.0020785 | 0.0020785 | 0.0 | 3.30 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.02 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.15 Other | | 0.006668 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62169 -389.47414 -389.47414 0.63748406 -3.2087753 3.8469924 1.274235 -389.47414 0 62200 -389.47414 -389.47414 0.0055958505 0.0071889518 0.0060483798 0.00355022 -389.47414 0 62300 -389.47414 -389.47414 0.00016290993 0.00017813651 0.00013372751 0.00017686576 -389.47414 0 62400 -389.47414 -389.47414 1.2747208e-07 -9.94026e-08 5.6030276e-07 -7.8483907e-08 -389.47414 0 62489 -389.47414 -389.47414 1.4602314e-08 1.6094341e-08 1.2216447e-08 1.5496153e-08 -389.47414 0 Loop time of 0.169153 on 1 procs for 320 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 = -389.474142001 -389.474142038 -389.474142038 Force two-norm initial, final = 0.00615647 3.04173e-11 Force max component initial, final = 0.00457459 1.91384e-11 Final line search alpha, max atom move = 1 1.91384e-11 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14538 | 0.14538 | 0.14538 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057092 | 0.0057092 | 0.0057092 | 0.0 | 3.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.13 Other | | 0.01781 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14252 Ave neighs/atom = 122.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62489 -389.47343 -389.47343 1.6988518 -2.9250634 4.4607923 3.5608264 -389.47343 0 62500 -389.47343 -389.47343 1.5313852 1.7836986 1.8757626 0.93469458 -389.47343 0 62600 -389.47343 -389.47343 0.002272839 0.0024873138 0.0023482301 0.0019829731 -389.47343 0 62700 -389.47343 -389.47343 -2.6517435e-05 -2.6390544e-05 -2.6979455e-05 -2.6182306e-05 -389.47343 0 62800 -389.47343 -389.47343 1.1279832e-07 5.1383333e-08 1.0246977e-07 1.8454185e-07 -389.47343 0 62893 -389.47343 -389.47343 -1.2527532e-08 -1.1464041e-08 -1.2314886e-08 -1.3803669e-08 -389.47343 0 Loop time of 0.213679 on 1 procs for 404 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 = -389.473426776 -389.473426918 -389.473426918 Force two-norm initial, final = 0.00768478 2.63531e-11 Force max component initial, final = 0.00530448 1.64144e-11 Final line search alpha, max atom move = 1 1.64144e-11 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18368 | 0.18368 | 0.18368 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072057 | 0.0072057 | 0.0072057 | 0.0 | 3.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.16 Other | | 0.0224 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62893 -389.47227 -389.47227 2.4702214 -3.0653325 4.9949426 5.4810541 -389.47227 0 62900 -389.47227 -389.47227 0.026685891 0.20698455 -0.12157563 -0.0053512419 -389.47227 0 63000 -389.47227 -389.47227 0.27629813 0.026049929 0.24446406 0.5583804 -389.47227 0 63100 -389.47227 -389.47227 0.034369632 0.015404864 0.035697018 0.052007015 -389.47227 0 63200 -389.47227 -389.47227 0.033247349 0.056493291 0.054806469 -0.011557714 -389.47227 0 63300 -389.47227 -389.47227 3.4031779e-05 2.0939625e-05 5.9840227e-06 7.5171688e-05 -389.47227 0 63400 -389.47227 -389.47227 5.5695899e-06 2.7948695e-06 1.504777e-05 -1.1338696e-06 -389.47227 0 63500 -389.47227 -389.47227 7.3611673e-09 3.852085e-09 1.1773515e-08 6.4579023e-09 -389.47227 0 63555 -389.47227 -389.47227 -1.3277914e-08 1.0081504e-08 -4.9145102e-08 -7.7014333e-10 -389.47227 0 Loop time of 0.351393 on 1 procs for 662 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 = -389.472270286 -389.472270588 -389.472270588 Force two-norm initial, final = 0.00964674 6.00564e-11 Force max component initial, final = 0.00651773 5.84402e-11 Final line search alpha, max atom move = 1 5.84402e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30204 | 0.30204 | 0.30204 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 3.34 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.13 Other | | 0.03705 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63555 -389.47072 -389.47072 -7.9010813 -9.3057589 3.2725094 -17.669994 -389.47072 0 63600 -389.47072 -389.47072 -0.075411836 1.0109042 -0.0017189858 -1.2354207 -389.47072 0 63700 -389.47072 -389.47072 -0.12998254 -0.20648231 -0.028723491 -0.15474181 -389.47072 0 63800 -389.47072 -389.47072 -0.012511829 -0.022983879 -0.0026615994 -0.01189001 -389.47072 0 63900 -389.47072 -389.47072 -0.0029221034 -0.0026900298 -0.0027110082 -0.0033652723 -389.47072 0 64000 -389.47072 -389.47072 -3.6343198e-06 4.6307238e-06 -2.0619316e-05 5.0856324e-06 -389.47072 0 64100 -389.47072 -389.47072 -5.8823362e-07 -7.9510434e-07 -6.7960322e-07 -2.899933e-07 -389.47072 0 64200 -389.47072 -389.47072 -4.0203654e-08 -4.5136503e-08 -7.4277867e-08 -1.1965935e-09 -389.47072 0 64262 -389.47072 -389.47072 -2.2683612e-09 -2.1129843e-09 -2.122827e-09 -2.5692723e-09 -389.47072 0 Loop time of 0.375505 on 1 procs for 707 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47072193 -389.470724628 -389.470724628 Force two-norm initial, final = 0.0243724 6.01284e-12 Force max component initial, final = 0.0210121 3.05524e-12 Final line search alpha, max atom move = 1 3.05524e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32245 | 0.32245 | 0.32245 | 0.0 | 85.87 Neigh | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.16 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.35 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.13 Other | | 0.03929 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64262 -389.46886 -389.46886 -13.316539 -12.55387 2.5752748 -29.971021 -389.46886 0 64300 -389.46887 -389.46887 -0.074010643 0.10617237 -0.25453162 -0.07367268 -389.46887 0 64400 -389.46887 -389.46887 -0.021299077 -0.036010158 0.015572857 -0.04345993 -389.46887 0 64500 -389.46887 -389.46887 -0.017762039 -0.04897489 0.062356446 -0.066667674 -389.46887 0 64600 -389.46887 -389.46887 -0.0091284619 -0.011248306 0.027716583 -0.043853663 -389.46887 0 64700 -389.46887 -389.46887 2.9789695e-07 4.9101212e-05 -9.2231547e-05 4.4024026e-05 -389.46887 0 64800 -389.46887 -389.46887 -6.8200444e-05 -6.1958826e-05 -8.7233277e-05 -5.5409229e-05 -389.46887 0 64900 -389.46887 -389.46887 4.8546475e-09 3.5195195e-07 5.4923414e-07 -8.8662215e-07 -389.46887 0 65000 -389.46887 -389.46887 -9.9701111e-11 5.3696362e-09 -1.6413876e-09 -4.0273518e-09 -389.46887 0 65022 -389.46887 -389.46887 2.4626456e-10 6.727892e-10 -1.0605647e-09 1.1265692e-09 -389.46887 0 Loop time of 0.406198 on 1 procs for 760 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 = -389.468863831 -389.468873606 -389.468873606 Force two-norm initial, final = 0.0392402 3.25166e-12 Force max component initial, final = 0.0356394 1.33965e-12 Final line search alpha, max atom move = 1 1.33965e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34797 | 0.34797 | 0.34797 | 0.0 | 85.66 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.43 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 3.37 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.13 Other | | 0.04215 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 65022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65022 -389.46679 -389.46679 -17.757931 -15.110622 2.1367716 -40.299944 -389.46679 0 65100 -389.46681 -389.46681 -0.32588252 0.95886718 -1.0947498 -0.84176495 -389.46681 0 65200 -389.46681 -389.46681 0.0034075804 0.0032958416 0.0022641304 0.0046627691 -389.46681 0 65300 -389.46681 -389.46681 0.00013645799 0.00011956792 0.0024242586 -0.0021344526 -389.46681 0 65400 -389.46681 -389.46681 -6.0319e-06 -5.4051751e-05 4.6536339e-05 -1.0580289e-05 -389.46681 0 65500 -389.46681 -389.46681 2.9827013e-07 2.5537966e-07 3.4035898e-07 2.9907175e-07 -389.46681 0 65599 -389.46681 -389.46681 -2.0834837e-08 -1.9378422e-08 -2.4456127e-08 -1.8669962e-08 -389.46681 0 Loop time of 0.309586 on 1 procs for 577 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 = -389.466791857 -389.466807185 -389.466807185 Force two-norm initial, final = 0.051874 4.77747e-11 Force max component initial, final = 0.0479206 2.90792e-11 Final line search alpha, max atom move = 1 2.90792e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26457 | 0.26457 | 0.26457 | 0.0 | 85.46 Neigh | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.57 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 3.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.14 Other | | 0.03229 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 65599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65599 -389.46452 -389.46452 -13.089168 -12.550363 3.4294721 -30.146614 -389.46452 0 65600 -389.46452 -389.46452 7.8815528 8.2770639 17.009518 -1.6419233 -389.46452 0 65700 -389.46453 -389.46453 0.8195493 0.24849655 1.7857437 0.42440763 -389.46453 0 65800 -389.46453 -389.46453 0.029898771 0.023014119 0.03458321 0.032098985 -389.46453 0 65900 -389.46453 -389.46453 0.040190454 0.052076572 -0.020270417 0.088765206 -389.46453 0 66000 -389.46453 -389.46453 0.012118377 0.01766508 0.0040144079 0.014675643 -389.46453 0 66100 -389.46453 -389.46453 8.4497706e-07 3.109632e-06 1.0600667e-06 -1.6347675e-06 -389.46453 0 66200 -389.46453 -389.46453 3.0304404e-07 2.5687054e-07 3.4491187e-07 3.0734972e-07 -389.46453 0 66281 -389.46453 -389.46453 -1.1468057e-09 -9.6182992e-10 -1.4437216e-09 -1.0348654e-09 -389.46453 0 Loop time of 0.364725 on 1 procs for 682 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 = -389.464521596 -389.464530974 -389.464530974 Force two-norm initial, final = 0.0396031 3.15642e-12 Force max component initial, final = 0.0358463 1.71661e-12 Final line search alpha, max atom move = 1 1.71661e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3122 | 0.3122 | 0.3122 | 0.0 | 85.60 Neigh | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 0.48 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 3.38 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.14 Other | | 0.03784 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 66281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66281 -389.46206 -389.46206 -13.383533 -13.381997 3.5818983 -30.350501 -389.46206 0 66300 -389.46207 -389.46207 8.7769251 3.4513748 9.9236814 12.955719 -389.46207 0 66400 -389.46207 -389.46207 0.40690483 1.0618003 0.098980911 0.05993325 -389.46207 0 66500 -389.46207 -389.46207 0.055122896 0.053646452 0.087411425 0.024310811 -389.46207 0 66600 -389.46207 -389.46207 0.30152635 0.41203711 0.3494841 0.14305784 -389.46207 0 66700 -389.46207 -389.46207 0.00020956977 0.00014836279 -2.9962615e-05 0.00051030912 -389.46207 0 66800 -389.46207 -389.46207 6.747057e-06 1.7422153e-05 0.00022512331 -0.00022230429 -389.46207 0 66801 -389.46207 -389.46207 -3.8322139e-05 -4.1950604e-05 -3.6378248e-05 -3.6637563e-05 -389.46207 0 Loop time of 0.278227 on 1 procs for 520 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 = -389.462060085 -389.462069834 -389.462069834 Force two-norm initial, final = 0.0402601 8.94004e-08 Force max component initial, final = 0.0360879 4.98803e-08 Final line search alpha, max atom move = 1 4.98803e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23766 | 0.23766 | 0.23766 | 0.0 | 85.42 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.62 Comm | 0.0093989 | 0.0093989 | 0.0093989 | 0.0 | 3.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.14 Other | | 0.02897 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 66801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66801 -389.45943 -389.45943 -13.063017 -15.067996 3.7494854 -27.87054 -389.45943 0 66900 -389.45944 -389.45944 0.066123085 -0.062251306 -0.36738352 0.62800408 -389.45944 0 67000 -389.45944 -389.45944 0.00080655115 0.0032872362 -0.0045386063 0.0036710235 -389.45944 0 67100 -389.45944 -389.45944 0.00014184423 -0.00016506046 0.00049609397 9.449919e-05 -389.45944 0 67134 -389.45944 -389.45944 1.9636739e-05 2.8551569e-05 9.2649469e-06 2.10937e-05 -389.45944 0 Loop time of 0.178185 on 1 procs for 333 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 = -389.459434155 -389.459442721 -389.459442721 Force two-norm initial, final = 0.0385038 6.2267e-08 Force max component initial, final = 0.0331384 3.39479e-08 Final line search alpha, max atom move = 1 3.39479e-08 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15258 | 0.15258 | 0.15258 | 0.0 | 85.63 Neigh | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.33 Comm | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 3.40 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.13 Other | | 0.01869 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 67134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67134 -389.45666 -389.45666 -13.155356 -16.914702 3.7458381 -26.297202 -389.45666 0 67200 -389.45666 -389.45666 0.39586138 -2.9348157 2.9319691 1.1904307 -389.45666 0 67300 -389.45666 -389.45666 0.13490046 -0.039934635 0.27683003 0.16780597 -389.45666 0 67400 -389.45666 -389.45666 0.071390108 0.094396834 0.031760263 0.088013227 -389.45666 0 67500 -389.45666 -389.45666 -0.051685408 -0.082034211 -0.1645283 0.09150629 -389.45666 0 67600 -389.45666 -389.45666 2.4612401e-05 -0.001200736 0.00012875545 0.0011458177 -389.45666 0 67700 -389.45666 -389.45666 -0.0001537451 -0.00013226415 -0.00017689144 -0.00015207971 -389.45666 0 67800 -389.45666 -389.45666 -1.9935855e-07 6.822727e-07 -7.0175612e-07 -5.7859224e-07 -389.45666 0 67863 -389.45666 -389.45666 2.6851949e-09 1.1124368e-07 -2.1855072e-08 -8.1333019e-08 -389.45666 0 Loop time of 0.385571 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456655415 -389.456663363 -389.456663363 Force two-norm initial, final = 0.0379947 1.74284e-10 Force max component initial, final = 0.0312671 1.32267e-10 Final line search alpha, max atom move = 1 1.32267e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3319 | 0.3319 | 0.3319 | 0.0 | 86.08 Neigh | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.15 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 3.28 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.03982 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 67863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67863 -389.45374 -389.45374 -13.330632 -18.77057 3.6470206 -24.868345 -389.45374 0 67900 -389.45375 -389.45375 -0.20327762 -0.13273896 -0.2983196 -0.17877431 -389.45375 0 68000 -389.45375 -389.45375 0.001422672 0.0048993998 -0.00011721379 -0.00051417004 -389.45375 0 68100 -389.45375 -389.45375 0.015361771 0.016708105 0.017288886 0.012088321 -389.45375 0 68200 -389.45375 -389.45375 0.0070658782 0.0012067758 0.0092806422 0.010710217 -389.45375 0 68300 -389.45375 -389.45375 -2.1884717e-05 -2.3750089e-05 -2.5054786e-05 -1.6849276e-05 -389.45375 0 68400 -389.45375 -389.45375 7.1440393e-07 3.1047175e-06 1.2758751e-06 -2.2373809e-06 -389.45375 0 68485 -389.45375 -389.45375 -1.3887604e-08 -1.2438206e-08 -1.6131014e-08 -1.3093593e-08 -389.45375 0 Loop time of 0.328446 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 = -389.453740406 -389.453747814 -389.453747814 Force two-norm initial, final = 0.0378296 3.05174e-11 Force max component initial, final = 0.0295676 1.91784e-11 Final line search alpha, max atom move = 1 1.91784e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28249 | 0.28249 | 0.28249 | 0.0 | 86.01 Neigh | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.18 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 3.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.13 Other | | 0.03403 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68485 -389.45071 -389.45071 -13.527293 -20.572452 3.4676034 -23.477031 -389.45071 0 68500 -389.45071 -389.45071 0.92016597 0.15679886 0.48450392 2.1191951 -389.45071 0 68600 -389.45071 -389.45071 -1.2290588 0.25447306 -2.0198183 -1.9218312 -389.45071 0 68700 -389.45071 -389.45071 -0.10399787 -0.093472894 -0.20072484 -0.017795887 -389.45071 0 68800 -389.45071 -389.45071 -0.023406759 -0.014351561 -0.037032113 -0.018836604 -389.45071 0 68900 -389.45071 -389.45071 -0.010735359 -0.0013072959 -0.02140782 -0.0094909614 -389.45071 0 68912 -389.45071 -389.45071 -0.0035750734 -0.0034218955 -0.0041223575 -0.0031809672 -389.45071 0 Loop time of 0.226919 on 1 procs for 427 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 = -389.450705378 -389.45071229 -389.45071229 Force two-norm initial, final = 0.0378498 8.28419e-06 Force max component initial, final = 0.0279128 4.90103e-06 Final line search alpha, max atom move = 1 4.90103e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19499 | 0.19499 | 0.19499 | 0.0 | 85.93 Neigh | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.26 Comm | 0.0075221 | 0.0075221 | 0.0075221 | 0.0 | 3.31 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.14 Other | | 0.02344 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68912 -389.44757 -389.44757 -13.812272 -22.360119 3.1933529 -22.270051 -389.44757 0 69000 -389.44757 -389.44757 -0.0223675 -0.029290797 0.020254055 -0.058065758 -389.44757 0 69100 -389.44757 -389.44757 -0.0038403296 -0.0050507068 -0.0053466699 -0.001123612 -389.44757 0 69200 -389.44757 -389.44757 -0.0011251935 -0.00033046686 -0.0039113885 0.00086627466 -389.44757 0 69300 -389.44757 -389.44757 -8.9502903e-05 -0.00090395482 0.0005688067 6.6639415e-05 -389.44757 0 69400 -389.44757 -389.44757 -8.4754371e-09 -2.0843205e-08 -1.7286558e-08 1.2703452e-08 -389.44757 0 69500 -389.44757 -389.44757 -3.4177374e-10 1.2171239e-09 -1.1633879e-09 -1.0790573e-09 -389.44757 0 69600 -389.44757 -389.44757 5.5135956e-10 -4.6106216e-10 2.992456e-09 -8.7731511e-10 -389.44757 0 69612 -389.44757 -389.44757 1.7824219e-09 2.8637232e-09 2.7167896e-09 -2.3324721e-10 -389.44757 0 Loop time of 0.371752 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447567217 -389.447573726 -389.447573726 Force two-norm initial, final = 0.0381956 4.75961e-12 Force max component initial, final = 0.0265843 3.40473e-12 Final line search alpha, max atom move = 1 3.40473e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31889 | 0.31889 | 0.31889 | 0.0 | 85.78 Neigh | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.46 Comm | 0.012338 | 0.012338 | 0.012338 | 0.0 | 3.32 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.13 Other | | 0.03824 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 69612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69612 -389.44434 -389.44434 -14.14697 -24.111146 2.8482349 -21.177999 -389.44434 0 69700 -389.44435 -389.44435 0.72312519 0.70234102 0.79702983 0.67000473 -389.44435 0 69800 -389.44435 -389.44435 0.059948397 0.063341228 0.065576257 0.050927707 -389.44435 0 69900 -389.44435 -389.44435 0.0036105684 0.017006162 -0.0044273073 -0.0017471495 -389.44435 0 69934 -389.44435 -389.44435 -0.00021483817 0.0022618934 -0.001168351 -0.0017380569 -389.44435 0 Loop time of 0.170456 on 1 procs for 322 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 = -389.444343436 -389.444349608 -389.444349608 Force two-norm initial, final = 0.0387617 4.49247e-06 Force max component initial, final = 0.0286656 2.68916e-06 Final line search alpha, max atom move = 1 2.68916e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14638 | 0.14638 | 0.14638 | 0.0 | 85.88 Neigh | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.34 Comm | 0.0056825 | 0.0056825 | 0.0056825 | 0.0 | 3.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.15 Other | | 0.01752 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69934 -389.44105 -389.44105 -14.56069 -25.851181 2.3699747 -20.200864 -389.44105 0 70000 -389.44106 -389.44106 -0.014433044 0.0030882157 -0.016965046 -0.029422303 -389.44106 0 70100 -389.44106 -389.44106 -0.012086427 -0.020804154 -0.011474776 -0.0039803521 -389.44106 0 70200 -389.44106 -389.44106 -0.027618574 -0.046017875 -0.018824245 -0.018013602 -389.44106 0 70220 -389.44106 -389.44106 -0.0086896049 -0.00913124 -0.011579176 -0.0053583987 -389.44106 0 Loop time of 0.151563 on 1 procs for 286 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 = -389.441052201 -389.441058085 -389.441058085 Force two-norm initial, final = 0.0395394 1.93082e-05 Force max component initial, final = 0.0307337 1.37656e-05 Final line search alpha, max atom move = 1 1.37656e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13015 | 0.13015 | 0.13015 | 0.0 | 85.87 Neigh | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.38 Comm | 0.0049567 | 0.0049567 | 0.0049567 | 0.0 | 3.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.14 Other | | 0.01562 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70220 -389.43771 -389.43771 -15.4 -27.994818 1.6797356 -19.884916 -389.43771 0 70300 -389.43772 -389.43772 0.03585856 -0.062053089 0.033697321 0.13593145 -389.43772 0 70333 -389.43772 -389.43772 -0.030332614 -0.030822068 0.00080565884 -0.060981432 -389.43772 0 Loop time of 0.0598679 on 1 procs for 113 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 = -389.43771215 -389.437717943 -389.437717943 Force two-norm initial, final = 0.041277 0.000103578 Force max component initial, final = 0.0332815 7.24969e-05 Final line search alpha, max atom move = 1 7.24969e-05 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051594 | 0.051594 | 0.051594 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 3.26 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.13 Other | | 0.006232 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 70333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70333 -389.43434 -389.43434 -16.555718 -30.413678 0.91516819 -20.168645 -389.43434 0 70400 -389.43435 -389.43435 -0.2216 -0.22738328 -0.096562721 -0.340854 -389.43435 0 70500 -389.43435 -389.43435 -0.12745081 -0.19310959 -0.26047184 0.071229007 -389.43435 0 70600 -389.43435 -389.43435 -0.05429557 0.0649119 -0.09551246 -0.13228615 -389.43435 0 70700 -389.43435 -389.43435 -0.0086588269 -0.013532691 0.010967057 -0.023410847 -389.43435 0 70800 -389.43435 -389.43435 0.0016358194 0.0016674559 0.0015692597 0.0016707427 -389.43435 0 70892 -389.43435 -389.43435 8.9181831e-05 -0.0002918088 0.00010885973 0.00045049456 -389.43435 0 Loop time of 0.296088 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434339688 -389.434345507 -389.434345507 Force two-norm initial, final = 0.0437781 6.6947e-07 Force max component initial, final = 0.0361564 5.35552e-07 Final line search alpha, max atom move = 1 5.35552e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25522 | 0.25522 | 0.25522 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097299 | 0.0097299 | 0.0097299 | 0.0 | 3.29 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.14 Other | | 0.03067 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14282 Ave neighs/atom = 123.121 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 : 70892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70892 -389.43095 -389.43095 -17.785589 -32.837496 0.042132279 -20.561403 -389.43095 0 70900 -389.43095 -389.43095 -0.79344472 -4.2557702 3.7234575 -1.8480215 -389.43095 0 71000 -389.43096 -389.43096 0.010330423 0.00092763557 0.091343225 -0.061279592 -389.43096 0 71100 -389.43096 -389.43096 -7.1365533e-06 -3.302279e-05 7.0311972e-05 -5.8698843e-05 -389.43096 0 71200 -389.43096 -389.43096 -6.0899089e-05 -5.5335823e-05 -7.2578146e-05 -5.47833e-05 -389.43096 0 71300 -389.43096 -389.43096 -2.4252058e-06 -2.9603187e-06 -3.8987261e-06 -4.1657259e-07 -389.43096 0 71338 -389.43096 -389.43096 -2.5005591e-08 -2.3582901e-08 -2.5095269e-08 -2.6338604e-08 -389.43096 0 Loop time of 0.236048 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430950048 -389.43095617 -389.43095617 Force two-norm initial, final = 0.0464244 5.93668e-11 Force max component initial, final = 0.039037 3.13108e-11 Final line search alpha, max atom move = 1 3.13108e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20296 | 0.20296 | 0.20296 | 0.0 | 85.98 Neigh | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.24 Comm | 0.0078015 | 0.0078015 | 0.0078015 | 0.0 | 3.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.12 Other | | 0.02437 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 71338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71338 -389.42756 -389.42756 -19.105842 -35.291341 -0.91434438 -21.111841 -389.42756 0 71400 -389.42757 -389.42757 0.015508373 -0.10738221 0.068030712 0.085876622 -389.42757 0 71500 -389.42757 -389.42757 0.025834969 0.069664206 -0.045248236 0.053088938 -389.42757 0 71600 -389.42757 -389.42757 0.013179039 0.020032136 0.010801443 0.0087035392 -389.42757 0 71700 -389.42757 -389.42757 0.0012597276 0.0028881722 0.0017789708 -0.00088796035 -389.42757 0 71800 -389.42757 -389.42757 -6.5838897e-06 -8.5382294e-06 -7.7495628e-06 -3.4638768e-06 -389.42757 0 71900 -389.42757 -389.42757 1.1905858e-07 1.1493847e-07 8.2562752e-08 1.5967452e-07 -389.42757 0 72000 -389.42757 -389.42757 -1.324203e-09 -2.6278614e-09 -3.2500308e-09 1.9052832e-09 -389.42757 0 72041 -389.42757 -389.42757 -4.078367e-10 -5.8434132e-10 5.3795738e-10 -1.1771262e-09 -389.42757 0 Loop time of 0.371298 on 1 procs for 703 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 = -389.427559202 -389.427565622 -389.427565622 Force two-norm initial, final = 0.0492578 3.00737e-12 Force max component initial, final = 0.0419531 1.39931e-12 Final line search alpha, max atom move = 1 1.39931e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31993 | 0.31993 | 0.31993 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 3.30 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.13 Other | | 0.03853 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72041 -389.42418 -389.42418 -20.447076 -37.662709 -1.9514032 -21.727117 -389.42418 0 72100 -389.42419 -389.42419 1.6903066 1.8281403 3.133254 0.10952561 -389.42419 0 72200 -389.42419 -389.42419 0.019558648 -0.003986499 0.03227231 0.030390132 -389.42419 0 72300 -389.42419 -389.42419 0.0088350386 0.020426918 -0.0010507522 0.0071289497 -389.42419 0 72367 -389.42419 -389.42419 -0.0050127775 -0.0045961744 -0.0034846048 -0.0069575532 -389.42419 0 Loop time of 0.172379 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424183164 -389.424189944 -389.424189944 Force two-norm initial, final = 0.0520976 1.72246e-05 Force max component initial, final = 0.044771 8.27055e-06 Final line search alpha, max atom move = 1 8.27055e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14851 | 0.14851 | 0.14851 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056937 | 0.0056937 | 0.0056937 | 0.0 | 3.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.14 Other | | 0.01789 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72367 -389.42083 -389.42083 -20.998922 -38.510608 -3.0434889 -21.442669 -389.42083 0 72400 -389.42084 -389.42084 -0.21747499 0.18926277 -0.61226145 -0.22942629 -389.42084 0 72500 -389.42084 -389.42084 0.035322052 0.091062144 -0.011036624 0.025940636 -389.42084 0 72600 -389.42084 -389.42084 0.00033393249 0.00032673346 0.00028263254 0.00039243146 -389.42084 0 72700 -389.42084 -389.42084 4.0091915e-05 -7.7386219e-05 9.6641499e-05 0.00010102047 -389.42084 0 72760 -389.42084 -389.42084 2.2581789e-06 1.1003625e-06 4.9777269e-08 5.6243969e-06 -389.42084 0 Loop time of 0.213276 on 1 procs for 393 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 = -389.420833315 -389.420840032 -389.420840032 Force two-norm initial, final = 0.0528771 8.34686e-09 Force max component initial, final = 0.0457776 6.68562e-09 Final line search alpha, max atom move = 1 6.68562e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18369 | 0.18369 | 0.18369 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070364 | 0.0070364 | 0.0070364 | 0.0 | 3.30 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.15 Other | | 0.02218 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72760 -389.41751 -389.41751 -21.043083 -38.346752 -4.1625738 -20.619922 -389.41751 0 72800 -389.41751 -389.41751 0.0064157273 0.22703966 -1.0142852 0.80649273 -389.41751 0 72900 -389.41752 -389.41752 -0.81150381 -1.1560049 -0.40476278 -0.8737438 -389.41752 0 73000 -389.41752 -389.41752 -0.13826874 -0.097575959 -0.1748134 -0.14241685 -389.41752 0 73100 -389.41752 -389.41752 0.021989917 0.10174828 -0.015877854 -0.019900675 -389.41752 0 73200 -389.41752 -389.41752 3.3428713e-05 -8.930486e-05 -0.00023536879 0.00042495979 -389.41752 0 73300 -389.41752 -389.41752 1.8187929e-05 1.6611138e-05 2.1681895e-05 1.6270753e-05 -389.41752 0 73400 -389.41752 -389.41752 -2.7342373e-07 -2.349236e-07 -3.846693e-07 -2.006783e-07 -389.41752 0 73449 -389.41752 -389.41752 -4.5108007e-09 -9.1256635e-09 -4.1527931e-09 -2.5394539e-10 -389.41752 0 Loop time of 0.364214 on 1 procs for 689 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 = -389.417508844 -389.417515237 -389.417515237 Force two-norm initial, final = 0.0523419 1.47311e-11 Force max component initial, final = 0.0455816 1.08475e-11 Final line search alpha, max atom move = 1 1.08475e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 3.30 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.13 Other | | 0.03779 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73449 -389.41421 -389.41421 -21.164894 -38.232425 -5.318967 -19.94329 -389.41421 0 73500 -389.41421 -389.41421 -0.069800739 -0.19195022 -0.11546786 0.098015864 -389.41421 0 73600 -389.41421 -389.41421 -0.00024859498 -0.012939453 -0.027543925 0.039737593 -389.41421 0 73700 -389.41421 -389.41421 -1.8546413e-05 -9.0305948e-05 1.6344947e-05 1.8321761e-05 -389.41421 0 73724 -389.41421 -389.41421 -2.1653719e-06 6.618869e-06 -1.3370437e-05 2.5545199e-07 -389.41421 0 Loop time of 0.145634 on 1 procs for 275 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 = -389.414207462 -389.414213593 -389.414213593 Force two-norm initial, final = 0.0519924 9.09644e-08 Force max component initial, final = 0.0454445 2.69069e-08 Final line search alpha, max atom move = 1 2.69069e-08 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12553 | 0.12553 | 0.12553 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 3.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.16 Other | | 0.01505 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73724 -389.41093 -389.41093 -21.379199 -38.122736 -6.552027 -19.462833 -389.41093 0 73800 -389.41093 -389.41093 0.57724596 0.72262705 0.92991622 0.079194621 -389.41093 0 73900 -389.41093 -389.41093 -0.0069690656 -0.010612053 -0.005526723 -0.0047684206 -389.41093 0 74000 -389.41093 -389.41093 -0.001286562 -0.001508753 -0.0011890191 -0.0011619138 -389.41093 0 74100 -389.41093 -389.41093 -1.3846775e-07 -4.0158701e-06 6.2837481e-06 -2.6832813e-06 -389.41093 0 74200 -389.41093 -389.41093 2.0601038e-07 2.6622128e-07 1.3845377e-07 2.1335609e-07 -389.41093 0 74300 -389.41093 -389.41093 6.9877649e-09 1.7278448e-08 2.9491405e-09 7.3570593e-10 -389.41093 0 74318 -389.41093 -389.41093 -4.9176389e-09 -3.6497877e-09 -5.280351e-09 -5.8227779e-09 -389.41093 0 Loop time of 0.313662 on 1 procs for 594 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 = -389.410927523 -389.41093348 -389.41093348 Force two-norm initial, final = 0.0518168 1.23903e-11 Force max component initial, final = 0.0453129 6.92084e-12 Final line search alpha, max atom move = 1 6.92084e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27031 | 0.27031 | 0.27031 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 3.32 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.15 Other | | 0.0324 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74318 -389.40767 -389.40767 -21.642162 -37.977026 -7.8216884 -19.127773 -389.40767 0 74400 -389.40767 -389.40767 -0.17528557 -0.024933456 -0.11345324 -0.38747002 -389.40767 0 74500 -389.40767 -389.40767 -0.18962621 -0.15495943 -0.27709635 -0.13682284 -389.40767 0 74600 -389.40767 -389.40767 -0.023490526 -0.030649014 -0.010928101 -0.028894464 -389.40767 0 74638 -389.40767 -389.40767 -0.0063204272 0.011875197 -0.00072638513 -0.030110094 -389.40767 0 Loop time of 0.171356 on 1 procs for 320 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 = -389.407667848 -389.407673671 -389.407673671 Force two-norm initial, final = 0.0517364 3.90831e-05 Force max component initial, final = 0.0451384 3.57872e-05 Final line search alpha, max atom move = 1 3.57872e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14647 | 0.14647 | 0.14647 | 0.0 | 85.48 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.67 Comm | 0.0057926 | 0.0057926 | 0.0057926 | 0.0 | 3.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.15 Other | | 0.01765 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74638 -389.40443 -389.40443 -21.976807 -37.818033 -9.123761 -18.988628 -389.40443 0 74700 -389.40443 -389.40443 -0.18130248 -0.10932561 -0.34062717 -0.093954661 -389.40443 0 74800 -389.40443 -389.40443 -0.1258252 -0.043511709 -0.17678183 -0.15718207 -389.40443 0 74900 -389.40443 -389.40443 -0.10359201 -0.061163335 -0.0022811795 -0.24733152 -389.40443 0 75000 -389.40443 -389.40443 -0.0038450164 -0.10342957 -0.002822114 0.094716637 -389.40443 0 75100 -389.40443 -389.40443 0.0016909628 0.0022698485 -0.00019953257 0.0030025726 -389.40443 0 75200 -389.40443 -389.40443 2.4301925e-06 3.7433354e-06 5.7259054e-06 -2.1786634e-06 -389.40443 0 75212 -389.40443 -389.40443 3.0722284e-06 -1.8868852e-05 0.00018116047 -0.00015307493 -389.40443 0 Loop time of 0.303865 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404427078 -389.404432802 -389.404432802 Force two-norm initial, final = 0.0518 2.85762e-07 Force max component initial, final = 0.0449482 2.15307e-07 Final line search alpha, max atom move = 1 2.15307e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26128 | 0.26128 | 0.26128 | 0.0 | 85.99 Neigh | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.19 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 3.30 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.14 Other | | 0.03147 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75212 -389.40121 -389.40121 -21.146873 -35.287635 -10.136788 -18.016197 -389.40121 0 75300 -389.40121 -389.40121 -0.0057845574 0.073048661 0.0069094683 -0.097311802 -389.40121 0 75400 -389.40121 -389.40121 -0.017082759 0.043348764 0.0024475363 -0.097044577 -389.40121 0 75500 -389.40121 -389.40121 0.07852669 0.17726471 0.015557908 0.04275745 -389.40121 0 75600 -389.40121 -389.40121 -0.0074597038 0.0059973568 -0.008883119 -0.019493349 -389.40121 0 75636 -389.40121 -389.40121 -7.5971745e-05 -0.001921158 0.0012754671 0.00041777571 -389.40121 0 Loop time of 0.224384 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40120837 -389.401213613 -389.401213613 Force two-norm initial, final = 0.0489559 3.02273e-06 Force max component initial, final = 0.0419396 2.28333e-06 Final line search alpha, max atom move = 1 2.28333e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19336 | 0.19336 | 0.19336 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074255 | 0.0074255 | 0.0074255 | 0.0 | 3.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.13 Other | | 0.02324 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75636 -389.39802 -389.39802 -19.458221 -31.230013 -10.848808 -16.29584 -389.39802 0 75700 -389.39803 -389.39803 0.022869595 0.0098011021 0.0036711566 0.055136526 -389.39803 0 75743 -389.39803 -389.39803 0.0023260245 -0.0030533037 0.011079397 -0.0010480202 -389.39803 0 Loop time of 0.0568409 on 1 procs for 107 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398023034 -389.398027531 -389.398027531 Force two-norm initial, final = 0.0441538 1.84419e-05 Force max component initial, final = 0.0371161 1.31672e-05 Final line search alpha, max atom move = 1 1.31672e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049026 | 0.049026 | 0.049026 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 3.32 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.11 Other | | 0.005854 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75743 -389.39488 -389.39488 -17.785805 -27.114433 -11.575683 -14.667299 -389.39488 0 75800 -389.39489 -389.39489 -0.037171576 -0.51844162 0.44935829 -0.042431399 -389.39489 0 75900 -389.39489 -389.39489 -0.0087193238 -0.05394866 0.0048694823 0.022921206 -389.39489 0 76000 -389.39489 -389.39489 -0.006862834 -0.00053440998 -0.0046702318 -0.01538386 -389.39489 0 76100 -389.39489 -389.39489 -4.7964918e-07 7.3400232e-05 -2.7188072e-05 -4.7651107e-05 -389.39489 0 76200 -389.39489 -389.39489 1.0644274e-08 4.2231234e-07 -2.1399121e-07 -1.763883e-07 -389.39489 0 76300 -389.39489 -389.39489 1.4483027e-10 -1.1226871e-09 -2.1283306e-09 3.6855086e-09 -389.39489 0 76313 -389.39489 -389.39489 -1.7195177e-10 -2.6478892e-10 -1.6850642e-10 -8.255997e-11 -389.39489 0 Loop time of 0.302279 on 1 procs for 570 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 = -389.394884363 -389.394888248 -389.394888248 Force two-norm initial, final = 0.0394868 2.06538e-12 Force max component initial, final = 0.0322241 5.75817e-13 Final line search alpha, max atom move = 1 5.75817e-13 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25939 | 0.25939 | 0.25939 | 0.0 | 85.81 Neigh | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.37 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 3.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.14 Other | | 0.03121 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 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 : 76313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76313 -389.39181 -389.39181 -16.096121 -22.842572 -12.328428 -13.117364 -389.39181 0 76400 -389.39181 -389.39181 0.040255923 -0.015042851 -0.078966253 0.21477687 -389.39181 0 76500 -389.39181 -389.39181 0.018733816 0.0074859912 0.075740611 -0.027025155 -389.39181 0 76600 -389.39181 -389.39181 0.02027195 0.077395088 -0.0086008812 -0.0079783571 -389.39181 0 76700 -389.39181 -389.39181 0.035710081 0.038066898 0.035723629 0.033339716 -389.39181 0 76800 -389.39181 -389.39181 9.2599196e-06 -7.4505563e-05 0.0001307254 -2.844008e-05 -389.39181 0 76900 -389.39181 -389.39181 4.4305359e-08 1.4248516e-07 6.0686221e-08 -7.0255307e-08 -389.39181 0 77000 -389.39181 -389.39181 -1.2754678e-08 -1.6067678e-08 -1.4307222e-08 -7.889133e-09 -389.39181 0 77100 -389.39181 -389.39181 1.3675485e-08 6.611675e-09 4.6581666e-09 2.9756614e-08 -389.39181 0 77140 -389.39181 -389.39181 1.904765e-09 3.0616685e-10 3.6036555e-09 1.8044727e-09 -389.39181 0 Loop time of 0.438161 on 1 procs for 827 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 = -389.39180655 -389.39180991 -389.39180991 Force two-norm initial, final = 0.0349271 5.63556e-12 Force max component initial, final = 0.0271466 4.28257e-12 Final line search alpha, max atom move = 1 4.28257e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37707 | 0.37707 | 0.37707 | 0.0 | 86.06 Neigh | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 3.31 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.04536 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77140 -389.3888 -389.3888 -14.357481 -18.432522 -13.03759 -11.602331 -389.3888 0 77200 -389.38881 -389.38881 -0.020501528 -0.05066422 0.031403445 -0.042243809 -389.38881 0 77300 -389.38881 -389.38881 -0.0010314298 0.011332404 -0.005430454 -0.0089962395 -389.38881 0 77377 -389.38881 -389.38881 0.00048428041 0.00048881725 0.00052596724 0.00043805675 -389.38881 0 Loop time of 0.125153 on 1 procs for 237 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 = -389.3888044 -389.388807321 -389.388807321 Force two-norm initial, final = 0.0305474 1.18562e-06 Force max component initial, final = 0.0219052 6.25048e-07 Final line search alpha, max atom move = 1 6.25048e-07 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10789 | 0.10789 | 0.10789 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041192 | 0.0041192 | 0.0041192 | 0.0 | 3.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.13 Other | | 0.01296 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77377 -389.38589 -389.38589 -12.574732 -13.964339 -13.781351 -9.9785053 -389.38589 0 77400 -389.3859 -389.3859 -0.092219373 -0.12690245 -0.050720251 -0.099035416 -389.3859 0 77500 -389.3859 -389.3859 -0.28539062 -0.34787145 -0.22445306 -0.28384734 -389.3859 0 77600 -389.3859 -389.3859 -0.10381436 -0.084951116 -0.12911896 -0.097372988 -389.3859 0 77700 -389.3859 -389.3859 -0.0066959422 -0.010145822 0.00066855822 -0.010610563 -389.3859 0 77798 -389.3859 -389.3859 -0.006918786 -0.0068308013 -0.0052546075 -0.0086709492 -389.3859 0 Loop time of 0.222302 on 1 procs for 421 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 = -389.385892768 -389.385895305 -389.385895305 Force two-norm initial, final = 0.0265574 1.46502e-05 Force max component initial, final = 0.0165949 1.03042e-05 Final line search alpha, max atom move = 1 1.03042e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1916 | 0.1916 | 0.1916 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073471 | 0.0073471 | 0.0073471 | 0.0 | 3.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.16 Other | | 0.02295 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77798 -389.38309 -389.38309 -10.597194 -9.2231825 -14.278898 -8.2895023 -389.38309 0 77800 -389.38309 -389.38309 -0.74143265 -2.2499534 2.7741893 -2.7485339 -389.38309 0 77900 -389.38309 -389.38309 0.01887043 0.07239723 -0.10853885 0.092752912 -389.38309 0 78000 -389.38309 -389.38309 0.00053577859 0.00060159621 0.0004870451 0.00051869446 -389.38309 0 78100 -389.38309 -389.38309 1.8276205e-06 -1.3794395e-05 7.0093352e-06 1.2267922e-05 -389.38309 0 78200 -389.38309 -389.38309 1.0333696e-06 2.3889249e-06 -8.0213765e-07 1.5133217e-06 -389.38309 0 78300 -389.38309 -389.38309 4.6959028e-08 -4.5284263e-08 2.9454846e-08 1.567065e-07 -389.38309 0 78400 -389.38309 -389.38309 1.0217016e-08 1.6527508e-08 1.3497154e-08 6.2638652e-10 -389.38309 0 78468 -389.38309 -389.38309 8.2098809e-10 2.3865388e-10 2.4213576e-09 -1.9704718e-10 -389.38309 0 Loop time of 0.35455 on 1 procs for 670 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 = -389.38308665 -389.383088874 -389.383088874 Force two-norm initial, final = 0.0228976 3.69837e-12 Force max component initial, final = 0.0169685 2.87743e-12 Final line search alpha, max atom move = 1 2.87743e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011706 | 0.011706 | 0.011706 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.14 Other | | 0.0368 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78468 -389.3804 -389.3804 -8.0596049 -3.9027081 -14.079107 -6.1969993 -389.3804 0 78500 -389.38041 -389.38041 -0.65893664 -0.087367834 -1.4007439 -0.48869818 -389.38041 0 78600 -389.38041 -389.38041 -0.0096918144 -0.018175595 0.00047029937 -0.011370148 -389.38041 0 78673 -389.38041 -389.38041 0.013577473 0.0046403341 0.025301874 0.010790211 -389.38041 0 Loop time of 0.108373 on 1 procs for 205 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380404582 -389.380406535 -389.380406535 Force two-norm initial, final = 0.0193132 3.515e-05 Force max component initial, final = 0.0167308 3.00674e-05 Final line search alpha, max atom move = 1 3.00674e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093426 | 0.093426 | 0.093426 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035682 | 0.0035682 | 0.0035682 | 0.0 | 3.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.15 Other | | 0.0112 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78673 -389.37787 -389.37787 -4.7255813 2.193496 -12.871258 -3.4989824 -389.37787 0 78700 -389.37787 -389.37787 0.08343226 0.80832552 -0.65415731 0.096128569 -389.37787 0 78789 -389.37787 -389.37787 0.0015018974 0.019230601 -0.018741401 0.0040164923 -389.37787 0 Loop time of 0.061502 on 1 procs for 116 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377870061 -389.377871821 -389.377871821 Force two-norm initial, final = 0.016548 3.61865e-05 Force max component initial, final = 0.0152953 2.28521e-05 Final line search alpha, max atom move = 1 2.28521e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053021 | 0.053021 | 0.053021 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 3.28 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.02 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.15 Other | | 0.006362 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78789 -389.37551 -389.37551 -1.456373 8.4831294 -11.741652 -1.1105961 -389.37551 0 78800 -389.37551 -389.37551 0.55816478 0.47888008 0.49100268 0.70461158 -389.37551 0 78900 -389.37551 -389.37551 -0.0031294866 -0.019974336 0.0055456634 0.0050402128 -389.37551 0 79000 -389.37551 -389.37551 -0.067555024 -0.078972081 -0.05184828 -0.07184471 -389.37551 0 79100 -389.37551 -389.37551 -0.026386241 -0.026746911 -0.030297648 -0.022114163 -389.37551 0 79200 -389.37551 -389.37551 5.5183675e-05 0.0013159694 0.00097497789 -0.0021253963 -389.37551 0 79300 -389.37551 -389.37551 7.890655e-07 4.2125437e-06 2.6332352e-06 -4.4785824e-06 -389.37551 0 79400 -389.37551 -389.37551 6.4163695e-09 1.7122174e-08 -2.2617985e-08 2.474492e-08 -389.37551 0 79500 -389.37551 -389.37551 -2.4174567e-09 -9.2915182e-09 9.5959823e-09 -7.5568343e-09 -389.37551 0 79600 -389.37551 -389.37551 -3.4807777e-09 -4.0433804e-09 -4.2445268e-09 -2.1544258e-09 -389.37551 0 79627 -389.37551 -389.37551 1.819553e-09 1.4361802e-09 3.0272603e-09 9.9521862e-10 -389.37551 0 Loop time of 0.442284 on 1 procs for 838 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 = -389.375510568 -389.375512324 -389.375512324 Force two-norm initial, final = 0.0177024 6.53934e-12 Force max component initial, final = 0.0139529 3.59743e-12 Final line search alpha, max atom move = 1 3.59743e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3813 | 0.3813 | 0.3813 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.28 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.14 Other | | 0.04576 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79627 -389.37335 -389.37335 1.7759592 14.904402 -10.602983 1.0264581 -389.37335 0 79700 -389.37336 -389.37336 0.19069223 0.18023289 0.20059614 0.19124767 -389.37336 0 79798 -389.37336 -389.37336 -0.00017674947 0.0015661578 -0.0033957439 0.0012993377 -389.37336 0 Loop time of 0.0910978 on 1 procs for 171 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 = -389.373354286 -389.373356186 -389.373356186 Force two-norm initial, final = 0.0221274 4.75786e-06 Force max component initial, final = 0.0177113 4.03534e-06 Final line search alpha, max atom move = 1 4.03534e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078012 | 0.078012 | 0.078012 | 0.0 | 85.63 Neigh | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.64 Comm | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 3.32 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.01 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.16 Other | | 0.009325 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14346 Ave neighs/atom = 123.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79798 -389.37143 -389.37143 4.8782854 21.499384 -9.5079608 2.6434325 -389.37143 0 79800 -389.37143 -389.37143 -0.72137857 -1.9476494 0.046981311 -0.26346759 -389.37143 0 79900 -389.37143 -389.37143 -0.0027005821 -0.0067394512 0.0044546013 -0.0058168965 -389.37143 0 80000 -389.37143 -389.37143 0.00025530307 0.00019954867 -0.00040129559 0.00096765614 -389.37143 0 80100 -389.37143 -389.37143 -6.1922375e-06 0.00014524574 -7.1427139e-05 -9.2395318e-05 -389.37143 0 80200 -389.37143 -389.37143 2.7974856e-07 -6.3650919e-06 3.6793571e-06 3.5249804e-06 -389.37143 0 80219 -389.37143 -389.37143 -7.896672e-06 -8.7159174e-06 -7.4151906e-06 -7.5589082e-06 -389.37143 0 Loop time of 0.223358 on 1 procs for 421 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 = -389.371430809 -389.371433002 -389.371433002 Force two-norm initial, final = 0.0284099 1.63123e-08 Force max component initial, final = 0.0255484 1.03572e-08 Final line search alpha, max atom move = 1 1.03572e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19236 | 0.19236 | 0.19236 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074332 | 0.0074332 | 0.0074332 | 0.0 | 3.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.13 Other | | 0.02321 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14338 ave 14338 max 14338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14338 Ave neighs/atom = 123.603 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 : 80219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80219 -389.36977 -389.36977 8.0590465 28.335164 -8.3029219 4.1448972 -389.36977 0 80300 -389.36977 -389.36977 0.53753125 0.62945852 0.32808455 0.65505067 -389.36977 0 80400 -389.36977 -389.36977 0.0046527699 0.0034931455 -0.00012374095 0.010588905 -389.36977 0 80500 -389.36977 -389.36977 0.0029791064 0.0036879357 -0.0083105589 0.013559942 -389.36977 0 80600 -389.36977 -389.36977 6.9401916e-05 -0.00049418215 -0.00070309702 0.0014054849 -389.36977 0 80700 -389.36977 -389.36977 4.1953554e-07 8.4369952e-06 3.1314698e-06 -1.0309858e-05 -389.36977 0 80800 -389.36977 -389.36977 -1.4299446e-08 8.9678081e-08 -3.6298224e-08 -9.6278194e-08 -389.36977 0 80841 -389.36977 -389.36977 -5.1360329e-10 -6.7236645e-10 -5.4700683e-10 -3.2143658e-10 -389.36977 0 Loop time of 0.328945 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 = -389.369770994 -389.369773588 -389.369773588 Force two-norm initial, final = 0.0356915 4.23667e-12 Force max component initial, final = 0.0336717 8.78492e-13 Final line search alpha, max atom move = 1 8.78492e-13 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28361 | 0.28361 | 0.28361 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.31 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.14 Other | | 0.03394 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14322 Ave neighs/atom = 123.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80841 -389.3684 -389.3684 11.755322 35.924019 -6.720408 6.0623543 -389.3684 0 80900 -389.36841 -389.36841 0.038881383 0.24438898 0.14369324 -0.27143807 -389.36841 0 81000 -389.36841 -389.36841 0.0086030396 0.020971432 -0.0026698459 0.0075075323 -389.36841 0 81064 -389.36841 -389.36841 0.00034550507 -0.00042587027 0.00027232638 0.0011900591 -389.36841 0 Loop time of 0.118328 on 1 procs for 223 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 = -389.368404222 -389.368407393 -389.368407393 Force two-norm initial, final = 0.0442612 3.68309e-06 Force max component initial, final = 0.0426903 1.41423e-06 Final line search alpha, max atom move = 1 1.41423e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10183 | 0.10183 | 0.10183 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039945 | 0.0039945 | 0.0039945 | 0.0 | 3.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.11 Other | | 0.01234 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14330 ave 14330 max 14330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14330 Ave neighs/atom = 123.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81064 -389.36735 -389.36735 16.066098 44.37953 -4.7786789 8.5974415 -389.36735 0 81100 -389.36735 -389.36735 1.2601215 1.8584202 0.831143 1.0908014 -389.36735 0 81200 -389.36735 -389.36735 -0.010650834 -0.011076879 -0.010593985 -0.010281638 -389.36735 0 81300 -389.36735 -389.36735 0.0023084671 0.0021272747 0.0025600032 0.0022381235 -389.36735 0 81400 -389.36735 -389.36735 -1.3985155e-05 6.0493813e-05 -8.8670753e-05 -1.3778526e-05 -389.36735 0 81500 -389.36735 -389.36735 -6.2635839e-07 -8.1182509e-07 4.6976562e-06 -5.7649063e-06 -389.36735 0 81531 -389.36735 -389.36735 -1.3430091e-08 -3.6733195e-10 -4.3178519e-08 3.2555789e-09 -389.36735 0 Loop time of 0.247205 on 1 procs for 467 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 = -389.367350794 -389.367354847 -389.367354847 Force two-norm initial, final = 0.0542514 2.12497e-10 Force max component initial, final = 0.0527392 5.13145e-11 Final line search alpha, max atom move = 1 5.13145e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21267 | 0.21267 | 0.21267 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082257 | 0.0082257 | 0.0082257 | 0.0 | 3.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.13 Other | | 0.02593 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14270 ave 14270 max 14270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14270 Ave neighs/atom = 123.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81531 -389.36663 -389.36663 20.412694 52.92048 -2.8911129 11.208715 -389.36663 0 81600 -389.36663 -389.36663 0.78361607 0.58130881 0.64677403 1.1227654 -389.36663 0 81700 -389.36663 -389.36663 -0.29647702 -0.18118187 -0.36308334 -0.34516585 -389.36663 0 81800 -389.36663 -389.36663 -0.011839467 -0.044406321 -0.013686782 0.022574703 -389.36663 0 81900 -389.36663 -389.36663 -1.7204607e-05 -0.00012294182 -0.00010018824 0.00017151624 -389.36663 0 82000 -389.36663 -389.36663 -3.2788379e-06 -2.5147309e-06 -3.2582405e-06 -4.0635424e-06 -389.36663 0 82100 -389.36663 -389.36663 -3.3703955e-09 -7.8239941e-09 1.598799e-09 -3.8859913e-09 -389.36663 0 82200 -389.36663 -389.36663 -5.5908622e-09 -2.1276439e-08 4.5782032e-09 -7.4350522e-11 -389.36663 0 82208 -389.36663 -389.36663 -2.3684577e-08 -3.0952752e-08 -3.2945724e-08 -7.1552539e-09 -389.36663 0 Loop time of 0.360594 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366628203 -389.366633361 -389.366633361 Force two-norm initial, final = 0.0646148 5.64404e-11 Force max component initial, final = 0.0628903 3.91547e-11 Final line search alpha, max atom move = 1 3.91547e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 3.35 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.14 Other | | 0.03777 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 123.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82208 -389.36625 -389.36625 28.964625 70.971024 -0.13748475 16.060336 -389.36625 0 82300 -389.36626 -389.36626 0.004889217 0.27169847 -0.29945036 0.042419537 -389.36626 0 82400 -389.36626 -389.36626 -0.48535172 -0.5966667 -0.6140395 -0.24534895 -389.36626 0 82411 -389.36626 -389.36626 -0.012689738 0.023430401 0.0017085946 -0.063208211 -389.36626 0 Loop time of 0.109038 on 1 procs for 203 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 = -389.366253682 -389.366261888 -389.366261888 Force two-norm initial, final = 0.0867378 0.000105011 Force max component initial, final = 0.0843436 7.51214e-05 Final line search alpha, max atom move = 1 7.51214e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092712 | 0.092712 | 0.092712 | 0.0 | 85.03 Neigh | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 1.05 Comm | 0.0036926 | 0.0036926 | 0.0036926 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.14 Other | | 0.01131 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82411 -389.36622 -389.36622 10.477629 27.966941 -2.7246472 6.1905936 -389.36622 0 82500 -389.36622 -389.36622 0.015401431 0.075995777 -0.0057720384 -0.024019445 -389.36622 0 82600 -389.36622 -389.36622 -0.0062353282 -0.0065237169 0.0027871857 -0.014969454 -389.36622 0 82700 -389.36622 -389.36622 -0.0014106068 -0.00136128 -0.0014186584 -0.001451882 -389.36622 0 82800 -389.36622 -389.36622 2.276764e-05 -2.3321009e-06 6.9816133e-05 8.1888813e-07 -389.36622 0 82900 -389.36622 -389.36622 1.3976718e-08 6.5422264e-08 -8.7598032e-08 6.410592e-08 -389.36622 0 82927 -389.36622 -389.36622 -4.4098381e-08 -2.9705328e-08 -6.9387132e-08 -3.3202682e-08 -389.36622 0 Loop time of 0.273574 on 1 procs for 516 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 = -389.366215088 -389.366217562 -389.366217562 Force two-norm initial, final = 0.0344663 1.10242e-10 Force max component initial, final = 0.0332378 8.24668e-11 Final line search alpha, max atom move = 1 8.24668e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23465 | 0.23465 | 0.23465 | 0.0 | 85.77 Neigh | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.22 Comm | 0.009203 | 0.009203 | 0.009203 | 0.0 | 3.36 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.13 Other | | 0.02872 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 82927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82927 -389.36622 -389.36622 -10.707906 -21.059303 -6.0630862 -5.0013294 -389.36622 0 83000 -389.36622 -389.36622 -0.064298517 -0.051756009 -0.032682287 -0.10845725 -389.36622 0 83100 -389.36622 -389.36622 -0.013778655 -0.015228027 -0.011167781 -0.014940156 -389.36622 0 83200 -389.36622 -389.36622 -0.00072969355 -0.0012763036 -0.00082116726 -9.1609769e-05 -389.36622 0 83300 -389.36622 -389.36622 -4.4879751e-06 -1.7673216e-06 7.2210303e-06 -1.8917634e-05 -389.36622 0 83400 -389.36622 -389.36622 5.1965031e-09 3.6068884e-08 3.6106938e-09 -2.4090069e-08 -389.36622 0 83500 -389.36622 -389.36622 -2.1903931e-09 -1.9640058e-10 2.9471458e-09 -9.3219244e-09 -389.36622 0 83512 -389.36622 -389.36622 3.7960864e-09 3.2615444e-09 4.1643492e-09 3.9623655e-09 -389.36622 0 Loop time of 0.309987 on 1 procs for 585 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 = -389.366219891 -389.366222099 -389.366222099 Force two-norm initial, final = 0.027091 8.35666e-12 Force max component initial, final = 0.0250286 4.94917e-12 Final line search alpha, max atom move = 1 4.94917e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2666 | 0.2666 | 0.2666 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010332 | 0.010332 | 0.010332 | 0.0 | 3.33 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.14 Other | | 0.03254 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83512 -389.36619 -389.36619 -8.5507541 -17.155595 -4.8681047 -3.6285625 -389.36619 0 83600 -389.36619 -389.36619 -0.047854404 -0.13132282 0.080743128 -0.092983523 -389.36619 0 83700 -389.36619 -389.36619 0.007386082 0.026477372 -0.0061788487 0.0018597229 -389.36619 0 83800 -389.36619 -389.36619 0.00042693523 0.00034581052 0.00048554484 0.00044945032 -389.36619 0 83900 -389.36619 -389.36619 1.8518588e-08 7.1292344e-08 -2.44834e-07 2.2909742e-07 -389.36619 0 84000 -389.36619 -389.36619 5.8315166e-08 8.0001984e-08 5.8050017e-08 3.6893497e-08 -389.36619 0 84100 -389.36619 -389.36619 -1.0823029e-08 -7.8426482e-09 -2.4549002e-08 -7.7437062e-11 -389.36619 0 84125 -389.36619 -389.36619 1.1451637e-08 1.2139465e-08 9.8120926e-09 1.2403353e-08 -389.36619 0 Loop time of 0.326726 on 1 procs for 613 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 = -389.366191458 -389.366193429 -389.366193429 Force two-norm initial, final = 0.0220493 2.83424e-11 Force max component initial, final = 0.0203889 1.47408e-11 Final line search alpha, max atom move = 1 1.47408e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28081 | 0.28081 | 0.28081 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 3.35 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.14 Other | | 0.03445 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84125 -389.36613 -389.36613 -6.4129949 -13.256557 -3.6868783 -2.2955494 -389.36613 0 84200 -389.36613 -389.36613 0.58982442 0.65530975 0.61703435 0.49712915 -389.36613 0 84300 -389.36613 -389.36613 0.41154816 0.62688509 0.4814718 0.1262876 -389.36613 0 84400 -389.36613 -389.36613 0.0015093011 -0.019884973 -0.0063337864 0.030746662 -389.36613 0 84500 -389.36613 -389.36613 -0.0052379865 -0.0045843835 -0.0059695019 -0.0051600741 -389.36613 0 84600 -389.36613 -389.36613 -5.9573794e-06 0.00013689133 -0.0005174586 0.00036269514 -389.36613 0 84700 -389.36613 -389.36613 -1.9197895e-07 1.4027999e-07 -5.719384e-07 -1.4427845e-07 -389.36613 0 84800 -389.36613 -389.36613 -2.6783756e-08 -4.373631e-09 -6.612888e-08 -9.8487574e-09 -389.36613 0 84877 -389.36613 -389.36613 4.3149077e-08 5.3055642e-08 4.7753619e-08 2.863797e-08 -389.36613 0 Loop time of 0.399732 on 1 procs for 752 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 = -389.366127901 -389.366133915 -389.366133915 Force two-norm initial, final = 0.0170843 9.1588e-11 Force max component initial, final = 0.0157548 6.30539e-11 Final line search alpha, max atom move = 1 6.30539e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34275 | 0.34275 | 0.34275 | 0.0 | 85.75 Neigh | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.29 Comm | 0.013315 | 0.013315 | 0.013315 | 0.0 | 3.33 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.14 Other | | 0.04186 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 84877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84877 -389.36603 -389.36603 -4.2994025 -9.3618725 -2.5195937 -1.0167413 -389.36603 0 84900 -389.36604 -389.36604 0.61092636 -0.57605837 1.400621 1.0082164 -389.36604 0 85000 -389.36604 -389.36604 -0.086295654 -0.097654747 -0.09435172 -0.066880495 -389.36604 0 85100 -389.36604 -389.36604 8.3771512e-05 5.7259024e-05 0.00013473448 5.9321033e-05 -389.36604 0 85103 -389.36604 -389.36604 -2.8323309e-05 5.8479628e-05 -2.3929305e-05 -0.00011952025 -389.36604 0 Loop time of 0.120488 on 1 procs for 226 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366033922 -389.36603561 -389.36603561 Force two-norm initial, final = 0.0122598 4.40041e-07 Force max component initial, final = 0.011126 1.42041e-07 Final line search alpha, max atom move = 1 1.42041e-07 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10314 | 0.10314 | 0.10314 | 0.0 | 85.60 Neigh | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.49 Comm | 0.0040193 | 0.0040193 | 0.0040193 | 0.0 | 3.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.14 Other | | 0.01254 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 85103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85103 -389.3659 -389.3659 -2.1850424 -5.4673937 -1.3548325 0.26709894 -389.3659 0 85200 -389.36591 -389.36591 0.40594512 1.0553166 -0.51378309 0.67630183 -389.36591 0 85300 -389.36591 -389.36591 0.037921498 -0.17076931 0.22520224 0.05933157 -389.36591 0 85400 -389.36591 -389.36591 -0.42609416 -0.43188038 -0.4408558 -0.40554628 -389.36591 0 85500 -389.36591 -389.36591 0.02305385 0.070253473 0.0046067187 -0.0056986409 -389.36591 0 85600 -389.36591 -389.36591 0.065869696 0.055066099 0.078768329 0.063774659 -389.36591 0 85700 -389.36591 -389.36591 0.050925238 0.049302759 0.05686478 0.046608174 -389.36591 0 85800 -389.36591 -389.36591 0.0095465603 0.01407612 -0.0023607935 0.016924354 -389.36591 0 85900 -389.36591 -389.36591 0.00043574458 0.0014622612 -0.0035654973 0.0034104699 -389.36591 0 85950 -389.36591 -389.36591 0.0022115426 0.0016161876 0.0012883248 0.0037301154 -389.36591 0 Loop time of 0.459126 on 1 procs for 847 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 = -389.365898365 -389.365913785 -389.365913785 Force two-norm initial, final = 0.0077736 5.13048e-06 Force max component initial, final = 0.0064976 4.43302e-06 Final line search alpha, max atom move = 1 4.43302e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38961 | 0.38961 | 0.38961 | 0.0 | 84.86 Neigh | 0.0058427 | 0.0058427 | 0.0058427 | 0.0 | 1.27 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.14 Other | | 0.04751 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14299 ave 14299 max 14299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14299 Ave neighs/atom = 123.267 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 : 85950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85950 -389.36574 -389.36574 -0.09753858 -1.5755077 -0.20127832 1.4841703 -389.36574 0 86000 -389.36574 -389.36574 -0.13244002 0.0080946592 -0.023603746 -0.38181097 -389.36574 0 86100 -389.36574 -389.36574 0.052167135 -0.0015899792 0.076374637 0.081716746 -389.36574 0 86200 -389.36574 -389.36574 0.000274142 -0.051524092 0.011572978 0.040773541 -389.36574 0 86300 -389.36574 -389.36574 0.010743543 0.026963938 0.00063333293 0.0046333579 -389.36574 0 86400 -389.36574 -389.36574 8.8818711e-05 8.8384546e-05 9.2862646e-05 8.520894e-05 -389.36574 0 86500 -389.36574 -389.36574 8.7029277e-08 1.1531614e-06 -1.8325603e-06 9.404868e-07 -389.36574 0 86600 -389.36574 -389.36574 2.9984903e-08 9.4549017e-08 1.8481577e-08 -2.3075886e-08 -389.36574 0 86700 -389.36574 -389.36574 2.4549768e-08 3.8172461e-08 1.5499542e-08 1.9977301e-08 -389.36574 0 86754 -389.36574 -389.36574 -3.3515531e-09 -3.181384e-09 -4.7504064e-09 -2.122869e-09 -389.36574 0 Loop time of 0.427813 on 1 procs for 804 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 = -389.36574309 -389.365744786 -389.365744786 Force two-norm initial, final = 0.0046954 8.58693e-12 Force max component initial, final = 0.00187232 5.64533e-12 Final line search alpha, max atom move = 1 5.64533e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3681 | 0.3681 | 0.3681 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 3.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.14 Other | | 0.04476 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86754 -389.36554 -389.36554 -7.7419337 1.71238 -6.7234601 -18.214721 -389.36554 0 86800 -389.36554 -389.36554 0.13424848 0.084165404 0.12483279 0.19374726 -389.36554 0 86900 -389.36554 -389.36554 0.092888487 0.13429294 0.070655572 0.073716947 -389.36554 0 87000 -389.36554 -389.36554 0.081416119 0.12886073 0.094484143 0.020903481 -389.36554 0 87100 -389.36554 -389.36554 0.079059235 0.10601628 0.04859946 0.08256197 -389.36554 0 87186 -389.36554 -389.36554 -0.00067944428 -0.0010603394 -0.00079402844 -0.00018396502 -389.36554 0 Loop time of 0.231582 on 1 procs for 432 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 = -389.365541999 -389.365543833 -389.365543833 Force two-norm initial, final = 0.0233044 3.03317e-06 Force max component initial, final = 0.0216462 1.26007e-06 Final line search alpha, max atom move = 1 1.26007e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19836 | 0.19836 | 0.19836 | 0.0 | 85.65 Neigh | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.51 Comm | 0.007673 | 0.007673 | 0.007673 | 0.0 | 3.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.14 Other | | 0.024 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 87186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87186 -389.36531 -389.36531 2.1638092 6.1376518 0.57395425 -0.22017855 -389.36531 0 87200 -389.36531 -389.36531 2.9409185 4.7658208 -0.65838495 4.7153196 -389.36531 0 87300 -389.36531 -389.36531 0.014623384 0.028928226 -0.0093191617 0.024261089 -389.36531 0 87400 -389.36531 -389.36531 0.010024068 0.0063501624 0.020839072 0.0028829701 -389.36531 0 87500 -389.36531 -389.36531 0.002028864 0.0014596694 0.0042277877 0.00039913497 -389.36531 0 87600 -389.36531 -389.36531 -9.276342e-06 -1.3272501e-05 -1.1241071e-05 -3.3154542e-06 -389.36531 0 87700 -389.36531 -389.36531 7.3423982e-09 3.5359151e-09 9.9464472e-09 8.5448323e-09 -389.36531 0 87742 -389.36531 -389.36531 7.7764845e-09 -2.5462528e-08 2.3508465e-08 2.5283517e-08 -389.36531 0 Loop time of 0.298343 on 1 procs for 556 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 = -389.365311629 -389.365313033 -389.365313033 Force two-norm initial, final = 0.00808553 5.36762e-11 Force max component initial, final = 0.00729384 3.02589e-11 Final line search alpha, max atom move = 1 3.02589e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25637 | 0.25637 | 0.25637 | 0.0 | 85.93 Neigh | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.19 Comm | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 3.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.14 Other | | 0.03096 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14298 ave 14298 max 14298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14298 Ave neighs/atom = 123.259 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 : 87742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87742 -389.36505 -389.36505 2.7930615 9.9609234 0.56534791 -2.1470867 -389.36505 0 87800 -389.36505 -389.36505 -0.0077764321 0.068663819 0.086439875 -0.17843299 -389.36505 0 87900 -389.36505 -389.36505 -0.00010808717 8.1954693e-06 0.00015670297 -0.00048915995 -389.36505 0 88000 -389.36505 -389.36505 -6.3773399e-05 -6.4686939e-05 -6.1054779e-05 -6.5578479e-05 -389.36505 0 88100 -389.36505 -389.36505 8.3167906e-07 4.2062169e-06 4.8173087e-07 -2.1929106e-06 -389.36505 0 88183 -389.36505 -389.36505 -3.4490559e-08 -3.9257693e-08 -4.1191679e-08 -2.3022307e-08 -389.36505 0 Loop time of 0.235888 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365046869 -389.365048109 -389.365048109 Force two-norm initial, final = 0.0125081 8.68098e-11 Force max component initial, final = 0.0118373 4.89514e-11 Final line search alpha, max atom move = 1 4.89514e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20251 | 0.20251 | 0.20251 | 0.0 | 85.85 Neigh | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.25 Comm | 0.0078464 | 0.0078464 | 0.0078464 | 0.0 | 3.33 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.14 Other | | 0.02455 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88183 -389.36475 -389.36475 3.469254 13.800371 0.5903601 -3.9829688 -389.36475 0 88200 -389.36475 -389.36475 0.69653609 1.1183317 0.0063666501 0.96490997 -389.36475 0 88300 -389.36475 -389.36475 0.0011582571 -0.00058636977 -0.0031193393 0.0071804805 -389.36475 0 88400 -389.36475 -389.36475 0.01041167 0.0083183334 0.012552788 0.010363889 -389.36475 0 88500 -389.36475 -389.36475 0.0025353203 0.0028209397 0.002513285 0.0022717361 -389.36475 0 88600 -389.36475 -389.36475 8.1504858e-05 0.00025104829 6.3669684e-06 -1.2900686e-05 -389.36475 0 88700 -389.36475 -389.36475 1.6297808e-08 4.698522e-08 -8.8822111e-08 9.0730315e-08 -389.36475 0 88800 -389.36475 -389.36475 -5.3979608e-10 1.7679049e-09 4.013731e-09 -7.4010241e-09 -389.36475 0 88809 -389.36475 -389.36475 -3.4033421e-08 -5.1193082e-08 -4.4496263e-08 -6.4109188e-09 -389.36475 0 Loop time of 0.33423 on 1 procs for 626 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 = -389.36475062 -389.364751795 -389.364751795 Force two-norm initial, final = 0.0173071 8.2328e-11 Force max component initial, final = 0.0164001 6.08358e-11 Final line search alpha, max atom move = 1 6.08358e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28726 | 0.28726 | 0.28726 | 0.0 | 85.95 Neigh | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.18 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 3.31 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.14 Other | | 0.03479 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 88809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88809 -389.36443 -389.36443 4.1908644 17.656927 0.64795013 -5.7322839 -389.36443 0 88900 -389.36443 -389.36443 0.082651157 0.0041885388 0.23260225 0.011162681 -389.36443 0 89000 -389.36443 -389.36443 0.053061949 0.058157317 0.029067934 0.071960598 -389.36443 0 89100 -389.36443 -389.36443 0.00021154181 -0.00035449437 0.001122978 -0.00013385818 -389.36443 0 89200 -389.36443 -389.36443 1.6392869e-06 -1.1282462e-06 2.8901568e-06 3.1559502e-06 -389.36443 0 89300 -389.36443 -389.36443 7.7525847e-07 7.4937355e-07 3.3914059e-07 1.2372613e-06 -389.36443 0 89395 -389.36443 -389.36443 -1.2209214e-09 -1.8866966e-09 3.0548716e-08 -3.2324784e-08 -389.36443 0 Loop time of 0.312612 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 = -389.364425947 -389.364427166 -389.364427166 Force two-norm initial, final = 0.0222226 5.49125e-11 Force max component initial, final = 0.0209831 3.84148e-11 Final line search alpha, max atom move = 1 3.84148e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26865 | 0.26865 | 0.26865 | 0.0 | 85.94 Neigh | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.19 Comm | 0.010421 | 0.010421 | 0.010421 | 0.0 | 3.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.03245 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 89395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89395 -389.36408 -389.36408 5.0733684 21.537323 0.82919969 -7.1464178 -389.36408 0 89400 -389.36408 -389.36408 2.0342531 2.0774939 2.1490415 1.876224 -389.36408 0 89500 -389.36408 -389.36408 0.040798511 0.061639054 0.11110204 -0.050345565 -389.36408 0 89600 -389.36408 -389.36408 0.027812266 0.031271747 0.013751622 0.03841343 -389.36408 0 89700 -389.36408 -389.36408 0.0056424816 0.0049418184 0.011002509 0.00098311697 -389.36408 0 89800 -389.36408 -389.36408 -0.0019525019 -0.0019926451 -0.0022535399 -0.0016113208 -389.36408 0 89900 -389.36408 -389.36408 1.6221297e-06 1.6809376e-06 1.729603e-06 1.4558486e-06 -389.36408 0 90000 -389.36408 -389.36408 -2.3459974e-08 -2.292872e-08 -2.7690052e-08 -1.976115e-08 -389.36408 0 90065 -389.36408 -389.36408 2.3078541e-09 1.9939048e-09 2.3232227e-09 2.6064349e-09 -389.36408 0 Loop time of 0.358756 on 1 procs for 670 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 = -389.364076267 -389.36407765 -389.36407765 Force two-norm initial, final = 0.0270975 5.59936e-12 Force max component initial, final = 0.0255945 3.09751e-12 Final line search alpha, max atom move = 1 3.09751e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30816 | 0.30816 | 0.30816 | 0.0 | 85.90 Neigh | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.17 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 3.33 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03752 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90065 -389.36383 -389.36383 -24.441351 -46.788627 -3.9789663 -22.556458 -389.36383 0 90100 -389.36384 -389.36384 3.5437419 2.9905776 4.4185241 3.2221241 -389.36384 0 90200 -389.36384 -389.36384 0.024397019 0.024878963 0.021045545 0.02726655 -389.36384 0 90300 -389.36384 -389.36384 0.028690338 0.020688658 0.07230344 -0.0069210831 -389.36384 0 90332 -389.36384 -389.36384 0.00064714309 -6.0300589e-05 0.001304127 0.00069760284 -389.36384 0 Loop time of 0.143698 on 1 procs for 267 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 = -389.363832251 -389.363838522 -389.363838522 Force two-norm initial, final = 0.062111 2.62609e-06 Force max component initial, final = 0.0556027 1.54969e-06 Final line search alpha, max atom move = 1 1.54969e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12334 | 0.12334 | 0.12334 | 0.0 | 85.83 Neigh | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.40 Comm | 0.0047939 | 0.0047939 | 0.0047939 | 0.0 | 3.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.13 Other | | 0.01477 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 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 : 90332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90332 -389.36396 -389.36396 -31.150804 -64.948182 -3.7606693 -24.743561 -389.36396 0 90400 -389.36397 -389.36397 0.14012915 0.16591435 0.086049515 0.16842359 -389.36397 0 90500 -389.36397 -389.36397 0.15878238 0.29730108 0.13920785 0.039838213 -389.36397 0 90600 -389.36397 -389.36397 0.23911127 0.38350531 0.24278006 0.091048434 -389.36397 0 90700 -389.36397 -389.36397 -0.064503251 -0.059926602 -0.07702972 -0.056553431 -389.36397 0 90800 -389.36397 -389.36397 -2.0680593e-05 2.3460103e-05 7.9949833e-06 -9.3496865e-05 -389.36397 0 90900 -389.36397 -389.36397 -1.8199793e-06 -1.3987991e-05 6.8507681e-06 1.6772849e-06 -389.36397 0 91000 -389.36397 -389.36397 -1.2667362e-08 3.4182219e-09 -5.1367988e-08 9.94768e-09 -389.36397 0 91086 -389.36397 -389.36397 2.1622759e-08 -4.6853654e-09 5.3544958e-08 1.6008685e-08 -389.36397 0 Loop time of 0.405424 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363960964 -389.363970133 -389.363970133 Force two-norm initial, final = 0.0829566 7.3744e-11 Force max component initial, final = 0.07718 6.36236e-11 Final line search alpha, max atom move = 1 6.36236e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34705 | 0.34705 | 0.34705 | 0.0 | 85.60 Neigh | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.58 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 3.34 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.13 Other | | 0.04189 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 91086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91086 -389.36444 -389.36444 -24.172635 -52.036395 -0.88908306 -19.592427 -389.36444 0 91100 -389.36445 -389.36445 1.0600224 3.3283839 1.7823003 -1.930617 -389.36445 0 91200 -389.36445 -389.36445 0.046092746 -1.5435698 1.1815291 0.500319 -389.36445 0 91300 -389.36445 -389.36445 -1.5776908 -1.3113389 -1.776356 -1.6453776 -389.36445 0 91400 -389.36445 -389.36445 -0.19371596 -0.14608032 -0.17195125 -0.2631163 -389.36445 0 91500 -389.36445 -389.36445 -0.0139181 0.00060596624 -0.0049860778 -0.037374189 -389.36445 0 91600 -389.36445 -389.36445 0.00073386836 0.00071280925 0.00072601111 0.00076278472 -389.36445 0 91652 -389.36445 -389.36445 6.4976368e-05 4.8663286e-05 2.0070894e-05 0.00012619492 -389.36445 0 Loop time of 0.311384 on 1 procs for 566 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364444942 -389.364451398 -389.364451398 Force two-norm initial, final = 0.0662909 6.20051e-07 Force max component initial, final = 0.0618334 1.49951e-07 Final line search alpha, max atom move = 1 1.49951e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26483 | 0.26483 | 0.26483 | 0.0 | 85.05 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 1.16 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 3.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.14 Other | | 0.03206 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14284 Ave neighs/atom = 123.138 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 : 91652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91652 -389.36526 -389.36526 -18.762727 -42.466313 1.584564 -15.406433 -389.36526 0 91700 -389.36527 -389.36527 -0.0082670232 0.10468413 -0.10555243 -0.02393277 -389.36527 0 91800 -389.36527 -389.36527 1.486074 0.56985676 2.499049 1.3893162 -389.36527 0 91900 -389.36527 -389.36527 0.12006363 0.36300011 0.022584199 -0.025393436 -389.36527 0 92000 -389.36527 -389.36527 0.56314994 0.43523384 0.72029549 0.53392051 -389.36527 0 92100 -389.36527 -389.36527 -0.099578282 -0.073729372 -0.077397302 -0.14760817 -389.36527 0 92200 -389.36527 -389.36527 0.0052080097 -0.0058342009 0.030124662 -0.0086664325 -389.36527 0 92300 -389.36527 -389.36527 0.00010576607 0.00030614302 -0.00010618987 0.00011734507 -389.36527 0 92400 -389.36527 -389.36527 -0.00017727231 -0.00022339467 -0.00017613651 -0.00013228574 -389.36527 0 92500 -389.36527 -389.36527 4.4570335e-06 4.217142e-06 5.782232e-06 3.3717265e-06 -389.36527 0 92592 -389.36527 -389.36527 4.347145e-08 3.2707016e-08 5.8267874e-08 3.9439459e-08 -389.36527 0 Loop time of 0.499174 on 1 procs for 940 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 = -389.365262437 -389.365269856 -389.365269856 Force two-norm initial, final = 0.0539003 9.75003e-11 Force max component initial, final = 0.0504593 6.92254e-11 Final line search alpha, max atom move = 1 6.92254e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.14 Other | | 0.0513 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92592 -389.3664 -389.3664 -14.323068 -33.984138 3.658341 -12.643407 -389.3664 0 92600 -389.36641 -389.36641 0.27719706 -0.56363116 0.43782048 0.95740185 -389.36641 0 92700 -389.36641 -389.36641 2.6033709 2.2268387 3.7703778 1.8128961 -389.36641 0 92800 -389.36641 -389.36641 -0.77229515 -0.91474876 -1.5500053 0.14786865 -389.36641 0 92900 -389.36641 -389.36641 0.1959584 0.22543709 0.57352909 -0.21109098 -389.36641 0 93000 -389.36641 -389.36641 -0.15871436 -0.20989296 -0.10271827 -0.16353186 -389.36641 0 93100 -389.36641 -389.36641 -0.00089971212 -0.0013644983 -0.00065921366 -0.00067542436 -389.36641 0 93200 -389.36641 -389.36641 -0.0029439637 -0.0030870387 -0.0033711423 -0.0023737101 -389.36641 0 93300 -389.36641 -389.36641 1.4672087e-08 -2.3690127e-06 1.1608873e-06 1.2521416e-06 -389.36641 0 93400 -389.36641 -389.36641 4.9483219e-07 4.9592546e-07 5.4003134e-07 4.4853978e-07 -389.36641 0 93490 -389.36641 -389.36641 -5.458433e-09 -8.986645e-09 -1.1413597e-10 -7.2745179e-09 -389.36641 0 Loop time of 0.480197 on 1 procs for 898 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 = -389.366404529 -389.366409354 -389.366409354 Force two-norm initial, final = 0.0434786 1.88541e-11 Force max component initial, final = 0.0403769 1.0677e-11 Final line search alpha, max atom move = 1 1.0677e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41389 | 0.41389 | 0.41389 | 0.0 | 86.19 Neigh | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 3.27 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.14 Other | | 0.04927 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14310 ave 14310 max 14310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14310 Ave neighs/atom = 123.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93490 -389.36784 -389.36784 -10.603185 -26.363509 5.2366079 -10.682654 -389.36784 0 93500 -389.36784 -389.36784 -1.6170832 -2.0985162 -0.1504072 -2.6023263 -389.36784 0 93600 -389.36784 -389.36784 0.090087551 0.1050186 -1.2890704 1.4543145 -389.36784 0 93700 -389.36784 -389.36784 -0.1553954 0.21959835 -0.43971835 -0.24606621 -389.36784 0 93800 -389.36784 -389.36784 -0.030741485 -0.087418246 0.13354249 -0.1383487 -389.36784 0 93900 -389.36784 -389.36784 0.050981554 0.051249418 -0.034316109 0.13601135 -389.36784 0 94000 -389.36784 -389.36784 0.022140884 -0.036971313 0.087188131 0.016205835 -389.36784 0 94100 -389.36784 -389.36784 0.055984293 0.025391569 0.092640826 0.049920483 -389.36784 0 94200 -389.36784 -389.36784 0.00049301446 0.0015118866 0.00045935237 -0.00049219557 -389.36784 0 94300 -389.36784 -389.36784 0.0084287016 0.0069771426 0.02223004 -0.0039210778 -389.36784 0 94400 -389.36784 -389.36784 0.012811293 0.010505634 0.0097472698 0.018180975 -389.36784 0 94500 -389.36784 -389.36784 0.0038255609 0.0043655529 0.007233654 -0.00012252433 -389.36784 0 94600 -389.36784 -389.36784 -0.0072928648 -0.00085750372 -0.013371121 -0.0076499699 -389.36784 0 94700 -389.36784 -389.36784 6.5432406e-05 8.2344859e-05 0.00011368031 2.7204607e-07 -389.36784 0 94800 -389.36784 -389.36784 3.1532779e-07 4.2675689e-07 5.5350744e-07 -3.428097e-08 -389.36784 0 94900 -389.36784 -389.36784 8.7169907e-10 5.8369874e-10 1.2308394e-09 8.0055904e-10 -389.36784 0 94975 -389.36784 -389.36784 4.1310921e-09 4.6409631e-09 3.6841895e-09 4.0681237e-09 -389.36784 0 Loop time of 0.788778 on 1 procs for 1485 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 = -389.367839641 -389.36784292 -389.36784292 Force two-norm initial, final = 0.0345448 9.5817e-12 Force max component initial, final = 0.0313213 5.5137e-12 Final line search alpha, max atom move = 1 5.5137e-12 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68066 | 0.68066 | 0.68066 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 3.27 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.13 Other | | 0.08111 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14278 Ave neighs/atom = 123.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94975 -389.36954 -389.36954 -7.3293488 -19.444705 6.4791024 -9.0224436 -389.36954 0 95000 -389.36954 -389.36954 1.1899551 1.1815567 3.1612694 -0.77296063 -389.36954 0 95100 -389.36954 -389.36954 0.1481683 0.087003474 1.0063559 -0.64885447 -389.36954 0 95200 -389.36954 -389.36954 -0.089449525 -0.12497133 0.13264168 -0.27601893 -389.36954 0 95300 -389.36954 -389.36954 -0.22076688 -0.41546116 -0.15276324 -0.094076228 -389.36954 0 95400 -389.36954 -389.36954 0.092798403 0.086985014 0.098106643 0.093303552 -389.36954 0 95500 -389.36954 -389.36954 0.011827188 0.0088021064 0.016895918 0.0097835385 -389.36954 0 95600 -389.36954 -389.36954 1.0435356e-05 -5.5359251e-05 7.6486159e-05 1.0179159e-05 -389.36954 0 95700 -389.36954 -389.36954 2.0281579e-06 -2.4999999e-05 9.4637656e-06 2.1620707e-05 -389.36954 0 95716 -389.36954 -389.36954 -2.829447e-07 -2.3549248e-07 -2.8298807e-07 -3.3035354e-07 -389.36954 0 Loop time of 0.396204 on 1 procs for 741 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 = -389.369536917 -389.369539412 -389.369539412 Force two-norm initial, final = 0.0268009 1.34323e-09 Force max component initial, final = 0.0231007 3.92467e-10 Final line search alpha, max atom move = 1 3.92467e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34144 | 0.34144 | 0.34144 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013423 | 0.013423 | 0.013423 | 0.0 | 3.39 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.14 Other | | 0.04068 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 95716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95716 -389.37147 -389.37147 -4.1887195 -12.810354 7.6079128 -7.3637176 -389.37147 0 95800 -389.37147 -389.37147 0.10460194 -0.1726495 0.24883562 0.2376197 -389.37147 0 95900 -389.37147 -389.37147 -0.016613306 -0.015626521 -0.017890103 -0.016323295 -389.37147 0 96000 -389.37147 -389.37147 -0.00028253264 -0.00036213599 -0.00032142343 -0.00016403851 -389.37147 0 96100 -389.37147 -389.37147 -1.099218e-06 -1.2093992e-05 3.1910682e-05 -2.3114343e-05 -389.37147 0 96200 -389.37147 -389.37147 8.3146805e-07 7.754296e-07 6.5309402e-07 1.0658805e-06 -389.37147 0 96300 -389.37147 -389.37147 5.8877891e-10 1.2853345e-09 2.3777337e-10 2.4322882e-10 -389.37147 0 96323 -389.37147 -389.37147 -4.4712288e-09 -5.5428902e-09 -3.4493143e-09 -4.421482e-09 -389.37147 0 Loop time of 0.324033 on 1 procs for 607 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 = -389.371465253 -389.371467208 -389.371467208 Force two-norm initial, final = 0.0199666 1.45245e-11 Force max component initial, final = 0.0152186 6.5849e-12 Final line search alpha, max atom move = 1 6.5849e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27959 | 0.27959 | 0.27959 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 3.28 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.14 Other | | 0.03329 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 96323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96323 -389.37359 -389.37359 -1.128181 -6.4097277 8.6990485 -5.6738639 -389.37359 0 96400 -389.3736 -389.3736 -6.8964984e-05 0.0008946485 -0.005846161 0.0047446176 -389.3736 0 96500 -389.3736 -389.3736 -0.00052056597 -0.00088597729 0.0002008105 -0.00087653111 -389.3736 0 96600 -389.3736 -389.3736 -0.00041510545 -0.00013116301 -0.00086129536 -0.00025285797 -389.3736 0 96631 -389.3736 -389.3736 1.6318864e-06 1.6447779e-05 3.0605533e-05 -4.2157653e-05 -389.3736 0 Loop time of 0.164372 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373594008 -389.373595586 -389.373595586 Force two-norm initial, final = 0.0147569 1.69994e-07 Force max component initial, final = 0.0103342 5.00827e-08 Final line search alpha, max atom move = 1 5.00827e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14192 | 0.14192 | 0.14192 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053318 | 0.0053318 | 0.0053318 | 0.0 | 3.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.14 Other | | 0.01687 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 96631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96631 -389.37589 -389.37589 2.0175284 -0.14538715 9.951907 -3.7539346 -389.37589 0 96700 -389.37589 -389.37589 0.30345695 0.66484856 0.30254744 -0.05702515 -389.37589 0 96800 -389.37589 -389.37589 0.040197018 0.026781905 0.072157888 0.021651259 -389.37589 0 96900 -389.37589 -389.37589 0.063106784 0.012077454 0.15909606 0.018146837 -389.37589 0 97000 -389.37589 -389.37589 0.015869594 0.10354285 0.047776778 -0.10371085 -389.37589 0 97100 -389.37589 -389.37589 0.013034877 0.0017779587 0.016460796 0.020865876 -389.37589 0 97200 -389.37589 -389.37589 3.6451476e-05 -0.00016426268 3.2051961e-06 0.00027041191 -389.37589 0 97300 -389.37589 -389.37589 -3.448663e-05 2.0955859e-05 0.00016686433 -0.00029128008 -389.37589 0 97400 -389.37589 -389.37589 -8.7681245e-08 -1.0445528e-06 7.3791107e-08 7.07718e-07 -389.37589 0 97500 -389.37589 -389.37589 -1.9202203e-08 -1.579775e-08 -2.8634272e-08 -1.3174587e-08 -389.37589 0 97597 -389.37589 -389.37589 2.3436003e-09 1.3939361e-09 7.033447e-09 -1.3965821e-09 -389.37589 0 Loop time of 0.51583 on 1 procs for 966 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 = -389.375893092 -389.375894441 -389.375894441 Force two-norm initial, final = 0.012898 8.92886e-12 Force max component initial, final = 0.0118225 8.35529e-12 Final line search alpha, max atom move = 1 8.35529e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44463 | 0.44463 | 0.44463 | 0.0 | 86.20 Neigh | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Comm | 0.016851 | 0.016851 | 0.016851 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.14 Other | | 0.05292 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 97597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97597 -389.37833 -389.37833 4.8196961 5.6186937 10.782825 -1.9424306 -389.37833 0 97600 -389.37833 -389.37833 1.8996072 1.96478 1.9762424 1.7577992 -389.37833 0 97700 -389.37833 -389.37833 -0.37446011 -0.53926594 -0.084429484 -0.49968492 -389.37833 0 97800 -389.37833 -389.37833 -0.25282215 -0.32067581 -0.29023589 -0.14755475 -389.37833 0 97900 -389.37833 -389.37833 -0.024004064 -0.033052405 -0.046092864 0.0071330756 -389.37833 0 98000 -389.37833 -389.37833 -0.023845354 -0.020095893 -0.10463937 0.053199201 -389.37833 0 98100 -389.37833 -389.37833 -0.0010186482 -0.00093314736 -0.0012269767 -0.00089582067 -389.37833 0 98159 -389.37833 -389.37833 5.6784133e-06 1.677196e-05 2.8636999e-05 -2.8373718e-05 -389.37833 0 Loop time of 0.300288 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378333176 -389.378334438 -389.378334438 Force two-norm initial, final = 0.0148473 7.26093e-08 Force max component initial, final = 0.0128095 3.4019e-08 Final line search alpha, max atom move = 1 3.4019e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25873 | 0.25873 | 0.25873 | 0.0 | 86.16 Neigh | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.19 Comm | 0.0097926 | 0.0097926 | 0.0097926 | 0.0 | 3.26 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.14 Other | | 0.03072 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 98159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98159 -389.38089 -389.38089 6.8645725 10.628889 10.669732 -0.70490263 -389.38089 0 98200 -389.38089 -389.38089 0.99814622 1.7996214 0.62245128 0.57236598 -389.38089 0 98300 -389.38089 -389.38089 0.003269896 -0.0021649606 0.0097072853 0.0022673633 -389.38089 0 98400 -389.38089 -389.38089 0.0012035994 -0.0018598409 -0.0023629779 0.0078336169 -389.38089 0 98416 -389.38089 -389.38089 0.00072198961 0.0047355363 0.00026551135 -0.0028350788 -389.38089 0 Loop time of 0.137582 on 1 procs for 257 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 = -389.380890414 -389.380891694 -389.380891694 Force two-norm initial, final = 0.0180954 1.32921e-05 Force max component initial, final = 0.0126751 5.62555e-06 Final line search alpha, max atom move = 1 5.62555e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11826 | 0.11826 | 0.11826 | 0.0 | 85.96 Neigh | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.44 Comm | 0.004503 | 0.004503 | 0.004503 | 0.0 | 3.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.15 Other | | 0.01399 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 98416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98416 -389.38355 -389.38355 8.3951004 15.103784 9.9066299 0.17488762 -389.38355 0 98500 -389.38355 -389.38355 0.02795303 0.01546212 0.030144129 0.038252842 -389.38355 0 98600 -389.38355 -389.38355 0.089886934 0.1083982 0.10748993 0.053772664 -389.38355 0 98700 -389.38355 -389.38355 0.010393355 0.0056947391 0.015269466 0.01021586 -389.38355 0 98800 -389.38355 -389.38355 0.0057696398 -0.023996786 0.012750053 0.028555653 -389.38355 0 98900 -389.38355 -389.38355 -0.00029108032 -0.00049602299 -0.00023687174 -0.00014034624 -389.38355 0 99000 -389.38355 -389.38355 4.0757092e-06 4.3520671e-06 4.3475675e-06 3.5274931e-06 -389.38355 0 99100 -389.38355 -389.38355 -3.4176062e-08 -1.1691016e-07 5.4987464e-08 -4.0605492e-08 -389.38355 0 99200 -389.38355 -389.38355 4.3471261e-09 -1.0671721e-08 1.619137e-08 7.5217285e-09 -389.38355 0 99300 -389.38355 -389.38355 5.2695399e-10 1.4862958e-09 3.1344113e-10 -2.1887492e-10 -389.38355 0 Loop time of 0.472906 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383545487 -389.383546842 -389.383546842 Force two-norm initial, final = 0.0216192 2.27641e-12 Force max component initial, final = 0.0179426 1.76563e-12 Final line search alpha, max atom move = 1 1.76563e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40699 | 0.40699 | 0.40699 | 0.0 | 86.06 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.24 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.13 Other | | 0.04857 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99300 -389.38628 -389.38628 9.9525078 19.459149 9.2110291 1.1873455 -389.38628 0 99400 -389.38628 -389.38628 -0.059233955 -0.06244908 -0.072984368 -0.042268418 -389.38628 0 99500 -389.38628 -389.38628 -0.056283244 -0.067764932 -0.03863864 -0.062446159 -389.38628 0 99600 -389.38628 -389.38628 -0.074110744 -0.081502189 -0.052249037 -0.088581006 -389.38628 0 99700 -389.38628 -389.38628 -0.05741648 -0.040290966 -0.0094688387 -0.12248964 -389.38628 0 99800 -389.38628 -389.38628 -0.00046344695 0.0043476124 -0.0062102056 0.00047225233 -389.38628 0 99900 -389.38628 -389.38628 6.495183e-05 8.8108373e-05 4.9024112e-05 5.7723005e-05 -389.38628 0 100000 -389.38628 -389.38628 1.6878406e-06 -8.5501812e-06 -1.9599403e-06 1.5573643e-05 -389.38628 0 100100 -389.38628 -389.38628 -7.1899773e-08 -6.7330155e-08 -7.5583363e-08 -7.2785801e-08 -389.38628 0 100200 -389.38628 -389.38628 -3.0597675e-08 -1.2338922e-08 -6.319112e-08 -1.6262983e-08 -389.38628 0 100219 -389.38628 -389.38628 8.4920425e-10 1.8847241e-09 -1.1708625e-09 1.8337512e-09 -389.38628 0 Loop time of 0.489962 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386281158 -389.386282639 -389.386282639 Force two-norm initial, final = 0.0257572 6.53844e-12 Force max component initial, final = 0.0231167 2.23894e-12 Final line search alpha, max atom move = 1 2.23894e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42177 | 0.42177 | 0.42177 | 0.0 | 86.08 Neigh | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.24 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.05017 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100219 -389.38908 -389.38908 11.493474 23.68088 8.564511 2.2350319 -389.38908 0 100300 -389.38908 -389.38908 0.017476703 0.019112973 0.0023145716 0.031002564 -389.38908 0 100400 -389.38908 -389.38908 0.0052934719 0.014217888 -0.029055897 0.030718425 -389.38908 0 100500 -389.38908 -389.38908 0.0018020547 0.0012316576 0.0040926741 8.1832319e-05 -389.38908 0 100600 -389.38908 -389.38908 3.2433979e-06 -6.7948197e-05 -1.5439727e-05 9.3118118e-05 -389.38908 0 100700 -389.38908 -389.38908 -2.2853062e-09 7.1566021e-09 -1.8136741e-08 4.1242206e-09 -389.38908 0 100800 -389.38908 -389.38908 -2.0587025e-08 -1.7121181e-08 -2.5462651e-08 -1.9177243e-08 -389.38908 0 100900 -389.38908 -389.38908 1.8816061e-08 3.2422559e-08 6.9280354e-09 1.7097589e-08 -389.38908 0 100955 -389.38908 -389.38908 6.6064691e-09 1.0082902e-08 8.3517325e-09 1.384773e-09 -389.38908 0 Loop time of 0.393324 on 1 procs for 736 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 = -389.389079977 -389.389081637 -389.389081637 Force two-norm initial, final = 0.0301652 1.61458e-11 Force max component initial, final = 0.028132 1.19779e-11 Final line search alpha, max atom move = 1 1.19779e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33894 | 0.33894 | 0.33894 | 0.0 | 86.17 Neigh | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.15 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 3.27 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.0404 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 100955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100955 -389.39192 -389.39192 13.002331 27.76509 7.8746544 3.3672485 -389.39192 0 101000 -389.39193 -389.39193 -0.063615857 0.0001551326 -0.11235373 -0.078648976 -389.39193 0 101100 -389.39193 -389.39193 0.073851465 0.12711747 0.081363958 0.013072964 -389.39193 0 101200 -389.39193 -389.39193 0.011096279 0.010345736 -0.0090660454 0.032009147 -389.39193 0 101300 -389.39193 -389.39193 0.0040908529 0.0022981491 0.0095170007 0.00045740883 -389.39193 0 101400 -389.39193 -389.39193 -9.883631e-05 -0.00010142701 -0.00011515661 -7.9925313e-05 -389.39193 0 101500 -389.39193 -389.39193 -1.2600889e-07 -1.7389471e-07 -2.311593e-07 2.7027343e-08 -389.39193 0 101600 -389.39193 -389.39193 2.7976151e-08 2.2261517e-08 2.5792156e-08 3.5874779e-08 -389.39193 0 101700 -389.39193 -389.39193 2.2723273e-08 2.90676e-08 7.2608929e-08 -3.3506709e-08 -389.39193 0 101756 -389.39193 -389.39193 -7.133372e-10 5.45242e-09 2.5999122e-09 -1.0192344e-08 -389.39193 0 Loop time of 0.426866 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 = -389.391924968 -389.391926878 -389.391926878 Force two-norm initial, final = 0.0346467 1.48121e-11 Force max component initial, final = 0.0329842 1.21086e-11 Final line search alpha, max atom move = 1 1.21086e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36783 | 0.36783 | 0.36783 | 0.0 | 86.17 Neigh | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.14 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 3.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.13 Other | | 0.0438 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 101756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101756 -389.3948 -389.3948 14.572583 31.79654 7.1373152 4.7838953 -389.3948 0 101800 -389.3948 -389.3948 0.12451809 -0.047077445 0.012343775 0.40828794 -389.3948 0 101900 -389.3948 -389.3948 -0.0030456934 0.008259631 -0.0029457426 -0.014450969 -389.3948 0 102000 -389.3948 -389.3948 0.0085691351 0.010407512 0.011799878 0.0035000154 -389.3948 0 102100 -389.3948 -389.3948 -4.7673292e-05 -4.5079645e-05 -5.4704576e-05 -4.3235655e-05 -389.3948 0 102200 -389.3948 -389.3948 4.7147078e-08 1.4835102e-06 -3.8856709e-06 2.5436019e-06 -389.3948 0 102234 -389.3948 -389.3948 -2.2087462e-07 3.7254212e-07 -2.6022305e-07 -7.7494294e-07 -389.3948 0 Loop time of 0.254864 on 1 procs for 478 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 = -389.394800148 -389.394802418 -389.394802418 Force two-norm initial, final = 0.0392611 1.0997e-09 Force max component initial, final = 0.0377738 9.20646e-10 Final line search alpha, max atom move = 1 9.20646e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 86.10 Neigh | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.22 Comm | 0.0083623 | 0.0083623 | 0.0083623 | 0.0 | 3.28 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.14 Other | | 0.02607 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 102234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102234 -389.39769 -389.39769 16.133846 35.583826 6.4040075 6.413704 -389.39769 0 102300 -389.39769 -389.39769 -0.0011521036 -0.044975509 -0.022947216 0.064466414 -389.39769 0 102400 -389.39769 -389.39769 -0.00012312715 -0.0032440444 0.00068535912 0.0021893038 -389.39769 0 102500 -389.39769 -389.39769 2.2901424e-05 9.6383988e-05 -3.2002795e-05 4.3230791e-06 -389.39769 0 102600 -389.39769 -389.39769 1.8490321e-08 1.415879e-08 6.0557558e-08 -1.9245385e-08 -389.39769 0 102700 -389.39769 -389.39769 -1.5440389e-07 -1.6084701e-07 -1.5254659e-07 -1.4981806e-07 -389.39769 0 102759 -389.39769 -389.39769 2.5316807e-09 1.0400635e-08 1.0157089e-08 -1.2962682e-08 -389.39769 0 Loop time of 0.281118 on 1 procs for 525 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 = -389.397690382 -389.397693124 -389.397693124 Force two-norm initial, final = 0.0437648 3.29552e-11 Force max component initial, final = 0.0422735 1.54001e-11 Final line search alpha, max atom move = 1 1.54001e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24263 | 0.24263 | 0.24263 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092003 | 0.0092003 | 0.0092003 | 0.0 | 3.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.13 Other | | 0.02888 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14318 ave 14318 max 14318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14318 Ave neighs/atom = 123.431 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 : 102759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102759 -389.40059 -389.40059 16.754827 37.085604 5.4866776 7.6921998 -389.40059 0 102800 -389.40059 -389.40059 0.0036241227 0.090412729 0.065545597 -0.14508596 -389.40059 0 102900 -389.40059 -389.40059 -0.00098419892 -0.024637048 0.051546724 -0.029862272 -389.40059 0 103000 -389.40059 -389.40059 0.0031079985 0.0025030919 0.0027656772 0.0040552264 -389.40059 0 103100 -389.40059 -389.40059 -0.00011427753 0.00046251969 -0.00087421609 6.8863805e-05 -389.40059 0 103200 -389.40059 -389.40059 -1.5908007e-06 -1.6809211e-06 -1.7190048e-06 -1.3724762e-06 -389.40059 0 103300 -389.40059 -389.40059 1.2388042e-08 6.8175391e-09 5.0228502e-08 -1.9881916e-08 -389.40059 0 103301 -389.40059 -389.40059 6.0123273e-09 8.9671734e-09 1.6089743e-09 7.4608342e-09 -389.40059 0 Loop time of 0.289182 on 1 procs for 542 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 = -389.400586179 -389.400589293 -389.400589293 Force two-norm initial, final = 0.0456193 1.59833e-11 Force max component initial, final = 0.0440582 1.06529e-11 Final line search alpha, max atom move = 1 1.06529e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24951 | 0.24951 | 0.24951 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094185 | 0.0094185 | 0.0094185 | 0.0 | 3.26 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.16 Other | | 0.02974 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103301 -389.40349 -389.40349 16.710444 37.096923 4.4493491 8.5850581 -389.40349 0 103400 -389.40349 -389.40349 0.073151796 -0.053220751 0.16801387 0.10466227 -389.40349 0 103500 -389.40349 -389.40349 0.028107041 0.075429585 -0.021862431 0.030753968 -389.40349 0 103600 -389.40349 -389.40349 0.00814509 0.011446917 0.0069205594 0.0060677933 -389.40349 0 103700 -389.40349 -389.40349 -1.2595969e-05 0.00035187196 -0.0001501334 -0.00023952647 -389.40349 0 103800 -389.40349 -389.40349 1.5841893e-07 5.6922938e-07 -1.140702e-07 2.009762e-08 -389.40349 0 103900 -389.40349 -389.40349 1.819918e-10 3.0782283e-08 -4.0930696e-08 1.0694389e-08 -389.40349 0 104000 -389.40349 -389.40349 2.6400378e-09 -2.795582e-09 4.1935555e-09 6.5221398e-09 -389.40349 0 104022 -389.40349 -389.40349 -2.3191513e-09 1.5020394e-09 -5.2818414e-09 -3.1776519e-09 -389.40349 0 Loop time of 0.383646 on 1 procs for 721 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 = -389.403487954 -389.403491314 -389.403491314 Force two-norm initial, final = 0.0457101 8.14945e-12 Force max component initial, final = 0.0440723 6.27517e-12 Final line search alpha, max atom move = 1 6.27517e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33114 | 0.33114 | 0.33114 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 3.28 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.14 Other | | 0.03929 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104022 -389.4064 -389.4064 16.497921 37.184694 3.2608455 9.0482234 -389.4064 0 104100 -389.4064 -389.4064 0.18841149 -0.19152158 0.41981741 0.33693864 -389.4064 0 104200 -389.4064 -389.4064 0.0065295564 -0.21418721 0.13332745 0.10044842 -389.4064 0 104300 -389.4064 -389.4064 0.014073011 -0.035410169 0.043957458 0.033671744 -389.4064 0 104400 -389.4064 -389.4064 0.00023612183 -0.0001568317 0.00078288165 8.2315537e-05 -389.4064 0 104500 -389.4064 -389.4064 -0.00064288258 -0.0012555253 -0.0004075833 -0.00026553914 -389.4064 0 104600 -389.4064 -389.4064 -1.9734808e-05 -2.3222306e-05 -1.9572154e-05 -1.6409963e-05 -389.4064 0 104646 -389.4064 -389.4064 1.4819234e-07 1.4625921e-06 2.6989545e-07 -1.2879105e-06 -389.4064 0 Loop time of 0.332641 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406397134 -389.406400641 -389.406400641 Force two-norm initial, final = 0.0458002 2.74522e-09 Force max component initial, final = 0.0441773 1.73759e-09 Final line search alpha, max atom move = 1 1.73759e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28695 | 0.28695 | 0.28695 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 3.28 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.14 Other | | 0.03425 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104646 -389.40931 -389.40931 16.261365 37.257626 2.0555823 9.4708868 -389.40931 0 104700 -389.40932 -389.40932 -0.018926992 -0.043099228 0.035323207 -0.049004956 -389.40932 0 104800 -389.40932 -389.40932 0.0010455362 0.0007764067 0.0019550479 0.00040515406 -389.40932 0 104900 -389.40932 -389.40932 1.1868923e-05 7.9121902e-05 -3.6184468e-05 -7.3306642e-06 -389.40932 0 105000 -389.40932 -389.40932 3.3269313e-08 -6.204261e-07 2.1055442e-07 5.0967962e-07 -389.40932 0 105100 -389.40932 -389.40932 2.6855725e-08 3.1156211e-09 3.3837041e-08 4.3614513e-08 -389.40932 0 105194 -389.40932 -389.40932 1.1800507e-08 5.8076338e-08 3.9369882e-09 -2.6611804e-08 -389.40932 0 Loop time of 0.291688 on 1 procs for 548 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 = -389.409314616 -389.409318267 -389.409318267 Force two-norm initial, final = 0.0459101 7.71272e-11 Force max component initial, final = 0.0442646 6.89969e-11 Final line search alpha, max atom move = 1 6.89969e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2517 | 0.2517 | 0.2517 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095091 | 0.0095091 | 0.0095091 | 0.0 | 3.26 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.14 Other | | 0.03001 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105194 -389.41224 -389.41224 16.046108 37.327588 0.86986245 9.9408738 -389.41224 0 105200 -389.41224 -389.41224 -2.4469811 -0.56714973 -3.9914476 -2.7823459 -389.41224 0 105300 -389.41225 -389.41225 -0.04188638 0.051425075 -0.045624499 -0.13145972 -389.41225 0 105400 -389.41225 -389.41225 -0.066063793 -0.058328876 -0.069253305 -0.070609199 -389.41225 0 105500 -389.41225 -389.41225 -0.067107273 -0.067693695 -0.070586454 -0.06304167 -389.41225 0 105600 -389.41225 -389.41225 -0.0040791981 -0.069424719 0.059989943 -0.0028028177 -389.41225 0 105651 -389.41225 -389.41225 0.0046612671 -0.0016729621 0.0085316262 0.0071251372 -389.41225 0 Loop time of 0.243577 on 1 procs for 457 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 = -389.412241455 -389.412245271 -389.412245271 Force two-norm initial, final = 0.0460826 1.34369e-05 Force max component initial, final = 0.0443484 1.01366e-05 Final line search alpha, max atom move = 1 1.01366e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21026 | 0.21026 | 0.21026 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079629 | 0.0079629 | 0.0079629 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.14 Other | | 0.02495 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105651 -389.41518 -389.41518 15.890582 37.399401 -0.26245967 10.534805 -389.41518 0 105700 -389.41518 -389.41518 -0.43835209 -0.38722514 -0.60085524 -0.3269759 -389.41518 0 105800 -389.41518 -389.41518 -0.0051716626 0.0028501588 -0.00730585 -0.011059296 -389.41518 0 105900 -389.41518 -389.41518 -0.0029130523 0.00043668713 -0.0070304977 -0.0021453464 -389.41518 0 106000 -389.41518 -389.41518 -0.00055992116 -0.00069948853 -0.00054611936 -0.00043415559 -389.41518 0 106100 -389.41518 -389.41518 1.5522174e-06 -2.5621428e-06 -1.6438907e-06 8.8626858e-06 -389.41518 0 106200 -389.41518 -389.41518 -9.5492197e-09 -2.3654616e-08 -2.2998469e-08 1.8005426e-08 -389.41518 0 106300 -389.41518 -389.41518 -7.6733096e-09 -8.3498289e-09 -7.8179397e-09 -6.8521601e-09 -389.41518 0 106379 -389.41518 -389.41518 5.0184923e-09 7.4410805e-09 4.7397469e-09 2.8746495e-09 -389.41518 0 Loop time of 0.3875 on 1 procs for 728 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 = -389.415178798 -389.415182821 -389.415182821 Force two-norm initial, final = 0.0463478 1.31562e-11 Force max component initial, final = 0.0444344 8.84055e-12 Final line search alpha, max atom move = 1 8.84055e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33442 | 0.33442 | 0.33442 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 3.28 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.03976 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106379 -389.41813 -389.41813 15.495697 36.90508 -1.3417798 10.923792 -389.41813 0 106400 -389.41813 -389.41813 -0.079435962 -0.97014959 0.41212888 0.31971282 -389.41813 0 106500 -389.41813 -389.41813 -0.038591032 -0.062442927 -0.034875711 -0.018454458 -389.41813 0 106600 -389.41813 -389.41813 -0.00025773837 0.00036366671 -0.00022920924 -0.0009076726 -389.41813 0 106700 -389.41813 -389.41813 -5.1620175e-05 -5.7065371e-05 -4.594812e-05 -5.1847035e-05 -389.41813 0 106800 -389.41813 -389.41813 9.2313759e-07 9.5105397e-07 9.4808636e-07 8.7027245e-07 -389.41813 0 106900 -389.41813 -389.41813 8.7796677e-08 8.2371732e-08 6.1011741e-08 1.2000656e-07 -389.41813 0 106982 -389.41813 -389.41813 2.2384618e-09 9.3917537e-09 3.0524027e-10 -2.9816087e-09 -389.41813 0 Loop time of 0.321749 on 1 procs for 603 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 = -389.418127795 -389.41813195 -389.41813195 Force two-norm initial, final = 0.045946 2.38985e-11 Force max component initial, final = 0.0438477 1.11583e-11 Final line search alpha, max atom move = 1 1.11583e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2777 | 0.2777 | 0.2777 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 3.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.14 Other | | 0.03301 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106982 -389.42108 -389.42108 14.160845 34.568958 -2.3494109 10.262987 -389.42108 0 107000 -389.42108 -389.42108 -1.5116758 -0.70614605 -2.2360373 -1.592844 -389.42108 0 107100 -389.42108 -389.42108 0.018294324 0.054367235 -0.013256387 0.013772123 -389.42108 0 107200 -389.42108 -389.42108 -0.0030038033 -0.0029945222 -0.0030354339 -0.0029814539 -389.42108 0 107300 -389.42108 -389.42108 9.4801169e-05 0.00010001953 9.6565071e-05 8.7818902e-05 -389.42108 0 107400 -389.42108 -389.42108 -4.2932678e-08 2.6705317e-07 -2.7593903e-07 -1.1991217e-07 -389.42108 0 107500 -389.42108 -389.42108 4.5330092e-08 4.4191603e-08 4.9414098e-08 4.2384575e-08 -389.42108 0 Loop time of 0.275598 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 = -389.421079448 -389.421083357 -389.421083357 Force two-norm initial, final = 0.043129 1.10973e-10 Force max component initial, final = 0.0410728 5.87128e-11 Final line search alpha, max atom move = 1 5.87128e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23784 | 0.23784 | 0.23784 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 3.29 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.13 Other | | 0.02828 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107500 -389.42402 -389.42402 12.744034 31.960988 -3.2772425 9.5483568 -389.42402 0 107600 -389.42402 -389.42402 -0.072129307 -0.023829584 -0.15686129 -0.035697043 -389.42402 0 107700 -389.42402 -389.42402 -0.1061355 -0.052715514 -0.097848585 -0.16784241 -389.42402 0 107766 -389.42402 -389.42402 -0.013764226 -0.029573938 -0.0068728679 -0.0048458729 -389.42402 0 Loop time of 0.14158 on 1 procs for 266 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424017226 -389.424020905 -389.424020905 Force two-norm initial, final = 0.040029 7.87722e-05 Force max component initial, final = 0.0379747 3.51376e-05 Final line search alpha, max atom move = 1 3.51376e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12216 | 0.12216 | 0.12216 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046642 | 0.0046642 | 0.0046642 | 0.0 | 3.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.13 Other | | 0.01455 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107766 -389.42693 -389.42693 11.451267 29.388221 -4.1330017 9.0985808 -389.42693 0 107800 -389.42693 -389.42693 0.2478409 0.29658217 0.22653795 0.22040259 -389.42693 0 107900 -389.42693 -389.42693 0.17559983 0.27228947 0.1201003 0.13440973 -389.42693 0 108000 -389.42693 -389.42693 0.052626482 0.039699009 0.068187488 0.049992951 -389.42693 0 108100 -389.42693 -389.42693 0.062121969 0.075928868 0.096824716 0.013612322 -389.42693 0 108200 -389.42693 -389.42693 -0.0011306322 -0.0002610817 -0.00187371 -0.001257105 -389.42693 0 108300 -389.42693 -389.42693 -9.1875819e-06 -5.7769798e-05 7.9224773e-05 -4.901772e-05 -389.42693 0 108400 -389.42693 -389.42693 -2.2036184e-07 -2.3545296e-07 -2.1549051e-07 -2.1014205e-07 -389.42693 0 108500 -389.42693 -389.42693 -3.0345572e-08 -2.2292515e-08 -4.0522383e-08 -2.8221819e-08 -389.42693 0 108510 -389.42693 -389.42693 2.4661347e-09 1.1640857e-09 2.6042069e-09 3.6301114e-09 -389.42693 0 Loop time of 0.396603 on 1 procs for 744 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 = -389.426925026 -389.42692851 -389.42692851 Force two-norm initial, final = 0.0371037 7.74066e-12 Force max component initial, final = 0.0349182 4.31326e-12 Final line search alpha, max atom move = 1 4.31326e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34211 | 0.34211 | 0.34211 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 3.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.13 Other | | 0.04086 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108510 -389.42979 -389.42979 10.460295 27.086719 -4.8896784 9.1838439 -389.42979 0 108600 -389.42979 -389.42979 -0.0015963471 -0.01121111 0.00052227883 0.00589979 -389.42979 0 108700 -389.42979 -389.42979 0.00014531561 -0.00021075568 0.0005763305 7.0372001e-05 -389.42979 0 108800 -389.42979 -389.42979 2.034078e-05 9.6169753e-06 3.15821e-05 1.9823264e-05 -389.42979 0 108900 -389.42979 -389.42979 7.8188869e-08 -1.2496336e-06 -1.1751181e-06 2.6593183e-06 -389.42979 0 109000 -389.42979 -389.42979 -1.4925745e-08 -6.5367935e-09 -2.6857944e-08 -1.1382497e-08 -389.42979 0 109062 -389.42979 -389.42979 8.7543563e-10 -4.8852617e-09 -1.8545298e-09 9.3660984e-09 -389.42979 0 Loop time of 0.293726 on 1 procs for 552 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 = -389.429785684 -389.429789183 -389.429789183 Force two-norm initial, final = 0.0347301 1.29632e-11 Force max component initial, final = 0.032184 1.11288e-11 Final line search alpha, max atom move = 1 1.11288e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25347 | 0.25347 | 0.25347 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096412 | 0.0096412 | 0.0096412 | 0.0 | 3.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.13 Other | | 0.03019 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 109062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109062 -389.43258 -389.43258 9.8021346 25.064902 -5.5763198 9.9178217 -389.43258 0 109100 -389.43258 -389.43258 -0.75963919 -2.1809047 -0.15226989 0.05425698 -389.43258 0 109200 -389.43258 -389.43258 -0.081424952 -0.059564352 -0.087021101 -0.097689402 -389.43258 0 109300 -389.43258 -389.43258 -0.067612255 -0.086203294 -0.046821017 -0.069812456 -389.43258 0 109400 -389.43258 -389.43258 -0.071707244 -0.033804008 -0.11547163 -0.065846091 -389.43258 0 109500 -389.43258 -389.43258 0.00025740174 -0.0039131236 0.0022788668 0.002406462 -389.43258 0 109516 -389.43258 -389.43258 6.8484112e-05 0.0027589499 -0.013100543 0.010547046 -389.43258 0 Loop time of 0.241443 on 1 procs for 454 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432579314 -389.432582928 -389.432582928 Force two-norm initial, final = 0.0329908 2.05753e-05 Force max component initial, final = 0.029782 1.55664e-05 Final line search alpha, max atom move = 1 1.55664e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20824 | 0.20824 | 0.20824 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079112 | 0.0079112 | 0.0079112 | 0.0 | 3.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.15 Other | | 0.02488 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 109516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109516 -389.43529 -389.43529 9.2914065 23.084573 -6.0960857 10.885732 -389.43529 0 109600 -389.43529 -389.43529 -0.037041366 0.093013323 -0.089974158 -0.11416326 -389.43529 0 109700 -389.43529 -389.43529 -0.010102904 -0.089019739 0.0085286721 0.050182354 -389.43529 0 109800 -389.43529 -389.43529 -0.038035317 -0.037550548 -0.039332974 -0.037222427 -389.43529 0 109900 -389.43529 -389.43529 -6.894196e-05 0.00017633671 -0.00021284868 -0.00017031391 -389.43529 0 110000 -389.43529 -389.43529 -3.3591622e-07 -2.1086386e-07 1.6110728e-06 -2.4079576e-06 -389.43529 0 110100 -389.43529 -389.43529 -3.789591e-08 -6.0731199e-08 4.6631052e-07 -5.1926705e-07 -389.43529 0 110200 -389.43529 -389.43529 -7.5913456e-09 -2.9143867e-08 1.4150553e-08 -7.7807237e-09 -389.43529 0 110300 -389.43529 -389.43529 8.6216965e-10 -2.0893e-10 1.2530924e-10 2.6701297e-09 -389.43529 0 110394 -389.43529 -389.43529 -2.4668638e-10 -2.2775587e-10 -3.1747187e-10 -1.9483139e-10 -389.43529 0 Loop time of 0.471288 on 1 procs for 878 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 = -389.435285294 -389.435289077 -389.435289077 Force two-norm initial, final = 0.0314956 8.92574e-13 Force max component initial, final = 0.0274292 3.77233e-13 Final line search alpha, max atom move = 1 3.77233e-13 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40677 | 0.40677 | 0.40677 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 3.28 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.13 Other | | 0.04833 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 110394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110394 -389.43788 -389.43788 8.9288405 21.157179 -6.4257403 12.055082 -389.43788 0 110400 -389.43789 -389.43789 -1.6412321 1.0904557 -5.3788544 -0.63529768 -389.43789 0 110500 -389.43789 -389.43789 0.0083882168 0.0053249016 0.011835295 0.0080044537 -389.43789 0 110600 -389.43789 -389.43789 0.0096325606 0.0079910196 0.0098449286 0.011061734 -389.43789 0 110700 -389.43789 -389.43789 0.0011201007 -0.004338509 0.0043104409 0.0033883703 -389.43789 0 110800 -389.43789 -389.43789 6.1941291e-05 -0.00023728742 0.00043311448 -1.0003194e-05 -389.43789 0 110900 -389.43789 -389.43789 2.6037885e-09 6.0261135e-10 -4.4213047e-09 1.1630059e-08 -389.43789 0 110975 -389.43789 -389.43789 -5.7736076e-09 -5.5451982e-09 -5.2023154e-09 -6.5733092e-09 -389.43789 0 Loop time of 0.309034 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 = -389.437884422 -389.437888439 -389.437888439 Force two-norm initial, final = 0.0302744 2.29206e-11 Force max component initial, final = 0.0251394 7.81056e-12 Final line search alpha, max atom move = 1 7.81056e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 3.26 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.14 Other | | 0.03187 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 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 : 110975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110975 -389.44036 -389.44036 8.6112622 19.182513 -6.6941798 13.345453 -389.44036 0 111000 -389.44036 -389.44036 0.59615438 0.62239964 0.62095306 0.54511045 -389.44036 0 111100 -389.44036 -389.44036 -0.03502572 0.00014030201 -0.074568593 -0.030648869 -389.44036 0 111200 -389.44036 -389.44036 -0.014786771 -0.036052055 0.0069347874 -0.015243046 -389.44036 0 111300 -389.44036 -389.44036 0.00021272187 -0.0081027408 0.00044528605 0.0082956203 -389.44036 0 111400 -389.44036 -389.44036 -0.0001029102 -8.1202828e-05 -0.00015300209 -7.4525681e-05 -389.44036 0 111500 -389.44036 -389.44036 -2.1094771e-06 1.92417e-05 -6.1047904e-07 -2.4959653e-05 -389.44036 0 111600 -389.44036 -389.44036 1.4948005e-07 1.990796e-07 9.4056209e-08 1.5530435e-07 -389.44036 0 111609 -389.44036 -389.44036 1.2477594e-08 1.2165825e-08 1.3467565e-08 1.1799391e-08 -389.44036 0 Loop time of 0.43505 on 1 procs for 634 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 = -389.440358154 -389.440362472 -389.440362472 Force two-norm initial, final = 0.029269 4.08444e-11 Force max component initial, final = 0.0227933 1.60031e-11 Final line search alpha, max atom move = 1 1.60031e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38834 | 0.38834 | 0.38834 | 0.0 | 89.26 Neigh | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.13 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 2.54 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.03456 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14302 Ave neighs/atom = 123.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111609 -389.44269 -389.44269 8.3466736 17.168702 -6.8807731 14.752092 -389.44269 0 111700 -389.44269 -389.44269 -0.013119966 -0.00027476598 -0.022331745 -0.016753388 -389.44269 0 111800 -389.44269 -389.44269 0.081580559 0.095368985 0.077997 0.071375691 -389.44269 0 111900 -389.44269 -389.44269 0.00068873841 -0.0036717349 0.010673824 -0.0049358739 -389.44269 0 112000 -389.44269 -389.44269 0.0027762671 0.010764993 -0.0050703358 0.0026341446 -389.44269 0 112100 -389.44269 -389.44269 -7.2310352e-05 0.00074418966 0.00048864147 -0.0014497622 -389.44269 0 112188 -389.44269 -389.44269 -3.5257406e-06 9.2135255e-06 -6.1132064e-06 -1.3677541e-05 -389.44269 0 Loop time of 0.312226 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442688533 -389.442693229 -389.442693229 Force two-norm initial, final = 0.0285334 2.17834e-08 Force max component initial, final = 0.0204006 1.62522e-08 Final line search alpha, max atom move = 1 1.62522e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26701 | 0.26701 | 0.26701 | 0.0 | 85.52 Neigh | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.55 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 3.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.03258 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14286 ave 14286 max 14286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14286 Ave neighs/atom = 123.155 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 : 112188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112188 -389.44486 -389.44486 8.1354891 15.117449 -6.9828715 16.27189 -389.44486 0 112200 -389.44486 -389.44486 -0.26426343 -0.63849999 -1.5783117 1.4240214 -389.44486 0 112300 -389.44486 -389.44486 -0.12749724 -0.2502634 -0.16367288 0.031444542 -389.44486 0 112400 -389.44486 -389.44486 -0.11004455 0.20673906 -0.20228291 -0.33458981 -389.44486 0 112500 -389.44486 -389.44486 -0.052846549 -0.060016109 -0.016560318 -0.081963218 -389.44486 0 112600 -389.44486 -389.44486 0.02202253 0.020096895 0.030118875 0.01585182 -389.44486 0 112700 -389.44486 -389.44486 9.8153763e-06 -0.00093039009 0.0010928608 -0.00013302463 -389.44486 0 112800 -389.44486 -389.44486 -6.9305904e-05 -0.00015808228 -1.6319295e-05 -3.3516136e-05 -389.44486 0 112900 -389.44486 -389.44486 -3.2723204e-06 -4.4526414e-06 -3.7657813e-06 -1.5985383e-06 -389.44486 0 113000 -389.44486 -389.44486 -6.342137e-08 -5.483103e-08 -4.2295676e-08 -9.3137403e-08 -389.44486 0 113100 -389.44486 -389.44486 -1.9262272e-08 -2.3552626e-08 -3.5170034e-08 9.3584431e-10 -389.44486 0 113109 -389.44486 -389.44486 4.1534999e-09 1.7685489e-08 -7.977725e-09 2.7527354e-09 -389.44486 0 Loop time of 0.494395 on 1 procs for 921 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 = -389.444858264 -389.44486343 -389.44486343 Force two-norm initial, final = 0.0281212 2.53037e-11 Force max component initial, final = 0.0193352 2.1015e-11 Final line search alpha, max atom move = 1 2.1015e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42399 | 0.42399 | 0.42399 | 0.0 | 85.76 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.35 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.34 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.05142 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 113109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113109 -389.44685 -389.44685 7.9723321 12.997164 -6.9981855 17.918018 -389.44685 0 113200 -389.44686 -389.44686 -0.42092665 -0.066913689 -0.32036069 -0.87550556 -389.44686 0 113300 -389.44686 -389.44686 -0.10276397 -0.17989989 -0.13984907 0.011457049 -389.44686 0 113400 -389.44686 -389.44686 -0.15408582 -0.29405419 -0.084942371 -0.083260889 -389.44686 0 113500 -389.44686 -389.44686 -0.0092159321 -0.010248604 0.15129292 -0.16869211 -389.44686 0 113600 -389.44686 -389.44686 -0.0085824273 -0.032597328 0.0066826348 0.00016741123 -389.44686 0 113700 -389.44686 -389.44686 0.021492927 0.032832244 0.021168475 0.010478064 -389.44686 0 113800 -389.44686 -389.44686 -0.003674764 -0.011396851 -0.0040423878 0.0044149466 -389.44686 0 113806 -389.44686 -389.44686 -0.0036145858 -0.0067456259 0.0077227693 -0.011820901 -389.44686 0 Loop time of 0.375791 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446850707 -389.446856449 -389.446856449 Force two-norm initial, final = 0.0280734 1.99494e-05 Force max component initial, final = 0.0212915 1.40464e-05 Final line search alpha, max atom move = 1 1.40464e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32197 | 0.32197 | 0.32197 | 0.0 | 85.68 Neigh | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.47 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 3.31 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.03902 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14254 ave 14254 max 14254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14254 Ave neighs/atom = 122.879 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 : 113806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113806 -389.44865 -389.44865 8.1971921 11.518761 -6.8330059 19.905821 -389.44865 0 113900 -389.44866 -389.44866 0.072003164 -0.33803352 0.54258483 0.011458179 -389.44866 0 114000 -389.44866 -389.44866 0.01666739 0.041436339 -0.03718463 0.045750462 -389.44866 0 114100 -389.44866 -389.44866 0.00080608727 0.001163805 0.00070636371 0.00054809309 -389.44866 0 114200 -389.44866 -389.44866 -8.6722995e-06 -0.00039417141 0.000496239 -0.00012808448 -389.44866 0 114300 -389.44866 -389.44866 1.2298815e-07 -7.5937854e-07 1.8125079e-07 9.4709219e-07 -389.44866 0 114391 -389.44866 -389.44866 -6.706941e-09 -2.7220218e-09 1.390135e-09 -1.8788936e-08 -389.44866 0 Loop time of 0.31534 on 1 procs for 585 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 = -389.448649563 -389.448656101 -389.448656101 Force two-norm initial, final = 0.0290129 2.55655e-11 Force max component initial, final = 0.0236539 2.23265e-11 Final line search alpha, max atom move = 1 2.23265e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26938 | 0.26938 | 0.26938 | 0.0 | 85.42 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.73 Comm | 0.010557 | 0.010557 | 0.010557 | 0.0 | 3.35 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.14 Other | | 0.03258 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114391 -389.45023 -389.45023 9.3823475 11.86804 -6.3699751 22.648978 -389.45023 0 114400 -389.45024 -389.45024 0.55270758 2.2280592 7.9604281 -8.5303645 -389.45024 0 114500 -389.45024 -389.45024 -0.054285579 -0.070438194 -0.16120811 0.068789568 -389.45024 0 114600 -389.45024 -389.45024 -0.0097340458 -0.011368394 -0.01561388 -0.0022198634 -389.45024 0 114700 -389.45024 -389.45024 -0.0022149165 0.0091054832 -0.012765407 -0.0029848252 -389.45024 0 114763 -389.45024 -389.45024 -0.0012504712 -0.0039027157 0.00049635139 -0.00034504924 -389.45024 0 Loop time of 0.200924 on 1 procs for 372 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 = -389.450232675 -389.450240424 -389.450240424 Force two-norm initial, final = 0.0318074 5.20883e-06 Force max component initial, final = 0.0269141 4.63771e-06 Final line search alpha, max atom move = 1 4.63771e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17141 | 0.17141 | 0.17141 | 0.0 | 85.31 Neigh | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.85 Comm | 0.0068002 | 0.0068002 | 0.0068002 | 0.0 | 3.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.14 Other | | 0.02068 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114763 -389.45159 -389.45159 0.25721756 5.8084796 -7.8050971 2.7682702 -389.45159 0 114800 -389.45159 -389.45159 -0.053010331 -0.14356988 -0.044373861 0.028912745 -389.45159 0 114900 -389.45159 -389.45159 0.0098603851 -0.01632617 0.03718464 0.0087226851 -389.45159 0 115000 -389.45159 -389.45159 -0.0017725849 -0.0026922841 -0.0019905354 -0.00063493531 -389.45159 0 115100 -389.45159 -389.45159 -0.00012245783 -0.00032925548 0.00024468113 -0.00028279914 -389.45159 0 115200 -389.45159 -389.45159 6.100705e-07 6.6838958e-07 5.7261452e-07 5.892074e-07 -389.45159 0 115300 -389.45159 -389.45159 -6.2101947e-08 -8.1350847e-08 -9.6255235e-08 -8.6997601e-09 -389.45159 0 115400 -389.45159 -389.45159 2.1263217e-09 -8.2310766e-10 5.0646114e-09 2.1374614e-09 -389.45159 0 115438 -389.45159 -389.45159 4.0786567e-11 6.4003087e-10 1.1699351e-10 -6.3466467e-10 -389.45159 0 Loop time of 0.361975 on 1 procs for 675 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 = -389.451589246 -389.451590146 -389.451590146 Force two-norm initial, final = 0.0122869 1.67334e-12 Force max component initial, final = 0.00927508 7.60566e-13 Final line search alpha, max atom move = 1 7.60566e-13 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31181 | 0.31181 | 0.31181 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 3.35 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.14 Other | | 0.03746 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115438 -389.45272 -389.45272 -1.8250665 4.4018148 -7.8472906 -2.0297236 -389.45272 0 115500 -389.45272 -389.45272 -0.0080547144 -0.0054732424 -0.030540352 0.011849451 -389.45272 0 115600 -389.45272 -389.45272 -0.01072552 -0.010296436 -0.013898668 -0.007981455 -389.45272 0 115603 -389.45272 -389.45272 0.046315076 0.045541238 0.060202417 0.033201574 -389.45272 0 Loop time of 0.0890119 on 1 procs for 165 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 = -389.452717797 -389.452718217 -389.452718217 Force two-norm initial, final = 0.0111162 9.82455e-05 Force max component initial, final = 0.00932522 7.1541e-05 Final line search alpha, max atom move = 1 7.1541e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076678 | 0.076678 | 0.076678 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029352 | 0.0029352 | 0.0029352 | 0.0 | 3.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.13 Other | | 0.009258 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115603 -389.45363 -389.45363 -11.627703 -1.7319727 -9.2780036 -23.873134 -389.45363 0 115700 -389.45365 -389.45365 0.020492716 0.18177131 -0.50774625 0.38745309 -389.45365 0 115800 -389.45365 -389.45365 0.27619957 0.57423001 0.3606953 -0.10632661 -389.45365 0 115900 -389.45365 -389.45365 0.072852391 0.17239652 0.10675684 -0.060596191 -389.45365 0 116000 -389.45365 -389.45365 0.013794325 0.013536559 0.01696264 0.010883777 -389.45365 0 116076 -389.45365 -389.45365 0.00060566713 0.00067725874 0.00049982147 0.00063992117 -389.45365 0 Loop time of 0.258546 on 1 procs for 473 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 = -389.4536345 -389.453645967 -389.453645967 Force two-norm initial, final = 0.0307639 1.57877e-06 Force max component initial, final = 0.0283692 8.04755e-07 Final line search alpha, max atom move = 1 8.04755e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21932 | 0.21932 | 0.21932 | 0.0 | 84.83 Neigh | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 1.40 Comm | 0.0086958 | 0.0086958 | 0.0086958 | 0.0 | 3.36 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.14 Other | | 0.02651 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 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 : 116076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116076 -389.45434 -389.45434 -4.3158737 3.0291211 -7.5916787 -8.3850636 -389.45434 0 116100 -389.45434 -389.45434 2.4844957 2.9837179 2.2316323 2.2381369 -389.45434 0 116200 -389.45434 -389.45434 0.62346281 1.0338441 0.47714002 0.35940429 -389.45434 0 116300 -389.45434 -389.45434 0.16617458 0.12039446 0.37191627 0.0062130236 -389.45434 0 116400 -389.45434 -389.45434 -0.13725356 -0.069499368 -0.17051108 -0.17175022 -389.45434 0 116500 -389.45434 -389.45434 0.00096170776 0.004235451 0.012752517 -0.014102845 -389.45434 0 116505 -389.45434 -389.45434 -0.0015619046 -0.0010837421 -0.0015435322 -0.0020584394 -389.45434 0 Loop time of 0.23136 on 1 procs for 429 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 = -389.454337773 -389.454339007 -389.454339007 Force two-norm initial, final = 0.0139981 4.35581e-06 Force max component initial, final = 0.00996375 2.44601e-06 Final line search alpha, max atom move = 1 2.44601e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19804 | 0.19804 | 0.19804 | 0.0 | 85.60 Neigh | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.52 Comm | 0.0077631 | 0.0077631 | 0.0077631 | 0.0 | 3.36 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.14 Other | | 0.02397 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14222 Ave neighs/atom = 122.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116505 -389.45475 -389.45475 -3.3313365 3.4680128 -6.8818896 -6.5801328 -389.45475 0 116600 -389.45475 -389.45475 -0.03040364 0.064915753 -0.12775934 -0.028367336 -389.45475 0 116700 -389.45475 -389.45475 -0.00070502432 0.0052321121 -0.0030683386 -0.0042788464 -389.45475 0 116800 -389.45475 -389.45475 -0.0006295135 0.00026310267 -4.2380944e-05 -0.0021092622 -389.45475 0 116812 -389.45475 -389.45475 -0.00099232375 -0.0010317325 -0.0010927774 -0.0008524614 -389.45475 0 Loop time of 0.165478 on 1 procs for 307 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 = -389.454752242 -389.454753051 -389.454753051 Force two-norm initial, final = 0.012096 2.42519e-06 Force max component initial, final = 0.00817744 1.29849e-06 Final line search alpha, max atom move = 1 1.29849e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14202 | 0.14202 | 0.14202 | 0.0 | 85.83 Neigh | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.37 Comm | 0.0055175 | 0.0055175 | 0.0055175 | 0.0 | 3.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.13 Other | | 0.01708 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116812 -389.45486 -389.45486 -1.0084837 4.7367735 -5.8221298 -1.9400949 -389.45486 0 116900 -389.45486 -389.45486 0.0024222389 0.06777782 -0.027253576 -0.033257527 -389.45486 0 117000 -389.45486 -389.45486 0.015002408 0.024448309 0.013931059 0.0066278553 -389.45486 0 117100 -389.45486 -389.45486 0.0012725804 -0.00056445176 0.0022874728 0.0020947201 -389.45486 0 117200 -389.45486 -389.45486 -1.2155872e-05 2.6826696e-05 -5.414345e-05 -9.1508615e-06 -389.45486 0 117300 -389.45486 -389.45486 -1.4729746e-05 -1.6850905e-05 -1.3704688e-05 -1.3633646e-05 -389.45486 0 117400 -389.45486 -389.45486 -3.6451356e-08 -1.2753386e-07 7.391049e-08 -5.5730701e-08 -389.45486 0 117483 -389.45486 -389.45486 1.1759529e-09 1.482128e-09 4.8373372e-10 1.5619969e-09 -389.45486 0 Loop time of 0.365782 on 1 procs for 671 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 = -389.454858657 -389.454858773 -389.454858773 Force two-norm initial, final = 0.00921826 3.15104e-12 Force max component initial, final = 0.00691809 1.85603e-12 Final line search alpha, max atom move = 1 1.85603e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31598 | 0.31598 | 0.31598 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 3.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.14 Other | | 0.03735 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14238 ave 14238 max 14238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14238 Ave neighs/atom = 122.741 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6096 13.311413 13.311413 8906.2059 -388.29546 0 100 -389.21508 -389.21508 -69.972767 35.294004 35.293852 -280.50616 -389.21508 0 200 -389.26387 -389.26387 8.2044499 33.944162 33.835631 -43.166442 -389.26387 0 300 -389.27011 -389.27011 -14.434617 -12.04688 -12.333365 -18.923604 -389.27011 0 400 -389.27164 -389.27164 -7.1597603 0.76731272 8.9737037 -31.220297 -389.27164 0 500 -389.27181 -389.27181 -0.036399817 -0.043855711 -0.010736092 -0.054607648 -389.27181 0 600 -389.27181 -389.27181 -0.019129493 -0.041552944 -0.043192238 0.027356705 -389.27181 0 700 -389.27181 -389.27181 -0.02599764 -0.0099090837 -0.02004282 -0.048041018 -389.27181 0 800 -389.27181 -389.27181 8.6228258e-07 -6.5910214e-06 2.5185776e-07 8.9260114e-06 -389.27181 0 900 -389.27181 -389.27181 -1.4403197e-08 -2.4640985e-08 -2.6615083e-08 8.0464771e-09 -389.27181 0 1000 -389.27181 -389.27181 4.3260388e-09 3.3203068e-08 -2.0672245e-08 4.472936e-10 -389.27181 0 1100 -389.27181 -389.27181 3.3904468e-09 3.5297209e-09 1.1858093e-08 -5.216473e-09 -389.27181 0 1200 -389.27181 -389.27181 -4.0423666e-09 6.5811776e-09 -1.8591913e-10 -1.8522358e-08 -389.27181 0 1203 -389.27181 -389.27181 -5.7660373e-09 -7.0293906e-09 -5.9834076e-09 -4.2853136e-09 -389.27181 0 Loop time of 0.737683 on 1 procs for 1203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295458929 -389.271809185 -389.271809185 Force two-norm initial, final = 11.5078 1.25401e-11 Force max component initial, final = 10.5674 8.39436e-12 Final line search alpha, max atom move = 1 8.39436e-12 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52177 | 0.52177 | 0.52177 | 0.0 | 70.73 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 15.84 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 4.14 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06842 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 392 Dangerous builds = 286 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -389.01122 -389.01122 -1763.2729 -1470.5251 -1447.2359 -2372.0578 -389.01122 0 1300 -389.61847 -389.61847 -86.525156 -153.48844 -24.363744 -81.723287 -389.61847 0 1400 -389.65337 -389.65337 -115.92135 117.12805 -466.42861 1.5365132 -389.65337 0 1500 -389.65791 -389.65791 23.52162 25.629084 29.194354 15.741421 -389.65791 0 1600 -389.65801 -389.65801 -0.43371302 -0.49687293 -0.2643126 -0.53995353 -389.65801 0 1700 -389.65801 -389.65801 1.3801212 1.8449726 0.71092587 1.5844652 -389.65801 0 1800 -389.65801 -389.65801 1.3578079 -0.44389593 2.4280351 2.0892846 -389.65801 0 1900 -389.65801 -389.65801 0.35831111 0.60678483 0.21443324 0.25371527 -389.65801 0 2000 -389.65801 -389.65801 -0.34620379 -0.98033408 -0.48224502 0.42396772 -389.65801 0 2100 -389.65801 -389.65801 -0.62798625 -0.18078034 -0.92135407 -0.78182432 -389.65801 0 2200 -389.65801 -389.65801 -0.28885206 -0.0078882122 -0.35075248 -0.5079155 -389.65801 0 2300 -389.65801 -389.65801 -0.37715225 0.18786827 -0.45462251 -0.86470251 -389.65801 0 2400 -389.65801 -389.65801 -0.11353357 -0.14108149 -0.16996139 -0.029557847 -389.65801 0 2500 -389.65801 -389.65801 -0.064209189 -0.050598188 0.10917278 -0.25120216 -389.65801 0 2600 -389.65801 -389.65801 -0.014981148 0.0009726186 -0.013400984 -0.03251508 -389.65801 0 2700 -389.65801 -389.65801 0.0073629277 -0.0047703333 0.019995031 0.0068640857 -389.65801 0 2800 -389.65801 -389.65801 0.0003839246 0.00045788304 -0.0013141015 0.0020079922 -389.65801 0 2900 -389.65801 -389.65801 0.00051315512 3.9448118e-05 0.0010795973 0.00042041994 -389.65801 0 3000 -389.65801 -389.65801 -8.0974416e-08 1.6442524e-06 -2.8958405e-07 -1.5975916e-06 -389.65801 0 3100 -389.65801 -389.65801 -7.3685466e-07 -6.6442187e-07 -7.3796955e-07 -8.0817255e-07 -389.65801 0 3200 -389.65801 -389.65801 -7.9799623e-09 1.8390759e-08 3.709873e-08 -7.9429375e-08 -389.65801 0 3300 -389.65801 -389.65801 2.9353155e-09 -6.5812269e-09 4.323289e-11 1.5343941e-08 -389.65801 0 3400 -389.65801 -389.65801 2.4608462e-08 6.0509316e-08 4.8430856e-08 -3.5114787e-08 -389.65801 0 3412 -389.65801 -389.65801 -1.4267116e-08 -1.9361235e-08 -1.9561503e-08 -3.8786087e-09 -389.65801 0 Loop time of 1.16737 on 1 procs for 2209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011224867 -389.658011733 -389.658011733 Force two-norm initial, final = 3.875 3.81718e-11 Force max component initial, final = 2.83128 2.32181e-11 Final line search alpha, max atom move = 1 2.32181e-11 Iterations, force evaluations = 2209 4417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93051 | 0.93051 | 0.93051 | 0.0 | 79.71 Neigh | 0.0681 | 0.0681 | 0.0681 | 0.0 | 5.83 Comm | 0.04455 | 0.04455 | 0.04455 | 0.0 | 3.82 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1239 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 234 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -389.42805 -389.42805 -38.78715 -934.42329 -90.893706 908.95554 -389.42805 0 3500 -389.43432 -389.43432 2.7926499 5.0279564 -0.45686536 3.8068586 -389.43432 0 3600 -389.4345 -389.4345 7.4907093 5.0073896 8.7692548 8.6954835 -389.4345 0 3700 -389.4345 -389.4345 -0.040266634 -0.044762514 -0.033863566 -0.042173823 -389.4345 0 3800 -389.4345 -389.4345 0.0057140708 -0.0046896474 0.045903626 -0.024071766 -389.4345 0 3900 -389.4345 -389.4345 0.0033587317 0.0048802831 7.4347883e-05 0.005121564 -389.4345 0 3928 -389.4345 -389.4345 0.0036486474 -0.01148378 0.015432302 0.0069974207 -389.4345 0 Loop time of 0.29942 on 1 procs for 516 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 = -389.428049562 -389.434501922 -389.434501922 Force two-norm initial, final = 1.55692 2.59399e-05 Force max component initial, final = 1.10922 1.83264e-05 Final line search alpha, max atom move = 1 1.83264e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23412 | 0.23412 | 0.23412 | 0.0 | 78.19 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 8.51 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 3.65 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.13 Other | | 0.02843 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -389.43439 -389.43439 1.4191178 -6.1114667 3.4371786 6.9316413 -389.43439 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -389.43439 -389.43439 1.4191178 -6.1114667 3.4371786 6.9316413 -389.43439 0 4000 -389.43439 -389.43439 0.14167799 0.21651347 0.16432952 0.044190974 -389.43439 0 4100 -389.43439 -389.43439 -0.0056083577 -0.0063845407 -0.0055713487 -0.0048691838 -389.43439 0 4200 -389.43439 -389.43439 9.4241644e-05 7.6737383e-05 -7.1826299e-05 0.00027781385 -389.43439 0 4300 -389.43439 -389.43439 -1.2693173e-06 -4.3654255e-07 -3.330013e-06 -4.139624e-08 -389.43439 0 4400 -389.43439 -389.43439 -1.4913394e-08 -1.3685583e-07 -6.3236933e-08 1.5535258e-07 -389.43439 0 4500 -389.43439 -389.43439 -1.412434e-08 -1.6035824e-08 -9.2405079e-09 -1.7096688e-08 -389.43439 0 4593 -389.43439 -389.43439 8.1426423e-09 1.6167005e-09 1.1933107e-08 1.0878119e-08 -389.43439 0 Loop time of 0.347192 on 1 procs for 665 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 = -389.434394137 -389.434394538 -389.434394538 Force two-norm initial, final = 0.0117387 1.95566e-11 Force max component initial, final = 0.00822995 1.41682e-11 Final line search alpha, max atom move = 1 1.41682e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29844 | 0.29844 | 0.29844 | 0.0 | 85.96 Neigh | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.16 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 3.30 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.15 Other | | 0.03617 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4593 -389.43434 -389.43434 2.1896377 -4.5731869 3.7225027 7.4195973 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4593 -389.43434 -389.43434 2.1896377 -4.5731869 3.7225027 7.4195973 -389.43434 0 4600 -389.43434 -389.43434 0.043395191 0.38099164 -0.083596556 -0.16720951 -389.43434 0 4700 -389.43434 -389.43434 0.020364097 0.028808563 -0.07467202 0.10695575 -389.43434 0 4800 -389.43434 -389.43434 -0.010880124 0.0041583699 -0.018120546 -0.018678197 -389.43434 0 4900 -389.43434 -389.43434 -0.012813003 -0.01451083 -0.011384503 -0.012543676 -389.43434 0 5000 -389.43434 -389.43434 0.00014179597 -0.00030561299 -7.0483408e-05 0.0008014843 -389.43434 0 5100 -389.43434 -389.43434 -4.1501134e-07 7.1729213e-06 2.6369278e-06 -1.1054883e-05 -389.43434 0 5200 -389.43434 -389.43434 2.0287714e-07 3.2044764e-07 8.6136383e-08 2.020474e-07 -389.43434 0 5300 -389.43434 -389.43434 7.8549906e-10 1.8838489e-08 5.5892032e-09 -2.2071195e-08 -389.43434 0 5390 -389.43434 -389.43434 5.4248858e-10 7.6741614e-10 3.6374283e-10 4.9630676e-10 -389.43434 0 Loop time of 0.416976 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 = -389.43433986 -389.434340313 -389.434340313 Force two-norm initial, final = 0.0112943 1.40329e-12 Force max component initial, final = 0.00880934 9.11171e-13 Final line search alpha, max atom move = 1 9.11171e-13 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35849 | 0.35849 | 0.35849 | 0.0 | 85.97 Neigh | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.13 Comm | 0.013821 | 0.013821 | 0.013821 | 0.0 | 3.31 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.14 Other | | 0.04344 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5390 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5390 -389.43434 -389.43434 2.9552675 -3.0764322 4.0220125 7.9202223 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5390 -389.43434 -389.43434 2.9552675 -3.0764322 4.0220125 7.9202223 -389.43434 0 5400 -389.43434 -389.43434 0.33084321 0.35184294 0.34969352 0.29099319 -389.43434 0 5500 -389.43434 -389.43434 -0.003277827 0.033040271 -0.027494703 -0.015379049 -389.43434 0 5600 -389.43434 -389.43434 0.0003530301 0.00036295211 0.00036895266 0.00032718554 -389.43434 0 5603 -389.43434 -389.43434 0.00023530767 0.00039259162 0.00012435219 0.0001889792 -389.43434 0 Loop time of 0.112203 on 1 procs for 213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434335433 -389.434335951 -389.434335951 Force two-norm initial, final = 0.011214 7.27732e-07 Force max component initial, final = 0.00940379 4.66135e-07 Final line search alpha, max atom move = 1 4.66135e-07 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09602 | 0.09602 | 0.09602 | 0.0 | 85.58 Neigh | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.53 Comm | 0.0037017 | 0.0037017 | 0.0037017 | 0.0 | 3.30 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.15 Other | | 0.01168 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5603 -389.43438 -389.43438 3.7330164 -1.5934213 4.3445396 8.4479308 -389.43438 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5603 -389.43438 -389.43438 3.7330164 -1.5934213 4.3445396 8.4479308 -389.43438 0 5700 -389.43438 -389.43438 -0.0019913898 0.0058160602 -0.008863487 -0.0029267426 -389.43438 0 5800 -389.43438 -389.43438 0.00021211813 0.0014618834 -0.0015570026 0.00073147352 -389.43438 0 5900 -389.43438 -389.43438 2.8928137e-06 3.9125138e-05 -4.3870038e-05 1.3423342e-05 -389.43438 0 6000 -389.43438 -389.43438 8.2448336e-07 5.5139924e-06 4.0325227e-06 -7.0730649e-06 -389.43438 0 6100 -389.43438 -389.43438 -6.4825796e-09 -6.5600219e-09 -1.9105709e-08 6.2179922e-09 -389.43438 0 6129 -389.43438 -389.43438 2.8608891e-10 -1.880642e-09 -6.8751337e-10 3.4264221e-09 -389.43438 0 Loop time of 0.275192 on 1 procs for 526 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 = -389.434377614 -389.434378213 -389.434378213 Force two-norm initial, final = 0.0115012 7.00387e-12 Force max component initial, final = 0.0100304 4.06825e-12 Final line search alpha, max atom move = 1 4.06825e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23656 | 0.23656 | 0.23656 | 0.0 | 85.96 Neigh | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.20 Comm | 0.0090303 | 0.0090303 | 0.0090303 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.16 Other | | 0.02856 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6129 -389.43435 -389.43435 -1.9657521 0.62798386 -2.2206801 -4.30456 -389.43435 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6129 -389.43435 -389.43435 -1.9657521 0.62798386 -2.2206801 -4.30456 -389.43435 0 6200 -389.43435 -389.43435 0.057805135 0.061150784 0.01272508 0.099539541 -389.43435 0 6218 -389.43435 -389.43435 0.03083418 0.032621461 0.037036504 0.022844574 -389.43435 0 Loop time of 0.046701 on 1 procs for 89 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434351301 -389.434351456 -389.434351456 Force two-norm initial, final = 0.00583324 9.86096e-05 Force max component initial, final = 0.00511093 4.39744e-05 Final line search alpha, max atom move = 1 4.39744e-05 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040224 | 0.040224 | 0.040224 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 3.29 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.15 Other | | 0.004858 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6218 -389.43434 -389.43434 -1.7348643 1.0318804 -2.0946206 -4.1418526 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6218 -389.43434 -389.43434 -1.7348643 1.0318804 -2.0946206 -4.1418526 -389.43434 0 6300 -389.43434 -389.43434 -0.022547394 -0.012078481 -0.020693407 -0.034870293 -389.43434 0 6400 -389.43434 -389.43434 -0.044802628 -0.0041834474 -0.051752 -0.078472437 -389.43434 0 6500 -389.43434 -389.43434 -0.00094345409 0.00032792884 -0.0019377715 -0.0012205196 -389.43434 0 6600 -389.43434 -389.43434 -0.00017852115 -0.00019173101 -0.00017235062 -0.00017148183 -389.43434 0 6700 -389.43434 -389.43434 -5.377579e-07 -5.35515e-07 -6.1129998e-07 -4.6645871e-07 -389.43434 0 6790 -389.43434 -389.43434 -1.2053234e-08 -1.9521228e-08 -4.02968e-08 2.3658326e-08 -389.43434 0 Loop time of 0.298821 on 1 procs for 572 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 = -389.434335803 -389.434335951 -389.434335951 Force two-norm initial, final = 0.00567699 6.10008e-11 Force max component initial, final = 0.00491773 4.78453e-11 Final line search alpha, max atom move = 1 4.78453e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25733 | 0.25733 | 0.25733 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097795 | 0.0097795 | 0.0097795 | 0.0 | 3.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.15 Other | | 0.03122 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6790 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6790 -389.43433 -389.43433 -1.5730595 1.3676527 -2.0530842 -4.0337471 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6790 -389.43433 -389.43433 -1.5730595 1.3676527 -2.0530842 -4.0337471 -389.43433 0 6800 -389.43433 -389.43433 -1.1281317 -0.60624269 -2.7329188 -0.045233791 -389.43433 0 6900 -389.43433 -389.43433 -0.008878267 -0.010554946 -0.0076947669 -0.008385088 -389.43433 0 7000 -389.43433 -389.43433 -0.00099103233 -0.00054242045 -0.0010115795 -0.001419097 -389.43433 0 7100 -389.43433 -389.43433 -0.00019301914 -0.00024360174 -0.00023771181 -9.7743869e-05 -389.43433 0 7200 -389.43433 -389.43433 -8.3297379e-08 1.1782539e-07 1.8845068e-07 -5.561682e-07 -389.43433 0 7300 -389.43433 -389.43433 -1.8391752e-08 -4.2544307e-08 7.7718232e-10 -1.3408131e-08 -389.43433 0 7400 -389.43433 -389.43433 4.0431249e-10 4.1921028e-10 4.8179413e-10 3.1193306e-10 -389.43433 0 7474 -389.43433 -389.43433 2.8239897e-09 1.5064263e-09 3.2029959e-09 3.7625468e-09 -389.43433 0 Loop time of 0.358331 on 1 procs for 684 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 = -389.434331968 -389.434332102 -389.434332102 Force two-norm initial, final = 0.0056419 6.2819e-12 Force max component initial, final = 0.00478935 4.46736e-12 Final line search alpha, max atom move = 1 4.46736e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30855 | 0.30855 | 0.30855 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 3.30 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.14 Other | | 0.03738 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -389.43434 -389.43434 -1.3824828 1.7371151 -1.9777443 -3.9068192 -389.43434 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -389.43434 -389.43434 -1.3824828 1.7371151 -1.9777443 -3.9068192 -389.43434 0 7500 -389.43434 -389.43434 -0.027623269 -0.039633073 -0.014306645 -0.028930088 -389.43434 0 7600 -389.43434 -389.43434 -0.026634924 -0.047768729 -0.019146052 -0.01298999 -389.43434 0 7700 -389.43434 -389.43434 -0.0054531169 -0.0033632333 -0.010404256 -0.0025918618 -389.43434 0 7800 -389.43434 -389.43434 -0.00088127638 -0.0016788719 -0.0003000476 -0.00066490963 -389.43434 0 7900 -389.43434 -389.43434 -9.5629109e-07 -2.0177549e-05 1.166412e-05 5.6445549e-06 -389.43434 0 7972 -389.43434 -389.43434 -5.4569611e-08 -1.0482225e-07 -9.8121967e-08 3.9235386e-08 -389.43434 0 Loop time of 0.259965 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434340188 -389.434340314 -389.434340314 Force two-norm initial, final = 0.00561833 5.50055e-10 Force max component initial, final = 0.00463863 1.35454e-10 Final line search alpha, max atom move = 1 1.35454e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2238 | 0.2238 | 0.2238 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008522 | 0.008522 | 0.008522 | 0.0 | 3.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.15 Other | | 0.0272 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7972 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -389.43433 -389.43433 0.66736693 -0.9114968 0.9783907 1.9352069 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -389.43433 -389.43433 0.66736693 -0.9114968 0.9783907 1.9352069 -389.43433 0 8000 -389.43433 -389.43433 -0.0046013332 0.04711665 -0.027878132 -0.033042517 -389.43433 0 8100 -389.43433 -389.43433 2.1052138e-05 0.00071465407 -0.00039686229 -0.00025463537 -389.43433 0 8200 -389.43433 -389.43433 1.0223575e-06 5.026744e-05 -5.9021953e-05 1.1821586e-05 -389.43433 0 8300 -389.43433 -389.43433 -1.3191674e-07 -7.6097307e-07 -1.1853186e-07 4.8375471e-07 -389.43433 0 8397 -389.43433 -389.43433 9.4373055e-09 1.0241791e-08 4.4879627e-09 1.3582163e-08 -389.43433 0 Loop time of 0.22182 on 1 procs for 425 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 = -389.434334645 -389.434334675 -389.434334675 Force two-norm initial, final = 0.00280499 2.3311e-11 Force max component initial, final = 0.0022977 1.61263e-11 Final line search alpha, max atom move = 1 1.61263e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19095 | 0.19095 | 0.19095 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072651 | 0.0072651 | 0.0072651 | 0.0 | 3.28 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.15 Other | | 0.02322 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8397 -389.43433 -389.43433 0.71505652 -0.81865811 0.9971894 1.9666383 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8397 -389.43433 -389.43433 0.71505652 -0.81865811 0.9971894 1.9666383 -389.43433 0 8400 -389.43433 -389.43433 0.34953101 0.29153799 0.33901125 0.41804379 -389.43433 0 8500 -389.43433 -389.43433 0.0016968583 0.0030237229 -0.0017715372 0.0038383892 -389.43433 0 8600 -389.43433 -389.43433 7.2518755e-05 1.8132694e-05 0.00010751964 9.1903929e-05 -389.43433 0 8635 -389.43433 -389.43433 -4.6784948e-06 2.8089298e-05 2.7419114e-05 -6.9543897e-05 -389.43433 0 Loop time of 0.124425 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434332071 -389.434332102 -389.434332102 Force two-norm initial, final = 0.00280548 1.01831e-07 Force max component initial, final = 0.00233502 8.25704e-08 Final line search alpha, max atom move = 1 8.25704e-08 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10701 | 0.10701 | 0.10701 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004173 | 0.004173 | 0.004173 | 0.0 | 3.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.15 Other | | 0.01302 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8635 -389.43433 -389.43433 0.76270492 -0.72614105 1.0160241 1.9982318 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8635 -389.43433 -389.43433 0.76270492 -0.72614105 1.0160241 1.9982318 -389.43433 0 8700 -389.43433 -389.43433 0.0005010152 0.0040322381 0.0025748789 -0.0051040715 -389.43433 0 8800 -389.43433 -389.43433 6.8244142e-05 8.3882346e-05 7.4113709e-05 4.6736372e-05 -389.43433 0 8900 -389.43433 -389.43433 3.306172e-06 3.2456355e-06 6.6171629e-06 5.571767e-08 -389.43433 0 9000 -389.43433 -389.43433 -7.2035438e-08 -9.6325075e-08 -8.5079409e-08 -3.4701831e-08 -389.43433 0 9100 -389.43433 -389.43433 -1.6819949e-09 -1.5390387e-09 -4.2526035e-09 7.4565759e-10 -389.43433 0 9105 -389.43433 -389.43433 1.8114291e-09 2.4873239e-09 1.0382869e-09 1.9086766e-09 -389.43433 0 Loop time of 0.246096 on 1 procs for 470 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 = -389.434332511 -389.434332544 -389.434332544 Force two-norm initial, final = 0.00281131 6.39212e-12 Force max component initial, final = 0.00237253 2.95325e-12 Final line search alpha, max atom move = 1 2.95325e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21099 | 0.21099 | 0.21099 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080397 | 0.0080397 | 0.0080397 | 0.0 | 3.27 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.14 Other | | 0.02665 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9105 -389.43433 -389.43433 -0.38731447 0.35246119 -0.51063139 -1.0037732 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9105 -389.43433 -389.43433 -0.38731447 0.35246119 -0.51063139 -1.0037732 -389.43433 0 9200 -389.43433 -389.43433 0.00068815452 6.2697013e-05 0.00077627018 0.0012254964 -389.43433 0 9300 -389.43433 -389.43433 0.00046051654 -0.00064627459 0.0026660044 -0.00063818014 -389.43433 0 9400 -389.43433 -389.43433 0.00029003703 -1.7145709e-05 0.00051899781 0.00036825899 -389.43433 0 9500 -389.43433 -389.43433 -4.181405e-06 -7.1854615e-06 -2.169765e-06 -3.1889884e-06 -389.43433 0 9565 -389.43433 -389.43433 1.3821562e-08 -2.022435e-10 3.2841958e-08 8.8249722e-09 -389.43433 0 Loop time of 0.240919 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331941 -389.43433195 -389.43433195 Force two-norm initial, final = 0.00140798 1.20928e-10 Force max component initial, final = 0.0011918 3.89939e-11 Final line search alpha, max atom move = 1 3.89939e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2075 | 0.2075 | 0.2075 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078785 | 0.0078785 | 0.0078785 | 0.0 | 3.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.15 Other | | 0.02512 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9565 -389.43433 -389.43433 -0.37540763 0.37552301 -0.50592523 -0.99582066 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9565 -389.43433 -389.43433 -0.37540763 0.37552301 -0.50592523 -0.99582066 -389.43433 0 9600 -389.43433 -389.43433 0.14985749 0.088419835 0.15136162 0.20979102 -389.43433 0 9700 -389.43433 -389.43433 0.0015505219 0.0013249065 0.0014858152 0.0018408442 -389.43433 0 9800 -389.43433 -389.43433 0.0013168491 0.0010301427 0.0019263517 0.00099405289 -389.43433 0 9900 -389.43433 -389.43433 7.3515654e-05 -5.7172238e-05 0.00012642917 0.00015129003 -389.43433 0 9922 -389.43433 -389.43433 4.4333195e-08 3.6280064e-06 -4.262897e-06 7.6789021e-07 -389.43433 0 Loop time of 0.186244 on 1 procs for 357 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 = -389.434332094 -389.434332102 -389.434332102 Force two-norm initial, final = 0.00140583 1.13187e-08 Force max component initial, final = 0.00118236 5.06141e-09 Final line search alpha, max atom move = 1 5.06141e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1603 | 0.1603 | 0.1603 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061865 | 0.0061865 | 0.0061865 | 0.0 | 3.32 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.17 Other | | 0.01941 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9922 -389.43433 -389.43433 0.18621361 -0.19041848 0.25230068 0.49675864 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9922 -389.43433 -389.43433 0.18621361 -0.19041848 0.25230068 0.49675864 -389.43433 0 10000 -389.43433 -389.43433 0.00010445402 0.00019031586 -0.00015533275 0.00027837896 -389.43433 0 10100 -389.43433 -389.43433 -1.4020506e-05 7.9389181e-06 -5.3469189e-05 3.4687517e-06 -389.43433 0 10200 -389.43433 -389.43433 4.1890719e-08 1.5418777e-07 -1.7049437e-07 1.4197875e-07 -389.43433 0 10258 -389.43433 -389.43433 -3.1391095e-09 -3.2563505e-09 -3.9982117e-09 -2.1627662e-09 -389.43433 0 Loop time of 0.175551 on 1 procs for 336 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 = -389.43433193 -389.434331932 -389.434331932 Force two-norm initial, final = 0.000702411 1.74937e-11 Force max component initial, final = 0.00058981 4.74715e-12 Final line search alpha, max atom move = 1 4.74715e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15089 | 0.15089 | 0.15089 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057907 | 0.0057907 | 0.0057907 | 0.0 | 3.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.16 Other | | 0.01857 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -389.43433 -389.43433 0.18919107 -0.1846491 0.25348093 0.49874139 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -389.43433 -389.43433 0.18919107 -0.1846491 0.25348093 0.49874139 -389.43433 0 10300 -389.43433 -389.43433 0.018445321 0.012371116 0.034410352 0.0085544954 -389.43433 0 10400 -389.43433 -389.43433 3.1035457e-05 -6.2506811e-06 0.00011280343 -1.344638e-05 -389.43433 0 10500 -389.43433 -389.43433 2.02056e-07 1.6651571e-07 1.8556267e-07 2.540896e-07 -389.43433 0 10600 -389.43433 -389.43433 -3.858586e-09 9.6799106e-10 -2.5706302e-09 -9.9731187e-09 -389.43433 0 10677 -389.43433 -389.43433 5.1447431e-09 9.7282522e-09 4.5270845e-09 1.1788927e-09 -389.43433 0 Loop time of 0.218485 on 1 procs for 419 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 = -389.434331948 -389.43433195 -389.43433195 Force two-norm initial, final = 0.000702867 1.42197e-11 Force max component initial, final = 0.000592164 1.15505e-11 Final line search alpha, max atom move = 1 1.15505e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18808 | 0.18808 | 0.18808 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072062 | 0.0072062 | 0.0072062 | 0.0 | 3.30 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.15 Other | | 0.02283 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10677 -389.43433 -389.43433 -0.094968054 0.091660001 -0.12690496 -0.24965921 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10677 -389.43433 -389.43433 -0.094968054 0.091660001 -0.12690496 -0.24965921 -389.43433 0 10700 -389.43433 -389.43433 0.00061407672 -0.0046391112 0.00087954577 0.0056017956 -389.43433 0 10800 -389.43433 -389.43433 1.366997e-05 0.00023946532 -5.3492203e-05 -0.00014496321 -389.43433 0 10900 -389.43433 -389.43433 4.3997895e-06 4.5364643e-06 5.0409865e-06 3.6219176e-06 -389.43433 0 11000 -389.43433 -389.43433 -3.6446958e-10 -3.9584399e-09 -1.1181544e-09 3.9831856e-09 -389.43433 0 Loop time of 0.168647 on 1 procs for 323 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434331917 -389.434331918 -389.434331918 Force two-norm initial, final = 0.000351568 1.12083e-11 Force max component initial, final = 0.000296425 4.72931e-12 Final line search alpha, max atom move = 1 4.72931e-12 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14518 | 0.14518 | 0.14518 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055637 | 0.0055637 | 0.0055637 | 0.0 | 3.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.13 Other | | 0.01765 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11000 -389.43433 -389.43433 -0.094223783 0.093102297 -0.1266109 -0.24916275 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11000 -389.43433 -389.43433 -0.094223783 0.093102297 -0.1266109 -0.24916275 -389.43433 0 11100 -389.43433 -389.43433 -3.459683e-05 1.2389091e-05 -0.00013004097 1.3861385e-05 -389.43433 0 11200 -389.43433 -389.43433 -1.7055942e-05 -1.6011316e-05 -1.4727235e-05 -2.0429276e-05 -389.43433 0 11274 -389.43433 -389.43433 -5.1623972e-06 -5.4329004e-06 -5.4301057e-06 -4.6241855e-06 -389.43433 0 Loop time of 0.146635 on 1 procs for 274 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 = -389.434331932 -389.434331932 -389.434331932 Force two-norm initial, final = 0.000351444 1.07421e-08 Force max component initial, final = 0.000295835 6.45058e-09 Final line search alpha, max atom move = 1 6.45058e-09 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12631 | 0.12631 | 0.12631 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048137 | 0.0048137 | 0.0048137 | 0.0 | 3.28 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.14 Other | | 0.01528 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 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) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11274 -389.43433 -389.43433 0.047013593 -0.046722798 0.063258903 0.12450467 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11274 -389.43433 -389.43433 0.047013593 -0.046722798 0.063258903 0.12450467 -389.43433 0 11300 -389.43433 -389.43433 -0.0004788808 6.0466462e-05 -0.00035422469 -0.0011428842 -389.43433 0 11400 -389.43433 -389.43433 0.00019776697 0.00014103224 0.00021501675 0.00023725193 -389.43433 0 11500 -389.43433 -389.43433 -5.7957772e-06 -4.5510288e-06 -6.9304109e-06 -5.9058918e-06 -389.43433 0 11600 -389.43433 -389.43433 -1.1372456e-08 1.0080956e-09 -1.7687598e-08 -1.7437865e-08 -389.43433 0 11633 -389.43433 -389.43433 4.4849908e-09 4.9211368e-09 5.0957593e-09 3.4380763e-09 -389.43433 0 Loop time of 0.1874 on 1 procs for 359 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 = -389.434331919 -389.434331919 -389.434331919 Force two-norm initial, final = 0.000175684 1.12227e-11 Force max component initial, final = 0.000147827 6.05029e-12 Final line search alpha, max atom move = 1 6.05029e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16142 | 0.16142 | 0.16142 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061448 | 0.0061448 | 0.0061448 | 0.0 | 3.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.15 Other | | 0.01951 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11633 -389.43433 -389.43433 0.047204842 -0.046356664 0.063337846 0.12463334 -389.43433 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: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11633 -389.43433 -389.43433 0.047204842 -0.046356664 0.063337846 0.12463334 -389.43433 0 11700 -389.43433 -389.43433 -7.5670453e-05 -8.4047968e-05 -0.00015165262 8.6892337e-06 -389.43433 0 11800 -389.43433 -389.43433 2.6630392e-08 3.8951454e-07 3.7654371e-07 -6.8616707e-07 -389.43433 0 11900 -389.43433 -389.43433 -3.1617595e-08 4.3442488e-08 3.1547476e-07 -4.5377003e-07 -389.43433 0 12000 -389.43433 -389.43433 -6.8772652e-10 -1.2666126e-09 -1.247112e-09 4.5054503e-10 -389.43433 0 12081 -389.43433 -389.43433 -5.4378691e-09 -4.3783979e-10 -1.3477791e-08 -2.3979763e-09 -389.43433 0 Loop time of 0.233445 on 1 procs for 448 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 = -389.434331917 -389.434331918 -389.434331918 Force two-norm initial, final = 0.000175719 1.63417e-11 Force max component initial, final = 0.000147979 1.60024e-11 Final line search alpha, max atom move = 1 1.60024e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20094 | 0.20094 | 0.20094 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077143 | 0.0077143 | 0.0077143 | 0.0 | 3.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.16 Other | | 0.02438 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14364 Ave neighs/atom = 123.828 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (4.93827 2.85111 135.02) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58436 5.70223 6.98377 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 2 1 36 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) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.29546 -388.29546 2977.6096 13.311413 13.311413 8906.2059 -388.29546 0 100 -389.21508 -389.21508 -69.972767 35.294004 35.293852 -280.50616 -389.21508 0 200 -389.26387 -389.26387 8.2044499 33.944162 33.835631 -43.166442 -389.26387 0 300 -389.27011 -389.27011 -14.434617 -12.04688 -12.333365 -18.923604 -389.27011 0 400 -389.27164 -389.27164 -7.1597603 0.76731272 8.9737037 -31.220297 -389.27164 0 500 -389.27181 -389.27181 -0.036399817 -0.043855711 -0.010736092 -0.054607648 -389.27181 0 600 -389.27181 -389.27181 -0.019129493 -0.041552944 -0.043192238 0.027356705 -389.27181 0 700 -389.27181 -389.27181 -0.02599764 -0.0099090837 -0.02004282 -0.048041018 -389.27181 0 800 -389.27181 -389.27181 8.6228258e-07 -6.5910214e-06 2.5185776e-07 8.9260114e-06 -389.27181 0 900 -389.27181 -389.27181 -1.4403197e-08 -2.4640985e-08 -2.6615083e-08 8.0464771e-09 -389.27181 0 1000 -389.27181 -389.27181 4.3260388e-09 3.3203068e-08 -2.0672245e-08 4.472936e-10 -389.27181 0 1100 -389.27181 -389.27181 3.3904468e-09 3.5297209e-09 1.1858093e-08 -5.216473e-09 -389.27181 0 1200 -389.27181 -389.27181 -4.0423666e-09 6.5811776e-09 -1.8591913e-10 -1.8522358e-08 -389.27181 0 1203 -389.27181 -389.27181 -5.7660373e-09 -7.0293906e-09 -5.9834076e-09 -4.2853136e-09 -389.27181 0 Loop time of 0.740958 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.295458929 -389.271809185 -389.271809185 Force two-norm initial, final = 11.5078 1.25401e-11 Force max component initial, final = 10.5674 8.39436e-12 Final line search alpha, max atom move = 1 8.39436e-12 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52445 | 0.52445 | 0.52445 | 0.0 | 70.78 Neigh | 0.11776 | 0.11776 | 0.11776 | 0.0 | 15.89 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 4.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06818 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14573 ave 14573 max 14573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14573 Ave neighs/atom = 125.629 Neighbor list builds = 392 Dangerous builds = 286 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -389.01122 -389.01122 -1763.2729 -1470.5251 -1447.2359 -2372.0578 -389.01122 0 1300 -389.61847 -389.61847 -86.525156 -153.48844 -24.363744 -81.723287 -389.61847 0 1400 -389.65337 -389.65337 -115.92135 117.12805 -466.42861 1.5365132 -389.65337 0 1500 -389.65791 -389.65791 23.52162 25.629084 29.194354 15.741421 -389.65791 0 1600 -389.65801 -389.65801 -0.43371302 -0.49687293 -0.2643126 -0.53995353 -389.65801 0 1700 -389.65801 -389.65801 1.3801212 1.8449726 0.71092587 1.5844652 -389.65801 0 1800 -389.65801 -389.65801 1.3578079 -0.44389593 2.4280351 2.0892846 -389.65801 0 1900 -389.65801 -389.65801 0.35831111 0.60678483 0.21443324 0.25371527 -389.65801 0 2000 -389.65801 -389.65801 -0.34620379 -0.98033408 -0.48224502 0.42396772 -389.65801 0 2100 -389.65801 -389.65801 -0.62798625 -0.18078034 -0.92135407 -0.78182432 -389.65801 0 2200 -389.65801 -389.65801 -0.28885206 -0.0078882122 -0.35075248 -0.5079155 -389.65801 0 2300 -389.65801 -389.65801 -0.37715225 0.18786827 -0.45462251 -0.86470251 -389.65801 0 2400 -389.65801 -389.65801 -0.11353357 -0.14108149 -0.16996139 -0.029557847 -389.65801 0 2500 -389.65801 -389.65801 -0.064209189 -0.050598188 0.10917278 -0.25120216 -389.65801 0 2600 -389.65801 -389.65801 -0.014981148 0.0009726186 -0.013400984 -0.03251508 -389.65801 0 2700 -389.65801 -389.65801 0.0073629277 -0.0047703333 0.019995031 0.0068640857 -389.65801 0 2800 -389.65801 -389.65801 0.0003839246 0.00045788304 -0.0013141015 0.0020079922 -389.65801 0 2900 -389.65801 -389.65801 0.00051315512 3.9448118e-05 0.0010795973 0.00042041994 -389.65801 0 3000 -389.65801 -389.65801 -8.0974416e-08 1.6442524e-06 -2.8958405e-07 -1.5975916e-06 -389.65801 0 3100 -389.65801 -389.65801 -7.3685466e-07 -6.6442187e-07 -7.3796955e-07 -8.0817255e-07 -389.65801 0 3200 -389.65801 -389.65801 -7.9799623e-09 1.8390759e-08 3.709873e-08 -7.9429375e-08 -389.65801 0 3300 -389.65801 -389.65801 2.9353155e-09 -6.5812269e-09 4.323289e-11 1.5343941e-08 -389.65801 0 3400 -389.65801 -389.65801 2.4608462e-08 6.0509316e-08 4.8430856e-08 -3.5114787e-08 -389.65801 0 3412 -389.65801 -389.65801 -1.4267116e-08 -1.9361235e-08 -1.9561503e-08 -3.8786087e-09 -389.65801 0 Loop time of 1.16977 on 1 procs for 2209 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 = -389.011224867 -389.658011733 -389.658011733 Force two-norm initial, final = 3.875 3.81718e-11 Force max component initial, final = 2.83128 2.32181e-11 Final line search alpha, max atom move = 1 2.32181e-11 Iterations, force evaluations = 2209 4417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93396 | 0.93396 | 0.93396 | 0.0 | 79.84 Neigh | 0.068036 | 0.068036 | 0.068036 | 0.0 | 5.82 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 3.79 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1232 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 234 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -389.44664 -389.44664 162.62741 -281.69729 -282.40382 1051.9833 -389.44664 0 3500 -389.47322 -389.47322 16.840323 73.46706 -35.221405 12.275314 -389.47322 0 3600 -389.47433 -389.47433 -6.0170254 3.410993 -10.63045 -10.831619 -389.47433 0 3700 -389.47438 -389.47438 0.6764022 0.78390538 -0.31006263 1.5553639 -389.47438 0 3800 -389.47439 -389.47439 0.97368348 2.745678 -1.5846921 1.7600645 -389.47439 0 3900 -389.47439 -389.47439 0.092281233 -0.3368594 0.52095398 0.092749116 -389.47439 0 4000 -389.47439 -389.47439 0.10855258 0.10833193 0.11094482 0.10638097 -389.47439 0 4100 -389.47439 -389.47439 0.00017468753 -0.0022294465 -0.011982741 0.01473625 -389.47439 0 4200 -389.47439 -389.47439 1.2887148e-06 1.7382571e-06 2.1493926e-06 -2.1505113e-08 -389.47439 0 4300 -389.47439 -389.47439 -1.2461297e-09 -6.8204281e-09 1.0762768e-09 2.0057621e-09 -389.47439 0 4400 -389.47439 -389.47439 4.292329e-09 -2.6018649e-09 1.0437978e-08 5.0408739e-09 -389.47439 0 4410 -389.47439 -389.47439 1.52398e-09 2.1879371e-09 4.0172194e-10 1.982281e-09 -389.47439 0 Loop time of 0.578643 on 1 procs for 998 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 = -389.446639357 -389.474390009 -389.474390009 Force two-norm initial, final = 1.34309 5.26059e-12 Force max component initial, final = 1.24877 2.60425e-12 Final line search alpha, max atom move = 1 2.60425e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45565 | 0.45565 | 0.45565 | 0.0 | 78.74 Neigh | 0.045452 | 0.045452 | 0.045452 | 0.0 | 7.85 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 3.64 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.05567 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14268 Ave neighs/atom = 123 Neighbor list builds = 155 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4410 -389.3553 -389.3553 -453.23257 -450.4133 -209.71823 -699.56617 -389.3553 0 4500 -389.36386 -389.36386 8.3481761 33.481249 -16.009255 7.5725346 -389.36386 0 4600 -389.364 -389.364 0.15545107 0.58482112 0.19750217 -0.31597006 -389.364 0 4700 -389.364 -389.364 0.20449818 0.76991925 0.46214298 -0.61856769 -389.364 0 4800 -389.364 -389.364 0.0070934569 0.2180111 -0.070567416 -0.12616331 -389.364 0 4900 -389.364 -389.364 0.11277906 0.10025802 0.13509585 0.10298331 -389.364 0 5000 -389.364 -389.364 -0.070933461 0.013888363 -0.170737 -0.055951747 -389.364 0 5100 -389.364 -389.364 -0.053853271 -0.013343631 -0.053037891 -0.095178292 -389.364 0 5200 -389.364 -389.364 0.0046239625 -0.015577934 -0.0099847322 0.039434553 -389.364 0 5237 -389.364 -389.364 -0.0069515188 -0.0081592538 -0.0080973095 -0.0045979932 -389.364 0 Loop time of 0.474344 on 1 procs for 827 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 = -389.355301699 -389.364004137 -389.364004137 Force two-norm initial, final = 1.05145 1.50448e-05 Force max component initial, final = 0.831878 9.69935e-06 Final line search alpha, max atom move = 1 9.69935e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38096 | 0.38096 | 0.38096 | 0.0 | 80.31 Neigh | 0.030026 | 0.030026 | 0.030026 | 0.0 | 6.33 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.53 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.04592 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14308 ave 14308 max 14308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14308 Ave neighs/atom = 123.345 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5237 -389.36385 -389.36385 -9.1902829 -16.175807 -1.5826728 -9.8123693 -389.36385 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5237 -389.36385 -389.36385 -9.1902829 -16.175807 -1.5826728 -9.8123693 -389.36385 0 5300 -389.36385 -389.36385 -0.32057363 -0.62003015 0.080270225 -0.42196095 -389.36385 0 5400 -389.36385 -389.36385 -0.087218594 0.0045059548 -0.21643757 -0.049724165 -389.36385 0 5500 -389.36385 -389.36385 -0.01762119 -0.013860394 -0.025652596 -0.013350578 -389.36385 0 5600 -389.36385 -389.36385 -0.025772163 -0.048815927 -0.01328961 -0.015210951 -389.36385 0 5700 -389.36385 -389.36385 -8.3667145e-05 -0.00066483197 0.00025713577 0.00015669476 -389.36385 0 5800 -389.36385 -389.36385 -1.088123e-06 5.9280429e-06 9.9714082e-08 -9.292126e-06 -389.36385 0 5900 -389.36385 -389.36385 -1.6496679e-08 -9.665802e-09 1.9096534e-09 -4.1733887e-08 -389.36385 0 5922 -389.36385 -389.36385 8.6521457e-09 9.2088618e-09 1.0355606e-08 6.3919698e-09 -389.36385 0 Loop time of 0.366032 on 1 procs for 685 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 = -389.363849753 -389.363850759 -389.363850759 Force two-norm initial, final = 0.0226494 1.82933e-11 Force max component initial, final = 0.0192231 1.23061e-11 Final line search alpha, max atom move = 1 1.23061e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31562 | 0.31562 | 0.31562 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.14 Other | | 0.03782 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5922 -389.36376 -389.36376 -14.678161 -29.300093 -2.3012833 -12.433105 -389.36376 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5922 -389.36376 -389.36376 -14.678161 -29.300093 -2.3012833 -12.433105 -389.36376 0 6000 -389.36376 -389.36376 0.23486856 0.1119842 0.13093583 0.46168564 -389.36376 0 6100 -389.36376 -389.36376 -0.042386705 -0.0758027 0.0050151425 -0.056372559 -389.36376 0 6200 -389.36376 -389.36376 -0.08081053 -0.0033204324 -0.16913912 -0.069972034 -389.36376 0 6300 -389.36376 -389.36376 5.3534501e-06 -1.2898114e-05 0.00025607058 -0.00022711211 -389.36376 0 6400 -389.36376 -389.36376 2.659826e-06 1.7454611e-06 4.8393067e-06 1.3947101e-06 -389.36376 0 6416 -389.36376 -389.36376 -7.7594408e-05 -8.2322637e-05 -7.9775576e-05 -7.068501e-05 -389.36376 0 Loop time of 0.266451 on 1 procs for 494 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 = -389.363757963 -389.363760064 -389.363760064 Force two-norm initial, final = 0.0380385 1.83501e-07 Force max component initial, final = 0.0348192 9.78301e-08 Final line search alpha, max atom move = 1 9.78301e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22916 | 0.22916 | 0.22916 | 0.0 | 86.01 Neigh | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.24 Comm | 0.0087099 | 0.0087099 | 0.0087099 | 0.0 | 3.27 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.14 Other | | 0.02751 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6416 -389.36377 -389.36377 -18.323798 -38.309514 -2.6224453 -14.039434 -389.36377 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6416 -389.36377 -389.36377 -18.323798 -38.309514 -2.6224453 -14.039434 -389.36377 0 6500 -389.36378 -389.36378 -0.26828972 -0.36631173 0.25049104 -0.68904847 -389.36378 0 6600 -389.36378 -389.36378 -0.082225249 -0.072584491 -0.047711362 -0.1263799 -389.36378 0 6700 -389.36378 -389.36378 -0.10015049 0.045074314 -0.095070204 -0.25045558 -389.36378 0 6800 -389.36378 -389.36378 -0.0013678446 0.013463983 -0.0032784751 -0.014289041 -389.36378 0 6900 -389.36378 -389.36378 -9.0393572e-06 -3.7951287e-05 -9.136211e-06 1.9969426e-05 -389.36378 0 6978 -389.36378 -389.36378 -1.8523255e-07 -2.99197e-07 8.8025133e-07 -1.136752e-06 -389.36378 0 Loop time of 0.300847 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 = -389.363772443 -389.363775466 -389.363775466 Force two-norm initial, final = 0.0487237 4.46576e-09 Force max component initial, final = 0.0455246 1.35082e-09 Final line search alpha, max atom move = 1 1.35082e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25839 | 0.25839 | 0.25839 | 0.0 | 85.89 Neigh | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.39 Comm | 0.0098779 | 0.0098779 | 0.0098779 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.14 Other | | 0.03094 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6978 -389.36375 -389.36375 8.2285821 17.178196 1.0649565 6.4425936 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6978 -389.36375 -389.36375 8.2285821 17.178196 1.0649565 6.4425936 -389.36375 0 7000 -389.36375 -389.36375 0.23380555 0.17933187 0.20561685 0.31646793 -389.36375 0 7100 -389.36375 -389.36375 -0.078411643 -0.13483245 -0.089607792 -0.010794689 -389.36375 0 7143 -389.36375 -389.36375 0.027737365 0.060744308 0.0342161 -0.011748313 -389.36375 0 Loop time of 0.088299 on 1 procs for 165 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363753812 -389.363754448 -389.363754448 Force two-norm initial, final = 0.0219022 8.43554e-05 Force max component initial, final = 0.0204129 7.21822e-05 Final line search alpha, max atom move = 1 7.21822e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076228 | 0.076228 | 0.076228 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028675 | 0.0028675 | 0.0028675 | 0.0 | 3.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.11 Other | | 0.009088 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143 -389.36376 -389.36376 9.8367558 20.62029 1.5110922 7.3788852 -389.36376 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143 -389.36376 -389.36376 9.8367558 20.62029 1.5110922 7.3788852 -389.36376 0 7200 -389.36376 -389.36376 -0.072232874 0.405946 0.012684685 -0.63532931 -389.36376 0 7289 -389.36376 -389.36376 -0.049893909 -0.010341997 -0.030717688 -0.10862204 -389.36376 0 Loop time of 0.0780251 on 1 procs for 146 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 = -389.363759195 -389.363760065 -389.363760065 Force two-norm initial, final = 0.0261602 0.00013493 Force max component initial, final = 0.0245035 0.000129079 Final line search alpha, max atom move = 1 0.000129079 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067339 | 0.067339 | 0.067339 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002501 | 0.002501 | 0.002501 | 0.0 | 3.21 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.15 Other | | 0.008054 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7289 -389.36375 -389.36375 -5.1926531 -10.793527 -0.83236239 -3.9520696 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7289 -389.36375 -389.36375 -5.1926531 -10.793527 -0.83236239 -3.9520696 -389.36375 0 7300 -389.36375 -389.36375 0.5121583 0.26139823 0.63237492 0.64270176 -389.36375 0 7400 -389.36375 -389.36375 0.046881318 0.26288632 0.071603605 -0.19384597 -389.36375 0 7500 -389.36375 -389.36375 0.03727679 0.054518413 0.024240192 0.033071767 -389.36375 0 7600 -389.36375 -389.36375 -0.0056102859 -0.019333159 0.0085860579 -0.0060837567 -389.36375 0 7700 -389.36375 -389.36375 5.7775606e-05 0.00025851659 -0.00099805921 0.00091286944 -389.36375 0 7800 -389.36375 -389.36375 1.3838169e-06 4.3948707e-06 -1.6221909e-06 1.3787708e-06 -389.36375 0 7848 -389.36375 -389.36375 -3.3025041e-07 -3.1935712e-07 -3.4295586e-07 -3.2843826e-07 -389.36375 0 Loop time of 0.298554 on 1 procs for 559 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 = -389.36375347 -389.363753702 -389.363753702 Force two-norm initial, final = 0.0137328 8.3326e-10 Force max component initial, final = 0.0128263 4.07541e-10 Final line search alpha, max atom move = 1 4.07541e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2575 | 0.2575 | 0.2575 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097892 | 0.0097892 | 0.0097892 | 0.0 | 3.28 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.14 Other | | 0.03076 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -389.36375 -389.36375 -4.7415491 -9.9262368 -0.69659877 -3.6018118 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -389.36375 -389.36375 -4.7415491 -9.9262368 -0.69659877 -3.6018118 -389.36375 0 7900 -389.36375 -389.36375 -0.10821059 -0.10919384 -0.11012497 -0.10531297 -389.36375 0 8000 -389.36375 -389.36375 -0.0022002728 -0.002718027 -0.0037381364 -0.00014465502 -389.36375 0 8100 -389.36375 -389.36375 -6.1425276e-05 -0.00019288768 -3.450069e-05 4.3112544e-05 -389.36375 0 8192 -389.36375 -389.36375 1.104973e-06 7.6489358e-06 -1.0602953e-06 -3.2737216e-06 -389.36375 0 Loop time of 0.185136 on 1 procs for 344 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 = -389.363754245 -389.363754448 -389.363754448 Force two-norm initial, final = 0.012611 1.8903e-08 Force max component initial, final = 0.0117956 9.08947e-09 Final line search alpha, max atom move = 1 9.08947e-09 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15955 | 0.15955 | 0.15955 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060837 | 0.0060837 | 0.0060837 | 0.0 | 3.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.15 Other | | 0.01917 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8192 -389.36375 -389.36375 2.3118331 4.8384463 0.33270033 1.7643525 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8192 -389.36375 -389.36375 2.3118331 4.8384463 0.33270033 1.7643525 -389.36375 0 8200 -389.36375 -389.36375 -0.005416945 0.0013333307 -0.01087764 -0.006706526 -389.36375 0 8300 -389.36375 -389.36375 0.00030279574 -0.0061569582 0.0035812274 0.003484118 -389.36375 0 8400 -389.36375 -389.36375 -0.00011749043 -0.00024550878 0.00032376923 -0.00043073174 -389.36375 0 8500 -389.36375 -389.36375 -1.9359261e-05 8.5971373e-06 -7.1966419e-05 5.2914982e-06 -389.36375 0 8600 -389.36375 -389.36375 1.359515e-08 2.2526116e-07 2.3600035e-08 -2.0807574e-07 -389.36375 0 8700 -389.36375 -389.36375 -1.4141821e-08 5.8921374e-10 -3.3579297e-08 -9.4353787e-09 -389.36375 0 8737 -389.36375 -389.36375 2.863118e-09 -8.7067211e-10 4.2661793e-09 5.1938468e-09 -389.36375 0 Loop time of 0.291079 on 1 procs for 545 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 = -389.363753166 -389.363753215 -389.363753215 Force two-norm initial, final = 0.00615019 1.65749e-11 Force max component initial, final = 0.00574961 6.17196e-12 Final line search alpha, max atom move = 1 6.17196e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25113 | 0.25113 | 0.25113 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095155 | 0.0095155 | 0.0095155 | 0.0 | 3.27 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.14 Other | | 0.02997 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8737 -389.36375 -389.36375 2.4114067 5.0512779 0.35872115 1.824221 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8737 -389.36375 -389.36375 2.4114067 5.0512779 0.35872115 1.824221 -389.36375 0 8800 -389.36375 -389.36375 0.060009272 -0.08247446 0.11545394 0.14704834 -389.36375 0 8900 -389.36375 -389.36375 0.0051141278 0.0045126346 0.010730648 9.9101098e-05 -389.36375 0 9000 -389.36375 -389.36375 0.00033259503 0.00059746552 0.0005577142 -0.00015739462 -389.36375 0 9100 -389.36375 -389.36375 -6.1918752e-06 -9.7174001e-07 -6.7209722e-06 -1.0882913e-05 -389.36375 0 9200 -389.36375 -389.36375 1.9618881e-09 -1.198005e-07 2.5508129e-07 -1.2939512e-07 -389.36375 0 9266 -389.36375 -389.36375 3.5150484e-09 3.0279073e-09 3.0943852e-09 4.4228527e-09 -389.36375 0 Loop time of 0.2824 on 1 procs for 529 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 = -389.36375365 -389.363753702 -389.363753702 Force two-norm initial, final = 0.00641427 1.21805e-11 Force max component initial, final = 0.00600255 5.25579e-12 Final line search alpha, max atom move = 1 5.25579e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24351 | 0.24351 | 0.24351 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092087 | 0.0092087 | 0.0092087 | 0.0 | 3.26 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.14 Other | | 0.02923 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -389.36375 -389.36375 -1.2205152 -2.5569536 -0.18328379 -0.92130816 -389.36375 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -389.36375 -389.36375 -1.2205152 -2.5569536 -0.18328379 -0.92130816 -389.36375 0 9300 -389.36375 -389.36375 -0.003856447 -0.0048243516 -0.0072344821 0.00048949268 -389.36375 0 9400 -389.36375 -389.36375 -0.000411905 0.00077938466 -0.0013566965 -0.00065840314 -389.36375 0 9500 -389.36375 -389.36375 -0.00020303769 -0.0010885313 0.00079181722 -0.00031239894 -389.36375 0 9600 -389.36375 -389.36375 -7.6043535e-06 -1.3451726e-05 -4.7165115e-05 3.7803781e-05 -389.36375 0 9700 -389.36375 -389.36375 -7.7926682e-07 -8.3439342e-07 -7.6728433e-07 -7.3612271e-07 -389.36375 0 9800 -389.36375 -389.36375 1.233072e-08 1.2313968e-08 1.2866693e-08 1.1811499e-08 -389.36375 0 9900 -389.36375 -389.36375 2.1138557e-09 2.2225966e-09 2.1740712e-09 1.9448992e-09 -389.36375 0 9932 -389.36375 -389.36375 1.5683423e-10 1.2583832e-09 3.6808126e-10 -1.1559618e-09 -389.36375 0 Loop time of 0.356448 on 1 procs for 666 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 = -389.363753226 -389.36375324 -389.36375324 Force two-norm initial, final = 0.00324617 2.2138e-12 Force max component initial, final = 0.0030385 1.49537e-12 Final line search alpha, max atom move = 1 1.49537e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3076 | 0.3076 | 0.3076 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.13 Other | | 0.03674 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -389.36375 -389.36375 -1.1955293 -2.5035637 -0.1767528 -0.9062713 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -389.36375 -389.36375 -1.1955293 -2.5035637 -0.1767528 -0.9062713 -389.36375 0 10000 -389.36375 -389.36375 -0.007835188 -0.0050857407 -0.010519863 -0.0078999602 -389.36375 0 10100 -389.36375 -389.36375 -0.00079562365 -0.0010285793 0.0019245289 -0.0032828205 -389.36375 0 10200 -389.36375 -389.36375 -5.0189883e-07 1.0516577e-06 -1.828197e-06 -7.2915716e-07 -389.36375 0 10300 -389.36375 -389.36375 2.1134713e-09 1.4024219e-07 -6.9415261e-07 5.6025083e-07 -389.36375 0 10400 -389.36375 -389.36375 6.1526403e-08 1.6342308e-08 1.3408325e-07 3.4153656e-08 -389.36375 0 10470 -389.36375 -389.36375 -1.2860183e-10 3.8419517e-09 -2.3802352e-09 -1.8475219e-09 -389.36375 0 Loop time of 0.286936 on 1 procs for 538 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 = -389.363753202 -389.363753215 -389.363753215 Force two-norm initial, final = 0.0031799 1.2429e-11 Force max component initial, final = 0.00297505 4.56549e-12 Final line search alpha, max atom move = 1 4.56549e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24748 | 0.24748 | 0.24748 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093553 | 0.0093553 | 0.0093553 | 0.0 | 3.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.13 Other | | 0.02968 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10470 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10470 -389.36375 -389.36375 -1.1705801 -2.4502505 -0.17022884 -0.89126109 -389.36375 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10470 -389.36375 -389.36375 -1.1705801 -2.4502505 -0.17022884 -0.89126109 -389.36375 0 10500 -389.36375 -389.36375 -0.0095105889 -0.0037564465 -0.015352407 -0.0094229129 -389.36375 0 10600 -389.36375 -389.36375 -0.0012907017 -0.0019904693 0.00045507456 -0.0023367105 -389.36375 0 10700 -389.36375 -389.36375 -0.00050732056 -0.0002094547 -0.0012782017 -3.4305305e-05 -389.36375 0 10800 -389.36375 -389.36375 -3.5932503e-05 -7.4632409e-05 9.5305582e-07 -3.4118155e-05 -389.36375 0 10850 -389.36375 -389.36375 -6.8626977e-06 4.3441526e-06 -2.4490224e-05 -4.4202118e-07 -389.36375 0 Loop time of 0.202773 on 1 procs for 380 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 = -389.363753607 -389.36375362 -389.36375362 Force two-norm initial, final = 0.00311374 2.97521e-08 Force max component initial, final = 0.00291169 2.91022e-08 Final line search alpha, max atom move = 1 2.91022e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17488 | 0.17488 | 0.17488 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066597 | 0.0066597 | 0.0066597 | 0.0 | 3.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.12 Other | | 0.02094 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10850 -389.36375 -389.36375 0.58160803 1.2173543 0.084117429 0.44335236 -389.36375 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10850 -389.36375 -389.36375 0.58160803 1.2173543 0.084117429 0.44335236 -389.36375 0 10900 -389.36375 -389.36375 0.0018244551 0.0019128677 -0.00014649267 0.0037069903 -389.36375 0 11000 -389.36375 -389.36375 0.0013293162 -0.0038729549 0.0060655187 0.0017953849 -389.36375 0 11100 -389.36375 -389.36375 0.00021774946 8.2526555e-05 0.00046285994 0.00010786189 -389.36375 0 11200 -389.36375 -389.36375 0.00060482629 0.00073897911 0.00048985016 0.00058564959 -389.36375 0 11278 -389.36375 -389.36375 -7.859273e-07 -2.5341136e-06 -1.0480463e-06 1.224378e-06 -389.36375 0 Loop time of 0.228488 on 1 procs for 428 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 = -389.363753361 -389.363753364 -389.363753364 Force two-norm initial, final = 0.00154719 3.84039e-09 Force max component initial, final = 0.00144661 3.01134e-09 Final line search alpha, max atom move = 1 3.01134e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19713 | 0.19713 | 0.19713 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074632 | 0.0074632 | 0.0074632 | 0.0 | 3.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.14 Other | | 0.02353 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -389.36375 -389.36375 0.58783974 1.2306531 0.08576843 0.44709766 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -389.36375 -389.36375 0.58783974 1.2306531 0.08576843 0.44709766 -389.36375 0 11300 -389.36375 -389.36375 0.021986546 -0.0053183146 0.059852131 0.011425822 -389.36375 0 11384 -389.36375 -389.36375 0.0087653161 0.021376282 -0.025841228 0.030760894 -389.36375 0 Loop time of 0.0568678 on 1 procs for 106 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 = -389.363753212 -389.363753215 -389.363753215 Force two-norm initial, final = 0.00156369 5.83717e-05 Force max component initial, final = 0.00146241 3.65539e-05 Final line search alpha, max atom move = 1 3.65539e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048994 | 0.048994 | 0.048994 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 3.30 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.13 Other | | 0.005908 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11384 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11384 -389.36375 -389.36375 0.6028424 1.2653558 0.061560253 0.4816111 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11384 -389.36375 -389.36375 0.6028424 1.2653558 0.061560253 0.4816111 -389.36375 0 11400 -389.36375 -389.36375 -0.079315773 -0.10350749 -0.11099076 -0.023449066 -389.36375 0 11500 -389.36375 -389.36375 -0.0035219994 0.0013818771 -0.00023442452 -0.011713451 -389.36375 0 11600 -389.36375 -389.36375 -0.00013953965 -0.0008843303 0.00043523559 3.0475755e-05 -389.36375 0 11700 -389.36375 -389.36375 -2.018048e-05 8.452183e-05 -0.00016161224 1.6548966e-05 -389.36375 0 11800 -389.36375 -389.36375 4.2048078e-05 4.3554311e-05 4.6108291e-05 3.6481632e-05 -389.36375 0 11900 -389.36375 -389.36375 -1.1337594e-08 -7.9625887e-08 5.2121876e-08 -6.5087719e-09 -389.36375 0 12000 -389.36375 -389.36375 2.7841358e-08 4.0046295e-08 2.7799516e-08 1.5678264e-08 -389.36375 0 12083 -389.36375 -389.36375 -1.2370251e-08 1.1563947e-08 -2.5784865e-09 -4.6096213e-08 -389.36375 0 Loop time of 0.37403 on 1 procs for 699 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 = -389.36375317 -389.363753173 -389.363753173 Force two-norm initial, final = 0.00161489 5.6835e-11 Force max component initial, final = 0.00150365 5.47772e-11 Final line search alpha, max atom move = 1 5.47772e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32271 | 0.32271 | 0.32271 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012086 | 0.012086 | 0.012086 | 0.0 | 3.23 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.14 Other | | 0.03863 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12083 -389.36375 -389.36375 0.60030592 1.2572961 0.089027761 0.45459392 -389.36375 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12083 -389.36375 -389.36375 0.60030592 1.2572961 0.089027761 0.45459392 -389.36375 0 12100 -389.36375 -389.36375 -0.00048544926 -0.010419921 0.0032605546 0.0057030184 -389.36375 0 12200 -389.36375 -389.36375 1.3708e-06 -8.7361826e-05 0.00016112345 -6.9649221e-05 -389.36375 0 12300 -389.36375 -389.36375 5.427312e-07 6.3083659e-07 4.8262171e-08 9.4909484e-07 -389.36375 0 12400 -389.36375 -389.36375 -9.9361585e-08 -1.0167493e-07 -1.1365714e-07 -8.2752692e-08 -389.36375 0 12498 -389.36375 -389.36375 2.409769e-09 2.9397086e-09 2.5564352e-09 1.7331631e-09 -389.36375 0 Loop time of 0.222452 on 1 procs for 415 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 = -389.363753237 -389.36375324 -389.36375324 Force two-norm initial, final = 0.00159675 6.9122e-12 Force max component initial, final = 0.00149407 3.49332e-12 Final line search alpha, max atom move = 1 3.49332e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1919 | 0.1919 | 0.1919 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007287 | 0.007287 | 0.007287 | 0.0 | 3.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.13 Other | | 0.02292 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12498 -389.36375 -389.36375 -0.30107744 -0.63060286 -0.044758636 -0.22787084 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12498 -389.36375 -389.36375 -0.30107744 -0.63060286 -0.044758636 -0.22787084 -389.36375 0 12500 -389.36375 -389.36375 -0.0036531131 0.0032919921 -0.0082388408 -0.0060124906 -389.36375 0 12600 -389.36375 -389.36375 -5.5633929e-05 -0.00079234851 0.00037099324 0.00025445349 -389.36375 0 12700 -389.36375 -389.36375 5.5194395e-06 6.33065e-06 5.234668e-06 4.9930004e-06 -389.36375 0 12752 -389.36375 -389.36375 -3.8462869e-07 -3.899657e-07 -6.2515885e-07 -1.3876152e-07 -389.36375 0 Loop time of 0.136612 on 1 procs for 254 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363753192 -389.363753193 -389.363753193 Force two-norm initial, final = 0.000800813 1.29617e-09 Force max component initial, final = 0.000749361 7.42891e-10 Final line search alpha, max atom move = 1 7.42891e-10 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11793 | 0.11793 | 0.11793 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044687 | 0.0044687 | 0.0044687 | 0.0 | 3.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.14 Other | | 0.01399 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12752 -389.36375 -389.36375 -0.29951783 -0.62726938 -0.044351695 -0.22693243 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12752 -389.36375 -389.36375 -0.29951783 -0.62726938 -0.044351695 -0.22693243 -389.36375 0 12800 -389.36375 -389.36375 -0.00011450154 -0.0007686788 -0.00017217408 0.00059734826 -389.36375 0 12900 -389.36375 -389.36375 1.5712006e-06 5.9843134e-05 3.1634235e-05 -8.6763767e-05 -389.36375 0 13000 -389.36375 -389.36375 2.0685789e-06 -1.7703757e-05 1.4056008e-05 9.8534855e-06 -389.36375 0 13088 -389.36375 -389.36375 -3.1701738e-08 3.8681915e-08 -4.6934784e-09 -1.2909365e-07 -389.36375 0 Loop time of 0.179837 on 1 procs for 336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363753172 -389.363753173 -389.363753173 Force two-norm initial, final = 0.000796676 3.26555e-10 Force max component initial, final = 0.000745399 1.53405e-10 Final line search alpha, max atom move = 1 1.53405e-10 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15514 | 0.15514 | 0.15514 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058527 | 0.0058527 | 0.0058527 | 0.0 | 3.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.14 Other | | 0.01855 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13088 -389.36375 -389.36375 -0.29795816 -0.62393638 -0.043943736 -0.22599437 -389.36375 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13088 -389.36375 -389.36375 -0.29795816 -0.62393638 -0.043943736 -0.22599437 -389.36375 0 13100 -389.36375 -389.36375 0.030664766 0.032998828 0.028165093 0.030830377 -389.36375 0 13200 -389.36375 -389.36375 -3.8028547e-05 -9.8646316e-06 -5.0463818e-05 -5.3757192e-05 -389.36375 0 13300 -389.36375 -389.36375 -1.9718143e-06 -2.1125245e-06 -2.1183793e-06 -1.6845393e-06 -389.36375 0 13400 -389.36375 -389.36375 -2.9085517e-09 -1.6450735e-09 -8.1861934e-09 1.1056117e-09 -389.36375 0 13415 -389.36375 -389.36375 3.0747435e-09 3.8314612e-09 -4.4439703e-09 9.8367397e-09 -389.36375 0 Loop time of 0.174913 on 1 procs for 327 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 = -389.36375318 -389.36375318 -389.36375318 Force two-norm initial, final = 0.000792539 1.79981e-11 Force max component initial, final = 0.000741438 1.16892e-11 Final line search alpha, max atom move = 1 1.16892e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15069 | 0.15069 | 0.15069 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057623 | 0.0057623 | 0.0057623 | 0.0 | 3.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.15 Other | | 0.01815 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13415 -389.36375 -389.36375 0.1487484 0.31148036 0.02191082 0.11285402 -389.36375 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13415 -389.36375 -389.36375 0.1487484 0.31148036 0.02191082 0.11285402 -389.36375 0 13500 -389.36375 -389.36375 -0.00011398174 -7.339583e-05 -0.00014527787 -0.00012327151 -389.36375 0 13600 -389.36375 -389.36375 -9.3357623e-08 -1.6365807e-07 1.5005467e-07 -2.6646947e-07 -389.36375 0 13700 -389.36375 -389.36375 -2.348512e-09 1.9591492e-10 -7.6820558e-09 4.4060493e-10 -389.36375 0 13800 -389.36375 -389.36375 1.0164557e-08 1.3575903e-09 1.9885661e-08 9.2504203e-09 -389.36375 0 13835 -389.36375 -389.36375 3.0493354e-09 2.5023436e-10 4.993686e-09 3.9040857e-09 -389.36375 0 Loop time of 0.225522 on 1 procs for 420 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 = -389.363753173 -389.363753173 -389.363753173 Force two-norm initial, final = 0.000395662 7.97996e-12 Force max component initial, final = 0.000370139 5.93412e-12 Final line search alpha, max atom move = 1 5.93412e-12 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19453 | 0.19453 | 0.19453 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073087 | 0.0073087 | 0.0073087 | 0.0 | 3.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.13 Other | | 0.02334 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13835 -389.36375 -389.36375 0.14913805 0.31231314 0.022012614 0.11308839 -389.36375 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13835 -389.36375 -389.36375 0.14913805 0.31231314 0.022012614 0.11308839 -389.36375 0 13900 -389.36375 -389.36375 4.7727409e-05 2.6809629e-05 -6.973059e-05 0.00018610319 -389.36375 0 14000 -389.36375 -389.36375 -1.1645015e-06 -9.6484855e-07 -1.3774312e-06 -1.1512248e-06 -389.36375 0 14100 -389.36375 -389.36375 -2.9335292e-08 4.792877e-08 -5.4569249e-08 -8.1365398e-08 -389.36375 0 14200 -389.36375 -389.36375 -4.2222585e-09 -5.01449e-09 -6.1775767e-09 -1.4747088e-09 -389.36375 0 14251 -389.36375 -389.36375 1.4028236e-09 4.2653447e-09 -1.0844043e-08 1.0787169e-08 -389.36375 0 Loop time of 0.22244 on 1 procs for 416 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 = -389.363753173 -389.363753173 -389.363753173 Force two-norm initial, final = 0.000396695 2.02832e-11 Force max component initial, final = 0.000371129 1.28862e-11 Final line search alpha, max atom move = 1 1.28862e-11 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19195 | 0.19195 | 0.19195 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072064 | 0.0072064 | 0.0072064 | 0.0 | 3.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.13 Other | | 0.02295 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14292 ave 14292 max 14292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14292 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 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 ***********************************************************